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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:34:32 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 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.06162923 Isotope 1
1 : 0.00000000 0.00000000 -2.13837077 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-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 -2.1383707690
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.327679 0.000000 1.000000 0.000000
IC 1.327679 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 380648.49 MHz ( 12.697067 cm-1)
@ Nuclear repulsion energy : 7.727272727273 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 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 -1.09067384 -2.77221621 -9.24711792
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254779 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884403 -10.690540 -8.073244 -2.519022 -0.694003
-0.274069 -0.222224 -0.100529 -0.018114
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:34:33 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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 -459.984316145 1.47D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003123
@ MULPOP H 0.17; Cl -0.17;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.090966449 3.01D-01 -1.07D-01 5 2 2 0
Virial theorem: -V/T = 1.998829
@ MULPOP H 0.13; Cl -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.097929981 8.15D-02 -6.96D-03 5 2 2 0
Virial theorem: -V/T = 1.999829
@ MULPOP H 0.12; Cl -0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.098648878 2.03D-02 -7.19D-04 5 2 2 0
Virial theorem: -V/T = 1.999574
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 5 -460.098720988 3.35D-03 -7.21D-05 5 2 2 0
Virial theorem: -V/T = 1.999595
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 6 -460.098722834 7.45D-04 -1.85D-06 5 2 2 0
Virial theorem: -V/T = 1.999596
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 7 -460.098722910 2.05D-04 -7.52D-08 5 2 2 0
Virial theorem: -V/T = 1.999598
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 8 -460.098722916 4.35D-05 -6.89D-09 5 2 2 0
Virial theorem: -V/T = 1.999598
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 9 -460.098722917 2.98D-06 -2.54D-10 5 2 2 0
Virial theorem: -V/T = 1.999598
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 10 -460.098722917 4.39D-07 -6.82D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.098722916659 4.39D-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 -104.84291447 -10.57062798 -8.03828248 -1.14010960 -0.64716774
0.13790886 0.31426459 0.38508232 0.57435634 0.65553462
0.94866315 1.43865689 1.57402877 1.69139208 2.15024112
2.23495532 2.33118268 2.35627592 3.31330742 3.66091790
4.15758722 4.54839526 5.04569450 5.24954247 6.74871401
2 B1 -8.03532626 -0.47878235 0.43184848 0.56835505 1.11589659
1.73138085 2.18117950 2.40495447 2.65265232 3.98262335
4.34772020 4.62064849
3 B2 -8.03532626 -0.47878235 0.43184848 0.56835505 1.11589659
1.73138085 2.18117950 2.40495447 2.65265232 3.98262335
4.34772020 4.62064849
4 A2 0.65553462 2.23495532 2.33118268 3.66091790
E(LUMO) : 0.13790886 au (symmetry 1)
- E(HOMO) : -0.47878235 au (symmetry 3)
------------------------------------------
gap : 0.61669121 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.117 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.098722916659
@ Nuclear repulsion: 7.727272727273
@ Electronic energy: -467.825995643932
@ Final gradient norm: 0.000000438895
Date and time (Linux) : Thu Jan 16 08:34:33 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0015 0.0021 -0.4625 0.6654 -0.3366 0.0250
2 H :s -0.0000 -0.0015 -0.0023 0.1242 -0.0627 0.1370 -1.6521
3 H :s -0.0000 -0.0001 -0.0006 0.1635 -0.1964 -2.1881 0.3886
4 H :pz 0.0000 -0.0001 -0.0000 -0.0147 0.0140 0.0070 -0.0167
5 H :pz -0.0000 -0.0006 -0.0006 -0.0166 0.0193 -0.1563 0.0044
6 H :dxx 0.0000 0.0000 -0.0000 -0.0005 -0.0021 -0.0154 0.0683
7 H :dyy 0.0000 0.0000 -0.0000 -0.0005 -0.0021 -0.0154 0.0683
8 H :dzz -0.0000 -0.0002 -0.0001 -0.0033 0.0006 -0.0355 0.0602
9 Cl :s -1.0000 -0.0007 -0.0001 0.0022 -0.0001 -0.0156 -0.0079
10 Cl :s 0.0001 0.9949 -0.0041 0.0228 -0.0078 -0.0913 -0.0387
11 Cl :s 0.0005 -0.0100 0.0028 -0.8688 -0.3393 0.0954 0.0137
12 Cl :s -0.0000 0.0052 0.0010 -0.0065 0.0104 -0.2026 -0.1688
13 Cl :s -0.0002 -0.0031 -0.0010 0.0340 -0.1796 2.3380 1.2252
14 Cl :pz 0.0000 -0.0047 -1.0065 -0.0229 0.0435 0.1317 0.2434
15 Cl :pz -0.0001 -0.0033 -0.0251 0.0828 -0.6718 0.1379 0.7356
16 Cl :pz -0.0000 0.0003 0.0086 0.0199 -0.0443 -0.2151 -0.3592
17 Cl :pz 0.0000 0.0015 0.0112 -0.0190 0.0595 -1.1523 -1.4454
18 Cl :dxx -0.0001 0.0010 -0.0005 0.0019 -0.0110 -0.0167 0.0127
19 Cl :dyy -0.0001 0.0010 -0.0005 0.0019 -0.0110 -0.0167 0.0127
20 Cl :dzz -0.0001 0.0016 0.0002 -0.0160 0.0295 -0.0293 -0.1041
21 Cl :dxx -0.0000 0.0021 -0.0001 -0.0014 -0.0012 -0.1809 -0.0895
22 Cl :dyy -0.0000 0.0021 -0.0001 -0.0014 -0.0012 -0.1809 -0.0895
23 Cl :dzz -0.0000 0.0021 0.0003 -0.0098 0.0302 -0.1141 -0.2054
24 Cl :fxxz 0.0000 0.0003 0.0020 -0.0008 0.0011 -0.0251 -0.0500
25 Cl :fyyz 0.0000 0.0003 0.0020 -0.0008 0.0011 -0.0251 -0.0500
26 Cl :fzzz 0.0000 0.0001 0.0017 0.0032 -0.0069 -0.0413 -0.0424
Orbital 8 9 10 11 12 13 14
1 H :s -0.0651 0.3202 0.0000 -0.8367 0.9556 2.9953 3.9513
2 H :s 0.0893 -0.7136 -0.0000 2.5699 2.9537 0.5687 -6.0779
3 H :s -0.7238 -2.9708 -0.0000 0.0829 -0.5281 0.5181 -2.0244
4 H :pz -0.0094 -0.0478 -0.0000 0.0616 -0.0026 -0.0300 0.0537
5 H :pz 0.1236 -0.8237 -0.0000 -0.4294 2.1043 2.4317 -1.7837
6 H :dxx 0.0040 0.0086 -0.0032 -0.0830 0.0353 0.1566 0.2895
7 H :dyy 0.0040 0.0086 0.0032 -0.0830 0.0353 0.1566 0.2895
8 H :dzz 0.0045 -0.0873 -0.0000 -0.0656 0.1373 0.2511 0.1700
9 Cl :s -0.0301 -0.0408 0.0000 0.0096 0.0993 -0.1588 0.1016
10 Cl :s -0.1156 -0.2294 0.0000 0.0292 0.9812 -1.2677 0.7595
11 Cl :s -0.4341 -0.7199 0.0000 -0.0388 2.9761 -3.3544 1.7905
12 Cl :s -1.3633 -1.2399 -0.0000 0.4695 -2.5245 1.3157 -0.5288
13 Cl :s 6.2763 7.9714 0.0000 -2.3397 4.4768 -4.6571 2.4653
14 Cl :pz -0.5134 0.6736 -0.0000 -0.2214 1.0240 1.4297 1.6677
15 Cl :pz -2.1867 2.9077 -0.0000 -0.6655 4.0030 5.2530 5.1013
16 Cl :pz 0.7283 -1.0238 0.0000 0.3247 -1.0652 -1.7031 -2.9402
17 Cl :pz 1.2005 -3.5472 0.0000 1.2245 -0.9459 -0.8058 -3.3672
18 Cl :dxx -0.2070 -0.1827 -0.0815 0.1247 -0.4630 0.2173 -0.1480
19 Cl :dyy -0.2070 -0.1827 0.0815 0.1247 -0.4630 0.2173 -0.1480
20 Cl :dzz -0.2292 -0.1210 -0.0000 -0.0310 -0.4229 0.2439 0.0432
21 Cl :dxx -0.9851 -1.0563 -0.4465 0.6318 -1.6123 1.2620 -0.4273
22 Cl :dyy -0.9851 -1.0563 0.4465 0.6318 -1.6123 1.2620 -0.4273
23 Cl :dzz -1.1018 -0.5504 -0.0000 -0.2501 -2.9247 -0.1790 -0.0459
24 Cl :fxxz 0.0837 -0.1126 0.0044 0.0396 -0.0157 -0.0726 -0.3487
25 Cl :fyyz 0.0837 -0.1126 -0.0044 0.0396 -0.0157 -0.0726 -0.3487
26 Cl :fzzz 0.0878 -0.1831 -0.0000 0.0461 0.0589 -0.0535 -0.5216
Orbital 15
1 H :s -4.4907
2 H :s 11.1904
3 H :s 0.8225
4 H :pz -0.1088
5 H :pz 3.7654
6 H :dxx -0.2857
7 H :dyy -0.2857
8 H :dzz -0.3333
9 Cl :s -0.1215
10 Cl :s -0.8032
11 Cl :s -1.5955
12 Cl :s -1.3105
13 Cl :s 2.5776
14 Cl :pz 6.3562
15 Cl :pz 21.1510
16 Cl :pz -8.9520
17 Cl :pz -7.6628
18 Cl :dxx -0.0715
19 Cl :dyy -0.0715
20 Cl :dzz -0.2457
21 Cl :dxx -0.7169
22 Cl :dyy -0.7169
23 Cl :dzz -2.4164
24 Cl :fxxz -0.7781
25 Cl :fyyz -0.7781
26 Cl :fzzz -0.8265
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0077 -0.0062 0.0319 0.1013 -0.0021 0.1425
2 H :px 0.0001 -0.0267 0.0333 -0.4704 -1.4773 -0.1445 0.1053
3 H :dxz 0.0001 -0.0037 0.0028 0.0018 -0.0483 -0.0137 0.1481
4 Cl :px -1.0058 0.0113 1.2812 0.1221 0.2042 3.9074 0.0092
5 Cl :px -0.0186 -0.9338 5.0347 0.4999 0.8011 12.3523 -0.0054
6 Cl :px 0.0083 -0.0151 -1.7956 -0.1672 -0.2682 -6.0278 -0.0231
7 Cl :px 0.0088 -0.0400 -3.3939 -0.0793 0.1122 -5.4182 -0.0227
8 Cl :dxz 0.0005 0.0070 -0.0102 0.1603 -0.1062 0.0056 -1.1006
9 Cl :dxz -0.0002 0.0112 0.0027 0.6002 -1.0224 -0.0918 0.9263
10 Cl :fxxx 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540
11 Cl :fxyy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540
12 Cl :fxzz 0.0013 -0.0055 -0.1991 -0.0130 -0.0023 -0.7295 0.1608
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1527 -1.2574 -0.1517 0.3154
2 H :px -0.0000 -0.8726 0.8989 0.4289 0.7740
3 H :dxz 0.0000 -0.0092 0.2689 0.3947 1.3500
4 Cl :px 0.0000 0.3468 0.4697 -2.9211 0.5828
5 Cl :px 0.0000 1.0999 1.9459 -12.0299 2.5939
6 Cl :px -0.0000 -0.5262 -0.6307 3.6903 -0.7096
7 Cl :px -0.0000 -0.2239 -0.9747 4.7837 -1.1535
8 Cl :dxz -0.0000 0.5570 -0.0598 0.0613 0.3258
9 Cl :dxz -0.0000 -0.8374 0.2293 0.2560 0.6569
10 Cl :fxxx -0.2041 -0.2033 -0.2070 1.0408 -0.1959
11 Cl :fxyy 0.6124 -0.2033 -0.2070 1.0408 -0.1959
12 Cl :fxzz -0.0000 0.5977 -0.0735 0.8553 -0.8869
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0077 -0.0062 0.0319 0.1013 -0.0021 0.1425
2 H :py 0.0001 -0.0267 0.0333 -0.4704 -1.4773 -0.1445 0.1053
3 H :dyz 0.0001 -0.0037 0.0028 0.0018 -0.0483 -0.0137 0.1481
4 Cl :py -1.0058 0.0113 1.2812 0.1221 0.2042 3.9074 0.0092
5 Cl :py -0.0186 -0.9338 5.0347 0.4999 0.8011 12.3523 -0.0054
6 Cl :py 0.0083 -0.0151 -1.7956 -0.1672 -0.2682 -6.0278 -0.0231
7 Cl :py 0.0088 -0.0400 -3.3939 -0.0793 0.1122 -5.4182 -0.0227
8 Cl :dyz 0.0005 0.0070 -0.0102 0.1603 -0.1062 0.0056 -1.1006
9 Cl :dyz -0.0002 0.0112 0.0027 0.6002 -1.0224 -0.0918 0.9263
10 Cl :fxxy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540
11 Cl :fyyy 0.0014 -0.0009 -0.2002 -0.0186 -0.0213 -0.7110 -0.0540
12 Cl :fyzz 0.0013 -0.0055 -0.1991 -0.0130 -0.0023 -0.7295 0.1608
Orbital 8 9 10 11 12
1 H :py 0.0000 0.1527 -1.2574 -0.1517 0.3154
2 H :py -0.0000 -0.8726 0.8989 0.4289 0.7740
3 H :dyz -0.0000 -0.0092 0.2689 0.3947 1.3500
4 Cl :py -0.0000 0.3468 0.4697 -2.9211 0.5828
5 Cl :py -0.0000 1.0999 1.9459 -12.0299 2.5939
6 Cl :py 0.0000 -0.5262 -0.6307 3.6903 -0.7096
7 Cl :py 0.0000 -0.2239 -0.9747 4.7837 -1.1535
8 Cl :dyz -0.0000 0.5570 -0.0598 0.0613 0.3258
9 Cl :dyz 0.0000 -0.8374 0.2293 0.2560 0.6569
10 Cl :fxxy 0.6124 -0.2033 -0.2070 1.0408 -0.1959
11 Cl :fyyy -0.2041 -0.2033 -0.2070 1.0408 -0.1959
12 Cl :fyzz 0.0000 0.5977 -0.0735 0.8553 -0.8869
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0063 -0.0071 -0.2035 1.0342
2 Cl :dxy 0.1629 -1.2359 0.0317 0.0338
3 Cl :dxy 0.8930 0.8702 0.0227 -0.1982
4 Cl :fxyz -0.0087 0.0272 0.9265 0.4685
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:34:33 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8429
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5706
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0383
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0353
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0353
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 : -460.3021460379364385
Iter. 1: Coupled cluster CC2 energy : -460.3021266603531672
Iter. 2: Coupled cluster CC2 energy : -460.3026280097845984
Iter. 3: Coupled cluster CC2 energy : -460.3026756431158333
Iter. 4: Coupled cluster CC2 energy : -460.3026705204277960
Iter. 5: Coupled cluster CC2 energy : -460.3026703353304470
Iter. 6: Coupled cluster CC2 energy : -460.3026704409491003
Iter. 7: Coupled cluster CC2 energy : -460.3026704149451120
Iter. 8: Coupled cluster CC2 energy : -460.3026704177372039
CC2 energy converged to within 0.10D-07 is -460.302670417737
Final 2-norm of the CC vector function: 4.75702612D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0987229167
Total MP2 energy: -460.3021460379
Total CC2 energy: -460.3026704177
+--------------------------------------------+
! 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. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5089515881 13.8492772070
2 0.6128127581 16.6754834091
3 0.6407464153 17.4355968874
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.793718829677687
@@ 1 2 -459.689857659648851
@@ 1 3 -459.661924002454271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8844 %
Double Excitation Contribution : 3.1156 %
||T1||/||T2|| : 5.5764
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 | | 0.952003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.041649 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.040836 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.054202 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.042594 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.045014 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.042594 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.045014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8823 %
Double Excitation Contribution : 2.1177 %
||T1||/||T2|| : 6.7986
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 | | 0.697419 |
| 3 3 | 1 1 | 53 | | -0.697419 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042086 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1494 %
Double Excitation Contribution : 2.8506 %
||T1||/||T2|| : 5.8378
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 | | -0.826121 |
| 2 2 | 2 1 | 44 | | -0.334662 |
| 3 3 | 2 1 | 54 | | -0.334662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.044806 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.040069 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.040069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033768
--------------------------
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. 53
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417963367 12.0218898618
2 0.5628774552 15.3166746966
3 0.5782129500 15.7339747371
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.860874080988367
@@ 1 2 -459.739792962535148
@@ 1 3 -459.724457467755485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2906 %
Double Excitation Contribution (+/-): 0.1953 % / 0.5142 %
||T1||/||T2|| : 11.8303
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 | | 0.870519 |
| 1 1 | 2 2 | 23 | | 0.392305 |
| 1 1 | 4 2 | 25 | | -0.238866 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.019408 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018224 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017022 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018224 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5270 %
Double Excitation Contribution (+/-): 0.1879 % / 0.2852 %
||T1||/||T2|| : 14.5052
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 | | 0.683057 |
| 3 3 | 1 1 | 53 | | 0.683057 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3627 %
Double Excitation Contribution (+/-): 0.1803 % / 0.4570 %
||T1||/||T2|| : 12.4861
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 | | 0.327125 |
| 1 1 | 2 2 | 23 | | -0.521453 |
| 2 2 | 2 1 | 44 | | 0.523301 |
| 3 3 | 2 1 | 54 | | 0.523301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005455 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.009941 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005473 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | -0.005849 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004848 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.008693 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007640 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004325 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.006228 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004140 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.004440 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.005635 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.004408 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.008076 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.006384 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010726 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004399 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.005149 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.005802 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004729 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004397 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.003986 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.008274 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.014612 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | 0.003527 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.003557 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004382 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010214 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012492 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.006327 |
