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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 2.000
*******************************************************************
*********** 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 0.05602657 Isotope 1
1 : 0.00000000 0.00000000 -1.94397343 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9439734263
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.097255 0.000000 1.000000 0.000000
IC 1.097255 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 460584.68 MHz ( 15.363451 cm-1)
@ Nuclear repulsion energy : 8.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.99152167 -2.52019655 -8.40647083
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
-104.884487 -10.694054 -8.073738 -2.548824 -0.689252
-0.266734 -0.222224 -0.079826 -0.017009
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 -459.919261652 1.63D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002609
@ MULPOP H 0.21; Cl -0.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.055463338 3.36D-01 -1.36D-01 5 2 2 0
Virial theorem: -V/T = 1.998070
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.063776917 8.92D-02 -8.31D-03 5 2 2 0
Virial theorem: -V/T = 1.999125
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.064611712 2.05D-02 -8.35D-04 5 2 2 0
Virial theorem: -V/T = 1.998883
@ MULPOP H 0.14; Cl -0.14;
-----------------------------------------------------------------------------
@ 5 -460.064678201 2.78D-03 -6.65D-05 5 2 2 0
Virial theorem: -V/T = 1.998895
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -460.064679378 4.74D-04 -1.18D-06 5 2 2 0
Virial theorem: -V/T = 1.998898
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -460.064679411 1.32D-04 -3.38D-08 5 2 2 0
Virial theorem: -V/T = 1.998898
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -460.064679414 3.49D-05 -2.80D-09 5 2 2 0
Virial theorem: -V/T = 1.998898
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -460.064679414 2.92D-06 -1.55D-10 5 2 2 0
Virial theorem: -V/T = 1.998898
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -460.064679414 4.18D-07 -6.82D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.064679414339 4.18D-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 -104.83411061 -10.56723544 -8.03572408 -1.16949477 -0.66787329
0.14862238 0.31781534 0.39260974 0.60012905 0.65326759
0.98191430 1.44123530 1.62673305 1.71180510 2.23196077
2.33046504 2.33260210 2.43251426 3.51373095 3.75135303
4.15738515 4.55427614 5.22314023 5.57178809 7.57648093
2 B1 -8.03128585 -0.48185587 0.43035642 0.57301433 1.15144245
1.73081781 2.17219825 2.40240999 2.69679877 4.01288223
4.37200655 4.81969619
3 B2 -8.03128585 -0.48185587 0.43035642 0.57301433 1.15144245