| 2 1 2 1 | 3 1 1 2 | 45 22 | (-) 1012 | -0.003566 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004230 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.004227 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010106 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005353 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.003343 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005284 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007579 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003740 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.004151 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.004696 |
| 2 1 2 1 | 2 3 1 2 | 44 24 | (-) 970 | -0.003800 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.003645 |
| 2 1 2 1 | 2 4 1 2 | 44 25 | (-) 971 | 0.003288 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.003750 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.003302 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004044 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004242 |
| 2 1 2 1 | 2 7 1 2 | 44 28 | (+) 974 | -0.003529 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005010 |
| 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.003857 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004729 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004397 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.003986 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.008274 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.014612 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | 0.003527 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.003557 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004382 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010214 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012492 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.006327 |
| 3 1 3 1 | 3 1 1 2 | 55 22 | (-) 1507 | -0.003566 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004230 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.004227 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010106 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005353 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.003343 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005284 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007579 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003740 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.004151 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.004696 |
| 3 1 3 1 | 2 3 1 2 | 54 24 | (-) 1455 | -0.003800 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.003645 |
| 3 1 3 1 | 2 4 1 2 | 54 25 | (-) 1456 | 0.003288 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.003750 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.003302 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004044 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004242 |
| 3 1 3 1 | 2 7 1 2 | 54 28 | (+) 1459 | -0.003529 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005010 |
| 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.003857 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007643 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005428 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005428 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004608 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.005093 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003388 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.005093 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003388 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007643 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004346 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004624 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.003406 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.007466 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.010876 |
| 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | -0.003373 |
| 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.003488 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.005569 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | -0.003763 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004382 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.010876 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004044 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.003373 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.005569 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.003992 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.003992 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.007537 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | 0.007537 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004346 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004624 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.003406 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004382 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.010876 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004044 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.003373 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.005569 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.007466 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.010876 |
| 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.003373 |
| 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.003488 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.005569 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | -0.003763 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.003992 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.003992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003193
*******************************************************************************
--------------------------
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 0.3370365292 9.1712304875
2 0.4761700923 12.9572473315
3 0.5692335402 15.4896325669
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.965633888587035
@@ 2 2 -459.826500325412553
@@ 2 3 -459.733436877560393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0163 %
Double Excitation Contribution : 2.9837 %
||T1||/||T2|| : 5.7023
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 | | 0.945899 |
| 1 2 | 2 1 | 22 | | 0.207021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.043000 |
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | 0.036318 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.036174 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056273 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.046202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2509 %
Double Excitation Contribution : 2.7491 %
||T1||/||T2|| : 5.9478
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 | | -0.214862 |
| 1 2 | 2 1 | 22 | | 0.922798 |
| 1 2 | 3 1 | 23 | | 0.225782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.036382 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.054359 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.034669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1747 %
Double Excitation Contribution : 2.8253 %
||T1||/||T2|| : 5.8647
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 | | -0.234184 |
| 1 2 | 3 1 | 23 | | 0.951882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067226 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.046926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033617
*******************************************************************************
--------------------------
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 0.3149790822 8.5710168243
2 0.4464225880 12.1477765627
3 0.5537294957 15.0677460562
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.987691335519798
@@ 2 2 -459.856247829713197
@@ 2 3 -459.748940922024588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1666 %
Double Excitation Contribution (+/-): 0.2140 % / 0.6194 %
||T1||/||T2|| : 10.9081
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 | | 0.920936 |
| 1 2 | 2 1 | 22 | | 0.306443 |
| 1 2 | 4 1 | 24 | | -0.204911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.019191 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.027136 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.019178 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.021157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2359 %
Double Excitation Contribution (+/-): 0.2044 % / 0.5597 %
||T1||/||T2|| : 11.3964
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 | | -0.309904 |
| 1 2 | 2 1 | 22 | | 0.887565 |
| 1 2 | 3 1 | 23 | | 0.292801 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1933 %
Double Excitation Contribution (+/-): 0.2104 % / 0.5963 %
||T1||/||T2|| : 11.0891
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 | | -0.291229 |
| 1 2 | 3 1 | 23 | | 0.942849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.024107 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017963
*******************************************************************************
--------------------------
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 0.3370365292 9.1712304875
2 0.4761700923 12.9572473315
3 0.5692335402 15.4896325669
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.965633888587035
@@ 3 2 -459.826500325412553
@@ 3 3 -459.733436877560393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0163 %
Double Excitation Contribution : 2.9837 %
||T1||/||T2|| : 5.7023
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 | | 0.945899 |
| 1 3 | 2 1 | 26 | | 0.207021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.036174 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.046202 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056273 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.043000 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | 0.036318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2509 %
Double Excitation Contribution : 2.7491 %
||T1||/||T2|| : 5.9478
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 | | -0.214862 |
| 1 3 | 2 1 | 26 | | 0.922798 |
| 1 3 | 3 1 | 27 | | 0.225782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.036382 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.034669 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.054359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1747 %
Double Excitation Contribution : 2.8253 %
||T1||/||T2|| : 5.8647
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 | | -0.234184 |
| 1 3 | 3 1 | 27 | | 0.951882 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.046926 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033617
*******************************************************************************
--------------------------
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 0.3149790822 8.5710168243
2 0.4464225880 12.1477765627
3 0.5537294957 15.0677460562
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.987691335519798
@@ 3 2 -459.856247829713197
@@ 3 3 -459.748940922024644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1666 %
Double Excitation Contribution (+/-): 0.2140 % / 0.6194 %
||T1||/||T2|| : 10.9081
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 | | 0.920936 |
| 1 3 | 2 1 | 26 | | 0.306443 |
| 1 3 | 4 1 | 28 | | -0.204911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.021157 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.027136 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.019191 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.019178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2359 %
Double Excitation Contribution (+/-): 0.2044 % / 0.5597 %
||T1||/||T2|| : 11.3964
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 | | -0.309904 |
| 1 3 | 2 1 | 26 | | 0.887565 |
| 1 3 | 3 1 | 27 | | 0.292801 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1933 %
Double Excitation Contribution (+/-): 0.2104 % / 0.5963 %
||T1||/||T2|| : 11.0891
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 | | -0.291229 |
| 1 3 | 3 1 | 27 | | 0.942849 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023042 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.024107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017963
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 19
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 0.6128129550 16.6754887684
2 0.6155387665 16.7496618723
3 0.6507426303 17.7076077355
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.689857462698569
@@ 4 2 -459.687131651204197
@@ 4 3 -459.651927787416355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4696 %
Double Excitation Contribution : 2.5304 %
||T1||/||T2|| : 6.2064
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 | | 0.695956 |
| 3 2 | 1 1 | 9 | | 0.695939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044924 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039066 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039067 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5961 %
Double Excitation Contribution : 2.4039 %
||T1||/||T2|| : 6.3717
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 | | 0.695434 |
| 3 2 | 1 1 | 9 | | -0.695431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036700 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036700 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036700 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7703 %
Double Excitation Contribution : 2.2297 %
||T1||/||T2|| : 6.6219
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 | | 0.695598 |
| 3 2 | 2 1 | 10 | | -0.695610 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.030629 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.030629 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.030628 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.030628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029864
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 19
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 0.5929278424 16.1343873294
2 0.6172828937 16.7971219880
3 0.6208293847 16.8936269170
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.709742575298492
@@ 4 2 -459.685387523989732
@@ 4 3 -459.681841032997795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3436 %
Double Excitation Contribution (+/-): 0.1672 % / 0.4892 %
||T1||/||T2|| : 12.3019
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 | | 0.698643 |
| 3 2 | 1 1 | 9 | | 0.698642 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016924 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2373 %
Double Excitation Contribution (+/-): 0.1685 % / 0.5942 %
||T1||/||T2|| : 11.4068
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 | | 0.701293 |
| 3 2 | 1 1 | 9 | | -0.701292 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021509 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4608 %
Double Excitation Contribution (+/-): 0.1284 % / 0.4108 %
||T1||/||T2|| : 13.5818
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 | | 0.696122 |
| 3 2 | 2 1 | 10 | | 0.696115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004210 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004211 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005559 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005559 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005100 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.007790 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.005378 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014194 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003236 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004270 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | 0.003355 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.004160 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.003421 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003558 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.005136 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006970 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.005378 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014194 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003558 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.005137 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003236 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006970 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005100 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.007790 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004271 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | -0.003355 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.004160 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | -0.003421 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.004225 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.004716 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.004086 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | -0.004246 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.003419 |
| 4 1 2 2 | 2 16 1 1 | 22 36 | (+) 1597 | 0.004793 |
| 1 1 3 2 | 8 1 1 1 | 32 21 | (-) 932 | -0.004705 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003351 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004546 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003351 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.004714 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | -0.004245 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.003419 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.004138 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | 0.004445 |
| 1 1 3 2 | 8 9 1 1 | 32 29 | (-) 1292 | -0.003510 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004546 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | -0.003530 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.004138 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | -0.004694 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | 0.004445 |
| 1 1 3 2 | 1 16 1 1 | 25 36 | (-) 1600 | 0.003510 |
| 1 1 3 2 | 2 16 1 1 | 26 36 | (+) 1601 | 0.003291 |
| 1 1 3 2 | 18 16 1 1 | 42 36 | (-) 1617 | -0.004705 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.002959 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | -0.004045 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006507 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008378 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | (+) 2616 | 0.003131 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | (-) 2616 | 0.004366 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003767 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006076 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | 0.003725 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.006989 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003273 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005304 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.003778 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.009764 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004010 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.003089 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004115 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004339 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003165 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003007 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.003778 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.003984 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005574 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.005839 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.003596 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.007203 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.003266 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.004179 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.003473 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.005161 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | 0.004124 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.003762 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.003258 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | 0.003164 |
| 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | -0.003384 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.004553 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004227 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005308 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005854 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.004225 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.006637 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005268 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007299 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003370 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004100 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005518 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | 0.003771 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004042 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.002959 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.003985 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005575 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.004045 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006507 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008378 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.003257 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | 0.003163 |
| 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | -0.003384 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | (+) 3236 | -0.003131 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | (-) 3236 | -0.004366 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.003089 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004115 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.004225 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.006638 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005268 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007300 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003370 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004101 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003767 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006076 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005518 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004339 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005303 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.004552 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004229 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003166 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003273 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.005837 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.003595 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.007203 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.003267 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.004178 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.003473 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | -0.005163 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.004125 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.003763 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005854 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.009763 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004011 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | 0.003725 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005308 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.006989 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003007 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | 0.003771 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.002937
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 : -460.3026704177372039
Iter. 1: Coupled cluster CCSD energy : -460.3177798531668827
Iter. 2: Coupled cluster CCSD energy : -460.3219263746791512
Iter. 3: Coupled cluster CCSD energy : -460.3219257173517462
Iter. 4: Coupled cluster CCSD energy : -460.3219265162904321
Iter. 5: Coupled cluster CCSD energy : -460.3219259558468366
Iter. 6: Coupled cluster CCSD energy : -460.3219263368102361
Iter. 7: Coupled cluster CCSD energy : -460.3219266288185167
Iter. 8: Coupled cluster CCSD energy : -460.3219265865153602
Iter. 9: Coupled cluster CCSD energy : -460.3219265824586728
CCSD energy converged to within 0.10D-07 is -460.321926582459
Final 2-norm of the CC vector function: 4.36780738D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0987229167
Total RSTAR energy: -460.3026704177
Total CCSD energy: -460.3219265825
+--------------------------------------------+
! 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 0.5045692145 13.7300267575
2 0.6074583065 16.5297813701
3 0.6337492074 17.2451931751
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.817357367913075
@@ 1 2 -459.714468275942465
@@ 1 3 -459.688177375067255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4570 %
Double Excitation Contribution : 4.5430 %
||T1||/||T2|| : 4.5838
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 | | 0.942474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.046666 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.047363 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.062678 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.045698 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.044953 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.045698 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.044953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195404
Printed all double excitations greater than 0.042629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6665 %
Double Excitation Contribution : 3.3335 %
||T1||/||T2|| : 5.3850
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 | | 0.692802 |
| 3 3 | 1 1 | 53 | | -0.692802 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052429 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196638
Printed all double excitations greater than 0.036516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4170 %
Double Excitation Contribution : 4.5830 %
||T1||/||T2|| : 4.5629
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 | | -0.816076 |
| 2 2 | 2 1 | 44 | | -0.329890 |
| 3 3 | 2 1 | 54 | | -0.329890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.056184 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.045240 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.045240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042816
--------------------------
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 0.4378525991 11.9145753009
2 0.5611271139 15.2690454883
3 0.5745757528 15.6350015663
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.884073983376936
@@ 1 2 -459.760799468509902
@@ 1 3 -459.747350829691300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0030 %
Double Excitation Contribution (+/-): 0.1992 % / 0.7978 %
||T1||/||T2|| : 9.9650
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 | | 0.867796 |
| 1 1 | 2 2 | 23 | | 0.393976 |
| 1 1 | 4 2 | 25 | | -0.241715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.022987 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.020298 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.020298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3470 %
Double Excitation Contribution (+/-): 0.2335 % / 0.4195 %
||T1||/||T2|| : 12.3343
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 | | 0.679985 |
| 3 3 | 1 1 | 53 | | 0.679985 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.028763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1097 %
Double Excitation Contribution (+/-): 0.1862 % / 0.7041 %
||T1||/||T2|| : 10.5508
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 | | 0.333195 |
| 1 1 | 2 2 | 23 | | -0.536937 |
| 2 2 | 2 1 | 44 | | 0.507577 |
| 3 3 | 2 1 | 54 | | 0.507577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005147 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.009314 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005782 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | -0.005678 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006618 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.012002 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.009094 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004277 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.008946 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.005339 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.006123 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.007339 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.003835 |
| 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004071 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.005095 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.009070 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.007400 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012546 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004428 |
| 1 1 1 1 | 6 2 2 2 | 27 23 | (-) 374 | -0.004022 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.006761 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.006606 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004287 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.003910 |
| 2 1 2 1 | 3 1 1 1 | 45 1 | (-) 991 | 0.003804 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005252 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.007667 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.018319 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004282 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.004239 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004109 |