1.73081781 2.17219825 2.40240999 2.69679877 4.01288223
4.37200655 4.81969619
4 A2 0.65326759 2.23196077 2.33260210 3.75135303
E(LUMO) : 0.14862238 au (symmetry 1)
- E(HOMO) : -0.48185587 au (symmetry 2)
------------------------------------------
gap : 0.63047826 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: -460.064679414339
@ Nuclear repulsion: 8.500000000000
@ Electronic energy: -468.564679414339
@ Final gradient norm: 0.000000418050
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 0.0014 0.0032 -0.5689 0.6877 -0.2914 -0.0031
2 H :s -0.0000 -0.0018 -0.0020 0.1741 -0.0944 0.0123 1.8317
3 H :s -0.0000 0.0001 -0.0009 0.2060 -0.2210 -2.5194 0.0468
4 H :pz -0.0000 -0.0001 0.0003 -0.0180 0.0141 -0.0006 0.0218
5 H :pz -0.0000 -0.0007 0.0000 -0.0120 0.0083 -0.2388 0.1058
6 H :dxx 0.0000 -0.0000 -0.0001 -0.0003 -0.0024 -0.0179 -0.0661
7 H :dyy 0.0000 -0.0000 -0.0001 -0.0003 -0.0024 -0.0179 -0.0661
8 H :dzz -0.0000 -0.0002 0.0002 -0.0033 -0.0007 -0.0419 -0.0544
9 Cl :s -1.0000 -0.0007 -0.0002 0.0027 -0.0005 -0.0137 0.0051
10 Cl :s 0.0002 0.9948 -0.0050 0.0282 -0.0104 -0.0770 0.0266
11 Cl :s 0.0005 -0.0096 0.0019 -0.8438 -0.3771 0.1239 -0.0535
12 Cl :s 0.0000 0.0058 0.0014 -0.0095 0.0130 -0.2273 0.1106
13 Cl :s -0.0002 -0.0036 -0.0014 0.0497 -0.1908 2.8155 -1.4724
14 Cl :pz 0.0000 -0.0051 -1.0064 -0.0282 0.0483 0.0915 -0.2033
15 Cl :pz -0.0001 -0.0042 -0.0251 0.1195 -0.6768 0.0657 -0.6647
16 Cl :pz 0.0000 0.0005 0.0086 0.0229 -0.0500 -0.1853 0.3199
17 Cl :pz 0.0000 0.0019 0.0115 -0.0304 0.0681 -1.1872 1.7547
18 Cl :dxx -0.0001 0.0009 -0.0004 0.0032 -0.0125 -0.0234 -0.0275
19 Cl :dyy -0.0001 0.0009 -0.0004 0.0032 -0.0125 -0.0234 -0.0275
20 Cl :dzz -0.0001 0.0017 0.0002 -0.0197 0.0324 -0.0206 0.0963
21 Cl :dxx -0.0000 0.0022 0.0001 -0.0016 -0.0021 -0.2161 0.0639
22 Cl :dyy -0.0000 0.0022 0.0001 -0.0016 -0.0021 -0.2161 0.0639
23 Cl :dzz -0.0000 0.0022 0.0003 -0.0128 0.0315 -0.1064 0.1057
24 Cl :fxxz 0.0000 0.0003 0.0021 -0.0015 0.0014 -0.0242 0.0509
25 Cl :fyyz 0.0000 0.0003 0.0021 -0.0015 0.0014 -0.0242 0.0509
26 Cl :fzzz 0.0000 0.0001 0.0018 0.0030 -0.0070 -0.0437 0.0512
Orbital 8 9 10 11 12 13 14
1 H :s 0.0486 -0.0722 0.0000 0.9604 0.7805 4.8672 1.1292
2 H :s 0.1818 1.2639 -0.0000 -3.4264 3.4625 -4.4319 3.7247
3 H :s 0.9295 3.1866 -0.0000 -0.1462 -0.9824 -1.4294 1.3519
4 H :pz 0.0053 0.0838 -0.0000 -0.0719 0.0147 -0.0242 -0.0135
5 H :pz -0.0578 1.1076 -0.0000 0.3212 1.8302 -0.1999 3.0357
6 H :dxx -0.0107 -0.0003 -0.0015 0.0868 0.0344 0.3289 0.0196
7 H :dyy -0.0107 -0.0003 0.0015 0.0868 0.0344 0.3289 0.0196
8 H :dzz -0.0147 0.0992 -0.0000 0.0926 0.1100 0.2553 0.1719
9 Cl :s 0.0338 0.0255 0.0000 -0.0014 0.0765 0.0053 -0.1967
10 Cl :s 0.1398 0.1300 0.0000 0.0202 0.8546 -0.0131 -1.4862