| 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | 0.004339 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010105 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.014714 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.007481 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004957 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.005192 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010873 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005343 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.005580 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005158 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.009921 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004499 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005517 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.006447 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004154 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004555 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.003852 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005488 |
| 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.003957 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004287 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.003910 |
| 3 1 3 1 | 3 1 1 1 | 55 1 | (-) 1486 | 0.003804 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005252 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.007667 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.018319 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004282 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.004239 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004109 |
| 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | 0.004339 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010105 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.014714 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.007481 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004957 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.005192 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010873 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005343 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.005580 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005158 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.009921 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004499 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005517 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.006447 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004154 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004555 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.003852 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005488 |
| 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.003957 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009624 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.005060 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005933 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005933 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005381 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.004584 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.004584 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009624 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004805 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003844 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005476 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004449 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010033 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.013625 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004546 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004051 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.004117 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004019 |
| 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.004198 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.006718 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | -0.005746 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004109 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.013625 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004555 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.004117 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.006718 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.003967 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.006944 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.003967 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.006944 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.007732 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | 0.007732 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004805 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003844 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005476 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004449 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004109 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.013625 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004555 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.004117 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.006718 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010033 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.013625 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004546 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004051 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004117 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004019 |
| 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.004198 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.006718 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | -0.005746 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.003967 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.006944 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.003967 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.006944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.003774
*******************************************************************************
--------------------------
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 0.3341058981 9.0914839597
2 0.4721008769 12.8465183483
3 0.5640680838 15.3490733480
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.987820684371457
@@ 2 2 -459.849825705516537
@@ 2 3 -459.757858498689586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8398 %
Double Excitation Contribution : 4.1602 %
||T1||/||T2|| : 4.7997
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 | | 0.936334 |
| 1 2 | 2 1 | 22 | | 0.217597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.050183 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.048489 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.062251 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.045783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.040793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0483 %
Double Excitation Contribution : 3.9517 %
||T1||/||T2|| : 4.9300
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 | | -0.226739 |
| 1 2 | 2 1 | 22 | | 0.911291 |
| 1 2 | 3 1 | 23 | | 0.233927 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.064959 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.045761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8217 %
Double Excitation Contribution : 4.1783 %
||T1||/||T2|| : 4.7889
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 | | -0.242021 |
| 1 2 | 3 1 | 23 | | 0.942369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.081773 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040882
*******************************************************************************
--------------------------
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 0.3127786335 8.5111395676
2 0.4437510408 12.0750800647
3 0.5497554722 14.9596073766
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.009147949004500
@@ 2 2 -459.878175541661335
@@ 2 3 -459.772171110219176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9242 %
Double Excitation Contribution (+/-): 0.1980 % / 0.8778 %
||T1||/||T2|| : 9.5891
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 | | 0.916558 |
| 1 2 | 2 1 | 22 | | 0.313249 |
| 1 2 | 4 1 | 24 | | -0.208493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.022595 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030713 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.021621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0125 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7952 %
||T1||/||T2|| : 10.0133
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 | | -0.315276 |
| 1 2 | 2 1 | 22 | | 0.882394 |
| 1 2 | 3 1 | 23 | | 0.299593 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.021306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9030 %
Double Excitation Contribution (+/-): 0.2052 % / 0.8918 %
||T1||/||T2|| : 9.4952
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 | | -0.297508 |
| 1 2 | 3 1 | 23 | | 0.939291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029255 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020947
*******************************************************************************
--------------------------
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 0.3341058981 9.0914839597
2 0.4721008769 12.8465183483
3 0.5640680838 15.3490733480
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.987820684371513
@@ 3 2 -459.849825705516537
@@ 3 3 -459.757858498689643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8398 %
Double Excitation Contribution : 4.1602 %
||T1||/||T2|| : 4.7997
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 | | 0.936334 |
| 1 3 | 2 1 | 26 | | 0.217597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.048489 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.045783 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.062251 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.050183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.040793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0483 %
Double Excitation Contribution : 3.9517 %
||T1||/||T2|| : 4.9300
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 | | -0.226739 |
| 1 3 | 2 1 | 26 | | 0.911291 |
| 1 3 | 3 1 | 27 | | 0.233927 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.045761 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.064959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8217 %
Double Excitation Contribution : 4.1783 %
||T1||/||T2|| : 4.7889
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 | | -0.242021 |
| 1 3 | 3 1 | 27 | | 0.942369 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051943 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.081773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040882
*******************************************************************************
--------------------------
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 0.3127786335 8.5111395676
2 0.4437510408 12.0750800647
3 0.5497554722 14.9596073766
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.009147949004500
@@ 3 2 -459.878175541661335
@@ 3 3 -459.772171110219176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9242 %
Double Excitation Contribution (+/-): 0.1980 % / 0.8778 %
||T1||/||T2|| : 9.5891
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 | | 0.916558 |
| 1 3 | 2 1 | 26 | | 0.313249 |
| 1 3 | 4 1 | 28 | | -0.208493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.021621 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030713 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.022595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0125 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7952 %
||T1||/||T2|| : 10.0133
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 | | -0.315276 |
| 1 3 | 2 1 | 26 | | 0.882394 |
| 1 3 | 3 1 | 27 | | 0.299593 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.021306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9030 %
Double Excitation Contribution (+/-): 0.2052 % / 0.8918 %
||T1||/||T2|| : 9.4952
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 | | -0.297508 |
| 1 3 | 3 1 | 27 | | 0.939291 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026853 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020947
*******************************************************************************
--------------------------
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 0.6074583115 16.5297815066
2 0.6097942341 16.5933451930
3 0.6432313208 17.5032146059
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.714468270928592
@@ 4 2 -459.712132348363582
@@ 4 3 -459.678695261670327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0323 %
Double Excitation Contribution : 3.9677 %
||T1||/||T2|| : 4.9197
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 | | 0.690525 |
| 3 2 | 1 1 | 9 | | 0.690526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057758 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.046755 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046755 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2101 %
Double Excitation Contribution : 3.7899 %
||T1||/||T2|| : 5.0384
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 | | 0.690171 |
| 3 2 | 1 1 | 9 | | -0.690171 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044260 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044260 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044260 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2947 %
Double Excitation Contribution : 3.7053 %
||T1||/||T2|| : 5.0979
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 | | 0.689916 |
| 3 2 | 2 1 | 10 | | -0.689916 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.038787 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.038787 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.038787 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.038787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038498
*******************************************************************************
--------------------------
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 0.5894391280 16.0394545810
2 0.6108408575 16.6218252654
3 0.6163966943 16.7730072737
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.732487454437774
@@ 4 2 -459.711085724929603
@@ 4 3 -459.705529888181729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0794 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7573 %
||T1||/||T2|| : 10.3741
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 | | 0.697450 |
| 3 2 | 1 1 | 9 | | 0.697450 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020648 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8434 %
Double Excitation Contribution (+/-): 0.1738 % / 0.9829 %
||T1||/||T2|| : 9.2444
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 | | 0.699477 |
| 3 2 | 1 1 | 9 | | -0.699477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027497 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1835 %
Double Excitation Contribution (+/-): 0.1275 % / 0.6890 %
||T1||/||T2|| : 11.0216
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 | | 0.695278 |
| 3 2 | 2 1 | 10 | | 0.695278 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019602 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018072
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 : -460.3219265824586728
Iter. 1: Coupled cluster CC3 energy : -460.3291259448236588
Iter. 2: Coupled cluster CC3 energy : -460.3295099358151674
Iter. 3: Coupled cluster CC3 energy : -460.3295988496368523
Iter. 4: Coupled cluster CC3 energy : -460.3296023519254732
Iter. 5: Coupled cluster CC3 energy : -460.3296017083349057
Iter. 6: Coupled cluster CC3 energy : -460.3296017123172419
CC3 energy converged to within 0.10D-07 is -460.329601712317
Final 2-norm of the CC vector function: 8.05506899D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0987229167
Total RSTAR energy: -460.3219265825
Total CC3 energy: -460.3296017123
+--------------------------------------------+
! 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= 0.633749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5021669272 13.6646571924
2 0.6055151093 16.4769042850
3 0.6321147626 17.2007176712
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.827434785159653
@@ 1 2 -459.724086602985949
@@ 1 3 -459.697486949670008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5244 %
Double Excitation Contribution : 5.4756 %
||T1||/||T2|| : 4.1549
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 | | 0.938212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.050529 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.055177 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.069055 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047243 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049798 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.052846 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049798 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.052846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1334 %
Double Excitation Contribution : 3.8666 %
||T1||/||T2|| : 4.9862
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 | | 0.690975 |
| 3 3 | 1 1 | 53 | | -0.690975 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056408 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6268 %
Double Excitation Contribution : 5.3732 %
||T1||/||T2|| : 4.1965
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 | | -0.814429 |
| 2 2 | 2 1 | 44 | | -0.325928 |
| 3 3 | 2 1 | 54 | | -0.325928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.060393 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.048714 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.048714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046360
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= 0.632115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502168 13.664676
2 0.605516 16.476934
3 0.632116 17.200754
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 -459.697485608158331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5244 %
Double Excitation Contribution : 5.4756 %
||T1||/||T2|| : 4.1549
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 | | 0.938213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.050529 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.055177 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.069055 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047243 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049798 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.052846 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049798 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.052846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1334 %
Double Excitation Contribution : 3.8666 %
||T1||/||T2|| : 4.9862
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 | | 0.690975 |
| 3 3 | 1 1 | 53 | | -0.690975 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056408 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6268 %
Double Excitation Contribution : 5.3732 %
||T1||/||T2|| : 4.1965
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 | | -0.814430 |
| 2 2 | 2 1 | 44 | | -0.325929 |
| 3 3 | 2 1 | 54 | | -0.325929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.060393 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.048714 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.048714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046360
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= 0.605516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502200 13.665555
2 0.605550 16.477841
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.724052170174446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5339 %
Double Excitation Contribution : 5.4661 %
||T1||/||T2|| : 4.1587
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 | | 0.938271 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.050487 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.055094 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.068982 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047213 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049751 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.052754 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049751 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.052754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1387 %
Double Excitation Contribution : 3.8613 %
||T1||/||T2|| : 4.9898
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 | | 0.690995 |
| 3 3 | 1 1 | 53 | | -0.690995 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056361 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039300
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502318 13.668761
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502318 13.668759
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.827284032610180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5760 %
Double Excitation Contribution : 5.4240 %
||T1||/||T2|| : 4.1757
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 | | 0.938504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.050339 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.054708 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.068723 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | -0.047019 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.049607 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.052370 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.049607 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.052370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194500
Printed all double excitations greater than 0.046579
--------------------------
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= 0.574576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4370433747 11.8925551866
2 0.5603272563 15.2472802555
3 0.5737465365 15.6124374438
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.892558337572552
@@ 1 2 -459.769274455979485
@@ 1 3 -459.755855175818397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8286 %
Double Excitation Contribution (+/-): 0.2355 % / 0.9358 %
||T1||/||T2|| : 9.1853
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 | | 0.868142 |
| 1 1 | 2 2 | 23 | | 0.391734 |
| 1 1 | 4 2 | 25 | | -0.240820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025018 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.022027 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.022027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2584 %
Double Excitation Contribution (+/-): 0.2716 % / 0.4700 %
||T1||/||T2|| : 11.5687
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 | | 0.679365 |
| 3 3 | 1 1 | 53 | | 0.679365 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9621 %
Double Excitation Contribution (+/-): 0.2191 % / 0.8188 %
||T1||/||T2|| : 9.7645
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 | | 0.337165 |
| 1 1 | 2 2 | 23 | | -0.555522 |
| 2 2 | 2 1 | 44 | | 0.493298 |
| 3 3 | 2 1 | 54 | | 0.493298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005868 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.010522 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006406 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | -0.006327 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006875 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.013654 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.010095 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004722 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.009856 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.005696 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.006478 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.008105 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004093 |
| 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004425 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.006646 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010380 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.008365 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.014033 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005070 |
| 1 1 1 1 | 6 2 2 2 | 27 23 | (-) 374 | -0.004231 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.007131 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.006974 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004633 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004506 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005236 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.008490 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020008 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004464 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.004434 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004229 |
| 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | 0.004569 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.012275 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017321 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008859 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005246 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.006118 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.012651 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.006073 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.006378 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005557 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.010322 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004849 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005532 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.007313 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004343 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.005094 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004181 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005812 |
| 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.004185 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004633 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004506 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005236 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.008490 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020008 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004464 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.004434 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004229 |
| 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | 0.004569 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.012275 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017321 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008859 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005246 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.006118 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.012651 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.006073 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.006378 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005557 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.010322 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004849 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005532 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.007313 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004343 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.005094 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004181 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005812 |
| 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.004185 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009989 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.005974 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006371 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006371 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005852 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.004824 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.004824 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009989 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004849 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005769 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004480 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010821 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014026 |
| 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | -0.004260 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005237 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004530 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.004148 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004102 |
| 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.004212 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.006589 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | -0.006022 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004229 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014026 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.005094 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.004260 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.004148 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.006589 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004842 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.008174 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004121 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004842 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.008174 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004121 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.007678 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | 0.007678 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004849 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005769 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004480 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004229 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014026 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.005094 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.004260 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.004148 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.006589 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010821 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014026 |
| 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.004260 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005237 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004530 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004148 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004102 |
| 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.004212 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.006589 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | -0.006022 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004842 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.008174 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004121 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004842 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.008174 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.004075
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= 0.573747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437043 11.892545
2 0.560327 15.247283
3 0.573746 15.612436
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 -459.755855234484159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8286 %
Double Excitation Contribution (+/-): 0.2355 % / 0.9358 %
||T1||/||T2|| : 9.1853
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 | | 0.868143 |
| 1 1 | 2 2 | 23 | | 0.391733 |
| 1 1 | 4 2 | 25 | | -0.240820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025018 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.022027 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.022027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2584 %
Double Excitation Contribution (+/-): 0.2716 % / 0.4700 %
||T1||/||T2|| : 11.5687
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 | | 0.679365 |
| 3 3 | 1 1 | 53 | | 0.679365 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9621 %
Double Excitation Contribution (+/-): 0.2191 % / 0.8188 %
||T1||/||T2|| : 9.7645
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 | | 0.337163 |
| 1 1 | 2 2 | 23 | | -0.555523 |
| 2 2 | 2 1 | 44 | | 0.493299 |
| 3 3 | 2 1 | 54 | | 0.493299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005868 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.010522 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006406 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | -0.006327 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.006875 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.013654 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.010095 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004722 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.009856 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.005696 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | 0.006478 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.008105 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004093 |
| 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004425 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.006646 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.010380 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | -0.008365 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.014033 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005070 |
| 1 1 1 1 | 6 2 2 2 | 27 23 | (-) 374 | -0.004231 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | -0.007131 |
| 1 1 1 1 | 9 2 2 2 | 30 23 | (-) 458 | -0.006974 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004633 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004506 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005236 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.008490 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020008 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | -0.004464 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | -0.004434 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004229 |
| 2 1 2 1 | 2 6 1 1 | 44 6 | (-) 952 | 0.004569 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.012275 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017321 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008859 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005246 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.006118 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.012651 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.006073 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.006378 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005557 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.010322 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004849 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | 0.005532 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.007313 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004343 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.005094 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | -0.004181 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.005812 |
| 2 1 2 1 | 2 9 1 2 | 44 30 | (+) 976 | -0.004185 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004633 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004506 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005236 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.008490 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020008 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | -0.004464 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | -0.004434 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004229 |
| 3 1 3 1 | 2 6 1 1 | 54 6 | (-) 1437 | 0.004569 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.012275 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017321 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008859 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005246 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.006118 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.012651 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.006073 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.006378 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005557 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.010322 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004849 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | 0.005532 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.007313 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004343 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.005094 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | -0.004181 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.005812 |
| 3 1 3 1 | 2 9 1 2 | 54 30 | (+) 1461 | -0.004185 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.009989 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.005974 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006371 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006371 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005852 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | -0.004824 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | -0.004824 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.009989 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004849 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005769 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | 0.004480 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010821 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014026 |
| 1 2 2 1 | 5 1 1 2 | 25 11 | (-) 2264 | -0.004260 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005237 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004530 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.004148 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | -0.004102 |
| 1 2 2 1 | 9 2 1 2 | 29 12 | (-) 2371 | -0.004212 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | -0.006589 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | -0.006022 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004229 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014026 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.005094 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | 0.004260 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.004148 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.006589 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.004842 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | -0.008174 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004121 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.004842 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | 0.008174 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004121 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.007678 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | 0.007678 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004849 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005769 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | 0.004480 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004229 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014026 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.005094 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | 0.004260 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.004148 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.006589 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010821 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014026 |
| 1 3 3 1 | 5 1 1 2 | 29 11 | (-) 3405 | 0.004260 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005237 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004530 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004148 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | -0.004102 |
| 1 3 3 1 | 9 2 1 2 | 33 12 | (-) 3528 | -0.004212 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | 0.006589 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | -0.006022 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.004842 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | -0.008174 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004121 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.004842 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | 0.008174 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.004075
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= 0.560327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437037 11.892390
2 0.560329 15.247321
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.769272944790487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8286 %
Double Excitation Contribution (+/-): 0.2355 % / 0.9358 %
||T1||/||T2|| : 9.1853
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 | | 0.868143 |
| 1 1 | 2 2 | 23 | | 0.391733 |
| 1 1 | 4 2 | 25 | | -0.240820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025018 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.022027 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.022027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2584 %
Double Excitation Contribution (+/-): 0.2716 % / 0.4700 %
||T1||/||T2|| : 11.5687
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 | | 0.679365 |
| 3 3 | 1 1 | 53 | | 0.679365 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017224
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437140 11.895185
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437140 11.895186
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.892461657963963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8373 %
Double Excitation Contribution (+/-): 0.2336 % / 0.9291 %
||T1||/||T2|| : 9.2197
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 | | 0.868229 |
| 1 1 | 2 2 | 23 | | 0.391674 |
| 1 1 | 4 2 | 25 | | -0.240806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.024922 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.021951 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.021951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021566
*******************************************************************************
--------------------------
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= 0.564068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3316219078 9.0238911446
2 0.4702733966 12.7967900796
3 0.5617656213 15.2864201572
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.997979804552813
@@ 2 2 -459.859328315679136
@@ 2 3 -459.767836091014146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0972 %
Double Excitation Contribution : 4.9028 %
||T1||/||T2|| : 4.4041
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 | | 0.932006 |
| 1 2 | 2 1 | 22 | | 0.219344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.060024 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.052393 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.069242 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.053354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4453 %
Double Excitation Contribution : 4.5547 %
||T1||/||T2|| : 4.5777
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 | | -0.225467 |
| 1 2 | 2 1 | 22 | | 0.908621 |
| 1 2 | 3 1 | 23 | | 0.233414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042946 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071572 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.049339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1359 %
Double Excitation Contribution : 4.8641 %
||T1||/||T2|| : 4.4225
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 | | -0.242763 |
| 1 2 | 3 1 | 23 | | 0.938600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088679 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044109
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= 0.561766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331624 9.023935
2 0.470275 12.796830
3 0.561767 15.286462
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.767834540926629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0972 %
Double Excitation Contribution : 4.9028 %
||T1||/||T2|| : 4.4041
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 | | 0.932008 |
| 1 2 | 2 1 | 22 | | 0.219337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.060024 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.052393 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.069242 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.053354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4453 %
Double Excitation Contribution : 4.5547 %
||T1||/||T2|| : 4.5777
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 | | -0.225457 |
| 1 2 | 2 1 | 22 | | 0.908623 |
| 1 2 | 3 1 | 23 | | 0.233413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042946 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071572 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.049340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1359 %
Double Excitation Contribution : 4.8641 %
||T1||/||T2|| : 4.4225
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 | | -0.242758 |
| 1 2 | 3 1 | 23 | | 0.938601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.088679 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044109
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= 0.470275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331735 9.026969
2 0.470371 12.799447
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.859230670126522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1253 %
Double Excitation Contribution : 4.8747 %
||T1||/||T2|| : 4.4175
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 | | 0.932210 |
| 1 2 | 2 1 | 22 | | 0.219159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.059633 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.052266 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.068923 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.053012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4678 %
Double Excitation Contribution : 4.5322 %
||T1||/||T2|| : 4.5896
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 | | -0.225366 |
| 1 2 | 2 1 | 22 | | 0.908767 |
| 1 2 | 3 1 | 23 | | 0.233414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.042731 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071308 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.049241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195415
Printed all double excitations greater than 0.042578
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331895 9.031328
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331895 9.031325
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.997706620906627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1634 %
Double Excitation Contribution : 4.8366 %
||T1||/||T2|| : 4.4357
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 | | 0.932467 |
| 1 2 | 2 1 | 22 | | 0.218960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.059065 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.052093 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.068502 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.052557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043984
*******************************************************************************
--------------------------
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= 0.549755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3110892964 8.4651703686
2 0.4425526546 12.0424703167
3 0.5479449917 14.9103416958
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.018512415893383
@@ 2 2 -459.887049057744036
@@ 2 3 -459.781656720590831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.2398 % / 1.0317 %
||T1||/||T2|| : 8.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.915779 |
| 1 2 | 2 1 | 22 | | 0.312660 |
| 1 2 | 4 1 | 24 | | -0.208524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026936 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034419 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.025127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8383 %
Double Excitation Contribution (+/-): 0.2359 % / 0.9258 %
||T1||/||T2|| : 9.2239
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 | | -0.312956 |
| 1 2 | 2 1 | 22 | | 0.882957 |
| 1 2 | 3 1 | 23 | | 0.297930 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.2486 % / 1.0551 %
||T1||/||T2|| : 8.7009
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 | | -0.297258 |
| 1 2 | 3 1 | 23 | | 0.938365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.023120 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.031993 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
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= 0.547945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311089 8.465151
2 0.442552 12.042452
3 0.547944 14.910328
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.781657240276502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.2398 % / 1.0317 %
||T1||/||T2|| : 8.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.915782 |
| 1 2 | 2 1 | 22 | | 0.312651 |
| 1 2 | 4 1 | 24 | | -0.208524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026936 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034420 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.025127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8383 %
Double Excitation Contribution (+/-): 0.2358 % / 0.9258 %
||T1||/||T2|| : 9.2240
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 | | -0.312945 |
| 1 2 | 2 1 | 22 | | 0.882961 |
| 1 2 | 3 1 | 23 | | 0.297928 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.2486 % / 1.0551 %
||T1||/||T2|| : 8.7009
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 | | -0.297254 |
| 1 2 | 3 1 | 23 | | 0.938366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.023119 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.031993 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
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= 0.442552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311193 8.468006
2 0.442636 12.044739
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.886965702621296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7369 %
Double Excitation Contribution (+/-): 0.2379 % / 1.0251 %
||T1||/||T2|| : 8.8415
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 | | 0.915889 |
| 1 2 | 2 1 | 22 | | 0.312509 |
| 1 2 | 4 1 | 24 | | -0.208479 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026735 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034235 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.024953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8460 %
Double Excitation Contribution (+/-): 0.2338 % / 0.9202 %
||T1||/||T2|| : 9.2549
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 | | -0.312868 |
| 1 2 | 2 1 | 22 | | 0.883031 |
| 1 2 | 3 1 | 23 | | 0.297925 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311318 8.471404
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311318 8.471405
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.018283311231585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7463 %
Double Excitation Contribution (+/-): 0.2359 % / 1.0178 %
||T1||/||T2|| : 8.8750
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 | | 0.916001 |
| 1 2 | 2 1 | 22 | | 0.312362 |
| 1 2 | 4 1 | 24 | | -0.208440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.026501 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.034032 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.024763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022394
*******************************************************************************
--------------------------
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= 0.564068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3316219078 9.0238911446
2 0.4702733966 12.7967900796
3 0.5617656213 15.2864201572
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.997979804552813
@@ 3 2 -459.859328315679136
@@ 3 3 -459.767836091014146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0972 %
Double Excitation Contribution : 4.9028 %
||T1||/||T2|| : 4.4041
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 | | 0.932006 |
| 1 3 | 2 1 | 26 | | 0.219344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.052393 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.053354 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.069242 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.060024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4453 %
Double Excitation Contribution : 4.5547 %
||T1||/||T2|| : 4.5777
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 | | -0.225467 |
| 1 3 | 2 1 | 26 | | 0.908621 |
| 1 3 | 3 1 | 27 | | 0.233414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042946 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.049339 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1359 %
Double Excitation Contribution : 4.8641 %
||T1||/||T2|| : 4.4225
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 | | -0.242763 |
| 1 3 | 3 1 | 27 | | 0.938600 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058379 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044109
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= 0.561766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331624 9.023935
2 0.470275 12.796830
3 0.561767 15.286462
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.767834540926629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0972 %
Double Excitation Contribution : 4.9028 %
||T1||/||T2|| : 4.4041
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 | | 0.932008 |
| 1 3 | 2 1 | 26 | | 0.219337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.052393 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.053354 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.069242 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.060024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4453 %
Double Excitation Contribution : 4.5547 %
||T1||/||T2|| : 4.5777
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 | | -0.225457 |
| 1 3 | 2 1 | 26 | | 0.908623 |
| 1 3 | 3 1 | 27 | | 0.233413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042946 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.049340 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1359 %
Double Excitation Contribution : 4.8641 %
||T1||/||T2|| : 4.4225
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 | | -0.242758 |
| 1 3 | 3 1 | 27 | | 0.938601 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058379 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.088679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044109
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= 0.470275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331735 9.026969
2 0.470371 12.799447
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.859230670126522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1253 %
Double Excitation Contribution : 4.8747 %
||T1||/||T2|| : 4.4175
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 | | 0.932210 |
| 1 3 | 2 1 | 26 | | 0.219159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.052266 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.053012 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.068923 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.059633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4678 %
Double Excitation Contribution : 4.5322 %
||T1||/||T2|| : 4.5896
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 | | -0.225366 |
| 1 3 | 2 1 | 26 | | 0.908767 |
| 1 3 | 3 1 | 27 | | 0.233414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.042731 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.049241 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195415
Printed all double excitations greater than 0.042578
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331895 9.031328
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331895 9.031325
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.997706620906627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1634 %
Double Excitation Contribution : 4.8366 %
||T1||/||T2|| : 4.4357
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 | | 0.932467 |
| 1 3 | 2 1 | 26 | | 0.218960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.052093 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.052557 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.068502 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.059065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043984
*******************************************************************************
--------------------------
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= 0.549755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3110892964 8.4651703686
2 0.4425526546 12.0424703167
3 0.5479449917 14.9103416958
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.018512415893383
@@ 3 2 -459.887049057743980
@@ 3 3 -459.781656720590831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.2398 % / 1.0317 %
||T1||/||T2|| : 8.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.915779 |
| 1 3 | 2 1 | 26 | | 0.312660 |
| 1 3 | 4 1 | 28 | | -0.208524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.025127 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034419 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8383 %
Double Excitation Contribution (+/-): 0.2359 % / 0.9258 %
||T1||/||T2|| : 9.2239
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 | | -0.312956 |
| 1 3 | 2 1 | 26 | | 0.882957 |
| 1 3 | 3 1 | 27 | | 0.297930 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.2486 % / 1.0551 %
||T1||/||T2|| : 8.7009
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 | | -0.297258 |
| 1 3 | 3 1 | 27 | | 0.938365 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.023120 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030108 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
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= 0.547945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311089 8.465151
2 0.442552 12.042452
3 0.547944 14.910328
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.781657240276502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.2398 % / 1.0317 %
||T1||/||T2|| : 8.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.915782 |
| 1 3 | 2 1 | 26 | | 0.312651 |
| 1 3 | 4 1 | 28 | | -0.208524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.025127 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034420 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8383 %
Double Excitation Contribution (+/-): 0.2358 % / 0.9258 %
||T1||/||T2|| : 9.2240
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 | | -0.312945 |
| 1 3 | 2 1 | 26 | | 0.882961 |
| 1 3 | 3 1 | 27 | | 0.297928 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.2486 % / 1.0551 %
||T1||/||T2|| : 8.7009
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 | | -0.297254 |
| 1 3 | 3 1 | 27 | | 0.938366 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.023119 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030108 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.031993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
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= 0.442552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311193 8.468006
2 0.442636 12.044739
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.886965702621296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7369 %
Double Excitation Contribution (+/-): 0.2379 % / 1.0251 %
||T1||/||T2|| : 8.8415
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 | | 0.915889 |
| 1 3 | 2 1 | 26 | | 0.312509 |
| 1 3 | 4 1 | 28 | | -0.208479 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.024953 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034235 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8460 %
Double Excitation Contribution (+/-): 0.2338 % / 0.9202 %
||T1||/||T2|| : 9.2549
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 | | -0.312868 |
| 1 3 | 2 1 | 26 | | 0.883031 |
| 1 3 | 3 1 | 27 | | 0.297925 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311318 8.471404
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311318 8.471405
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.018283311231585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7463 %
Double Excitation Contribution (+/-): 0.2359 % / 1.0178 %
||T1||/||T2|| : 8.8750
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 | | 0.916001 |
| 1 3 | 2 1 | 26 | | 0.312362 |
| 1 3 | 4 1 | 28 | | -0.208440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.024763 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.034032 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.026501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022394
*******************************************************************************
--------------------------
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= 0.643231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6055040776 16.4766040970
2 0.6079517783 16.5432094215
3 0.6424038781 17.4806987440
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.724097634691020
@@ 4 2 -459.721649933979450
@@ 4 3 -459.687197834253254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4031 %
Double Excitation Contribution : 4.5969 %
||T1||/||T2|| : 4.5556
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 | | 0.688346 |
| 3 2 | 1 1 | 9 | | 0.688346 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060849 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051572 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051572 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.042881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6277 %
Double Excitation Contribution : 4.3723 %
||T1||/||T2|| : 4.6767
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 | | 0.688210 |
| 3 2 | 1 1 | 9 | | -0.688210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049095 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049095 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049095 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9060 %
Double Excitation Contribution : 4.0940 %
||T1||/||T2|| : 4.8400
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 | | 0.688635 |
| 3 2 | 2 1 | 10 | | -0.688635 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.040622 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.040622 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.040622 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.040622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040467
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= 0.642404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605505 16.476624
2 0.607952 16.543225
3 0.642405 17.480716
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 -459.687197194296402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4031 %
Double Excitation Contribution : 4.5969 %
||T1||/||T2|| : 4.5556
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 | | 0.688346 |
| 3 2 | 1 1 | 9 | | 0.688346 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060849 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051572 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051572 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.042881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6277 %
Double Excitation Contribution : 4.3723 %
||T1||/||T2|| : 4.6767
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 | | 0.688210 |
| 3 2 | 1 1 | 9 | | -0.688210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049095 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049095 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049095 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9060 %
Double Excitation Contribution : 4.0940 %
||T1||/||T2|| : 4.8400
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 | | 0.688635 |
| 3 2 | 2 1 | 10 | | -0.688635 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.040622 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.040622 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.040622 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.040622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040467
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= 0.607952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605547 16.477776
2 0.607987 16.544179
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.721614311526878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4112 %
Double Excitation Contribution : 4.5888 %
||T1||/||T2|| : 4.5598
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 | | 0.688375 |
| 3 2 | 1 1 | 9 | | 0.688375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060797 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051506 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051506 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6347 %
Double Excitation Contribution : 4.3653 %
||T1||/||T2|| : 4.6806
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 | | 0.688235 |
| 3 2 | 1 1 | 9 | | -0.688235 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049038 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049038 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049038 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041787
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605549 16.477832
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 -459.724052503460882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4112 %
Double Excitation Contribution : 4.5888 %
||T1||/||T2|| : 4.5598
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 | | 0.688375 |
| 3 2 | 1 1 | 9 | | 0.688375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.060797 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.051506 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.051506 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.060797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042843
*******************************************************************************
--------------------------
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= 0.616397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5879156180 15.9979977642
2 0.6093199312 16.5804387539
3 0.6160071594 16.7624074892
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.741686094325416
@@ 4 2 -459.720281781147207
@@ 4 3 -459.713594552964366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.1889 % / 0.8774 %
||T1||/||T2|| : 9.6327
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 | | 0.697528 |
| 3 2 | 1 1 | 9 | | 0.697528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023085 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6350 %
Double Excitation Contribution (+/-): 0.2110 % / 1.1540 %
||T1||/||T2|| : 8.5006
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 | | 0.698793 |
| 3 2 | 1 1 | 9 | | -0.698793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029219 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0865 %
Double Excitation Contribution (+/-): 0.1462 % / 0.7674 %
||T1||/||T2|| : 10.4147
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 | | 0.695106 |
| 3 2 | 2 1 | 10 | | 0.695106 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.020550 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.020550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019116
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= 0.616007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587916 15.997998
2 0.609320 16.580438
3 0.616007 16.762410
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 -459.713594450630637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.1889 % / 0.8774 %
||T1||/||T2|| : 9.6327
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 | | 0.697528 |
| 3 2 | 1 1 | 9 | | 0.697528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023085 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6350 %
Double Excitation Contribution (+/-): 0.2110 % / 1.1540 %
||T1||/||T2|| : 8.5006
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 | | 0.698793 |
| 3 2 | 1 1 | 9 | | -0.698793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029219 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0865 %
Double Excitation Contribution (+/-): 0.1462 % / 0.7674 %
||T1||/||T2|| : 10.4147
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 | | 0.695106 |
| 3 2 | 2 1 | 10 | | 0.695106 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.020550 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.020550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019116
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= 0.609320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587916 15.998005
2 0.609320 16.580429
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.720282125421249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.1889 % / 0.8774 %
||T1||/||T2|| : 9.6327
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 | | 0.697528 |
| 3 2 | 1 1 | 9 | | 0.697528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023085 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6350 %
Double Excitation Contribution (+/-): 0.2110 % / 1.1540 %
||T1||/||T2|| : 8.5006
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 | | 0.698793 |
| 3 2 | 1 1 | 9 | | -0.698793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029219 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587941 15.998699
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.741660315477986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9351 %
Double Excitation Contribution (+/-): 0.1886 % / 0.8763 %
||T1||/||T2|| : 9.6389
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 | | 0.697534 |
| 3 2 | 1 1 | 9 | | 0.697534 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023062 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020639
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0987229167
Total MP2 energy: -460.3021460379
Total CC2 energy: -460.3026704177
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5089516 | 13.84928 | 111701.961 | 96.88 |
| ^1A1 | 2 | 0.6128128 | 16.67548 | 134496.853 | 97.88 |
| ^1A1 | 3 | 0.6407464 | 17.43560 | 140627.582 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4417963 | 12.02189 | 96963.087 | 99.29 |
| ^3A1 | 2 | 0.5628775 | 15.31667 | 123537.321 | 99.53 |
| ^3A1 | 3 | 0.5782129 | 15.73397 | 126903.073 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3370365 | 9.17123 | 73970.967 | 97.02 |
| ^1B1 | 2 | 0.4761701 | 12.95725 | 104507.255 | 97.25 |
| ^1B1 | 3 | 0.5692335 | 15.48963 | 124932.320 | 97.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3149791 | 8.57102 | 69129.917 | 99.17 |
| ^3B1 | 2 | 0.4464226 | 12.14778 | 97978.432 | 99.24 |
| ^3B1 | 3 | 0.5537295 | 15.06775 | 121529.576 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3370365 | 9.17123 | 73970.967 | 97.02 |
| ^1B2 | 2 | 0.4761701 | 12.95725 | 104507.255 | 97.25 |
| ^1B2 | 3 | 0.5692335 | 15.48963 | 124932.320 | 97.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3149791 | 8.57102 | 69129.917 | 99.17 |
| ^3B2 | 2 | 0.4464226 | 12.14778 | 97978.432 | 99.24 |
| ^3B2 | 3 | 0.5537295 | 15.06775 | 121529.576 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6128130 | 16.67549 | 134496.896 | 97.47 |
| ^1A2 | 2 | 0.6155388 | 16.74966 | 135095.143 | 97.60 |
| ^1A2 | 3 | 0.6507426 | 17.70761 | 142821.498 | 97.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5929278 | 16.13439 | 130132.618 | 99.34 |
| ^3A2 | 2 | 0.6172829 | 16.79712 | 135477.934 | 99.24 |
| ^3A2 | 3 | 0.6208294 | 16.89363 | 136256.299 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7937188297
2 ^1A1 -459.6898576596
3 ^1A1 -459.6619240025
1 ^3A1 -459.8608740810
2 ^3A1 -459.7397929625
3 ^3A1 -459.7244574678
1 ^1B1 -459.9656338886
2 ^1B1 -459.8265003254
3 ^1B1 -459.7334368776
1 ^3B1 -459.9876913355
2 ^3B1 -459.8562478297
3 ^3B1 -459.7489409220
1 ^1B2 -459.9656338886
2 ^1B2 -459.8265003254
3 ^1B2 -459.7334368776
1 ^3B2 -459.9876913355
2 ^3B2 -459.8562478297
3 ^3B2 -459.7489409220
1 ^1A2 -459.6898574627
2 ^1A2 -459.6871316512
3 ^1A2 -459.6519277874
1 ^3A2 -459.7097425753
2 ^3A2 -459.6853875240
3 ^3A2 -459.6818410330
Total SCF energy: -460.0987229167
Total RSTAR energy: -460.3026704177
Total CCSD energy: -460.3219265825
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5045692 | 13.73003 | 110740.141 | 95.46 |
| ^1A1 | 2 | 0.6074583 | 16.52978 | 133321.687 | 96.67 |
| ^1A1 | 3 | 0.6337492 | 17.24519 | 139091.872 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4378526 | 11.91458 | 96097.537 | 99.00 |
| ^3A1 | 2 | 0.5611271 | 15.26905 | 123153.165 | 99.35 |
| ^3A1 | 3 | 0.5745758 | 15.63500 | 126104.800 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3341059 | 9.09148 | 73327.768 | 95.84 |
| ^1B1 | 2 | 0.4721009 | 12.84652 | 103614.165 | 96.05 |
| ^1B1 | 3 | 0.5640681 | 15.34907 | 123798.634 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3127786 | 8.51114 | 68646.975 | 98.92 |
| ^3B1 | 2 | 0.4437510 | 12.07508 | 97392.095 | 99.01 |
| ^3B1 | 3 | 0.5497555 | 14.95961 | 120657.378 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3341059 | 9.09148 | 73327.768 | 95.84 |
| ^1B2 | 2 | 0.4721009 | 12.84652 | 103614.165 | 96.05 |
| ^1B2 | 3 | 0.5640681 | 15.34907 | 123798.634 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3127786 | 8.51114 | 68646.975 | 98.92 |
| ^3B2 | 2 | 0.4437510 | 12.07508 | 97392.095 | 99.01 |
| ^3B2 | 3 | 0.5497555 | 14.95961 | 120657.378 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6074583 | 16.52978 | 133321.688 | 96.03 |
| ^1A2 | 2 | 0.6097942 | 16.59335 | 133834.364 | 96.21 |
| ^1A2 | 3 | 0.6432313 | 17.50321 | 141172.956 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5894391 | 16.03945 | 129366.934 | 99.08 |
| ^3A2 | 2 | 0.6108409 | 16.62183 | 134064.071 | 98.84 |
| ^3A2 | 3 | 0.6163967 | 16.77301 | 135283.436 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8173573679
2 ^1A1 -459.7144682759
3 ^1A1 -459.6881773751
1 ^3A1 -459.8840739834
2 ^3A1 -459.7607994685
3 ^3A1 -459.7473508297
1 ^1B1 -459.9878206844
2 ^1B1 -459.8498257055
3 ^1B1 -459.7578584987
1 ^3B1 -460.0091479490
2 ^3B1 -459.8781755417
3 ^3B1 -459.7721711102
1 ^1B2 -459.9878206844
2 ^1B2 -459.8498257055
3 ^1B2 -459.7578584987
1 ^3B2 -460.0091479490
2 ^3B2 -459.8781755417
3 ^3B2 -459.7721711102
1 ^1A2 -459.7144682709
2 ^1A2 -459.7121323484
3 ^1A2 -459.6786952617
1 ^3A2 -459.7324874544
2 ^3A2 -459.7110857249
3 ^3A2 -459.7055298882
Total SCF energy: -460.0987229167
Total RSTAR energy: -460.3219265825
Total CC3 energy: -460.3296017123
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5023177 | 13.66876 | 110245.987 | 94.58 |
| ^1A1 | 2 | 0.6055495 | 16.47784 | 132902.761 | 96.14 |
| ^1A1 | 3 | 0.6321161 | 17.20075 | 138733.448 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4371401 | 11.89519 | 95941.151 | 98.84 |
| ^3A1 | 2 | 0.5603288 | 15.24732 | 122977.949 | 99.26 |
| ^3A1 | 3 | 0.5737465 | 15.61244 | 125922.796 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3318951 | 9.03132 | 72842.552 | 95.16 |
| ^1B1 | 2 | 0.4703710 | 12.79945 | 103234.510 | 95.47 |
| ^1B1 | 3 | 0.5617672 | 15.28646 | 123293.642 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3113184 | 8.47140 | 68326.491 | 98.75 |
| ^3B1 | 2 | 0.4426360 | 12.04474 | 97147.374 | 98.85 |
| ^3B1 | 3 | 0.5479445 | 14.91033 | 120259.910 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3318951 | 9.03132 | 72842.552 | 95.16 |
| ^1B2 | 2 | 0.4703710 | 12.79945 | 103234.510 | 95.47 |
| ^1B2 | 3 | 0.5617672 | 15.28646 | 123293.642 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3113184 | 8.47140 | 68326.491 | 98.75 |
| ^3B2 | 2 | 0.4426360 | 12.04474 | 97147.374 | 98.85 |
| ^3B2 | 3 | 0.5479445 | 14.91033 | 120259.910 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6055492 | 16.47783 | 132902.688 | 95.41 |
| ^1A2 | 2 | 0.6079874 | 16.54418 | 133437.809 | 95.63 |
| ^1A2 | 3 | 0.6424045 | 17.48072 | 140991.493 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5879414 | 15.99870 | 129038.220 | 98.94 |
| ^3A2 | 2 | 0.6093196 | 16.58043 | 133730.190 | 98.63 |
| ^3A2 | 3 | 0.6160073 | 16.76241 | 135197.965 | 99.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8272840326
2 ^1A1 -459.7240521702
3 ^1A1 -459.6974856082
1 ^3A1 -459.8924616580
2 ^3A1 -459.7692729448
3 ^3A1 -459.7558552345
1 ^1B1 -459.9977066209
2 ^1B1 -459.8592306701
3 ^1B1 -459.7678345409
1 ^3B1 -460.0182833112
2 ^3B1 -459.8869657026
3 ^3B1 -459.7816572403
1 ^1B2 -459.9977066209
2 ^1B2 -459.8592306701
3 ^1B2 -459.7678345409
1 ^3B2 -460.0182833112
2 ^3B2 -459.8869657026
3 ^3B2 -459.7816572403
1 ^1A2 -459.7240525035
2 ^1A2 -459.7216143115
3 ^1A2 -459.6871971943
1 ^3A2 -459.7416603155
2 ^3A2 -459.7202821254
3 ^3A2 -459.7135944506
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 828.689 228.464
Date and time (Linux) : Thu Jan 16 08:38:21 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 49 seconds
Total wall time used in DALTON: 3 minutes 49 seconds
Date and time (Linux) : Thu Jan 16 08:38:21 2020
Host name : nazare094.cluster
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