11 Cl :s 0.4620 0.5517 0.0000 0.1487 2.8130 -0.2373 -3.6899
12 Cl :s 1.3815 1.2118 -0.0000 -0.3860 -2.9644 0.2024 0.9120
13 Cl :s -6.7072 -8.6180 -0.0000 2.3614 6.2377 -0.3357 -4.6398
14 Cl :pz 0.5867 -0.4007 -0.0000 -0.1748 1.0243 2.0031 -0.3536
15 Cl :pz 2.4532 -1.9307 -0.0000 -0.7479 3.9750 6.6528 -0.4132
16 Cl :pz -0.8292 0.7387 0.0000 0.2143 -0.9874 -3.0853 1.3355
17 Cl :pz -1.1018 3.2829 0.0000 -0.8175 -1.2143 -2.9581 1.9919
18 Cl :dxx 0.2026 0.1888 -0.0814 -0.1085 -0.5250 -0.0280 0.1586
19 Cl :dyy 0.2026 0.1888 0.0814 -0.1085 -0.5250 -0.0280 0.1586
20 Cl :dzz 0.2443 0.0780 -0.0000 0.0353 -0.4851 0.2044 0.1067
21 Cl :dxx 1.0015 1.0995 -0.4467 -0.5901 -1.9561 0.3149 1.0265
22 Cl :dyy 1.0015 1.0995 0.4467 -0.5901 -1.9561 0.3149 1.0265
23 Cl :dzz 1.1036 0.4154 -0.0000 0.4522 -3.0957 -0.3490 -0.2973
24 Cl :fxxz -0.0932 0.0942 0.0051 0.0139 0.0060 -0.2805 0.3059
25 Cl :fyyz -0.0932 0.0942 -0.0051 0.0139 0.0060 -0.2805 0.3059
26 Cl :fzzz -0.0940 0.1736 0.0000 -0.0133 0.0640 -0.4256 0.3698
Orbital 15
6 H :dxx 0.0195
7 H :dyy -0.0195
18 Cl :dxx 0.6154
19 Cl :dyy -0.6154
21 Cl :dxx -0.4372
22 Cl :dyy 0.4372
24 Cl :fxxz -0.0361
25 Cl :fyyz 0.0361
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0097 -0.0046 0.0283 -0.0943 -0.0056 0.1707
2 H :px -0.0001 -0.0282 0.0603 -0.4595 1.7117 -0.1686 0.1031
3 H :dxz -0.0001 -0.0041 0.0095 -0.0012 0.0884 -0.0020 0.1216
4 Cl :px 1.0058 0.0123 1.2683 0.1955 -0.3514 3.9253 0.0461
5 Cl :px 0.0191 -0.9314 4.9859 0.7678 -1.3233 12.4165 0.1156
6 Cl :px -0.0082 -0.0157 -1.7787 -0.2667 0.4488 -6.0508 -0.0861
7 Cl :px -0.0090 -0.0383 -3.3804 -0.2308 0.0698 -5.4396 -0.0706
8 Cl :dxz -0.0006 0.0086 -0.0139 0.1666 0.1035 0.0096 -1.1041
9 Cl :dxz 0.0002 0.0110 0.0025 0.5957 1.1815 -0.1149 0.9413
10 Cl :fxxx -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560
11 Cl :fxyy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560
12 Cl :fxzz -0.0013 -0.0054 -0.2008 -0.0218 -0.0148 -0.7389 0.1172
Orbital 8 9 10 11 12
1 H :px 0.0000 0.1295 1.1816 -0.2667 0.6141
2 H :px -0.0000 -1.1367 -0.9953 0.3867 0.9717
3 H :dxz -0.0000 -0.1266 -0.4782 0.2009 1.5182
4 Cl :px -0.0000 0.5204 -0.5673 -2.9731 0.1360
5 Cl :px 0.0000 1.6744 -2.4145 -12.2627 0.6189
6 Cl :px 0.0000 -0.7609 0.7749 3.7376 -0.2798
7 Cl :px -0.0000 -0.4168 1.1730 4.8793 -0.3827
8 Cl :dxz -0.0000 0.4726 0.0214 0.0119 0.5952
9 Cl :dxz 0.0000 -0.9893 -0.3028 0.1781 0.7543
10 Cl :fxxx -0.2041 -0.2324 0.2662 1.0463 -0.0301
11 Cl :fxyy 0.6124 -0.2324 0.2662 1.0463 -0.0301
12 Cl :fxzz -0.0000 0.6612 0.1473 0.9940 -0.8363
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0097 -0.0046 0.0283 -0.0943 -0.0056 0.1707
2 H :py -0.0001 -0.0282 0.0603 -0.4595 1.7117 -0.1686 0.1031
3 H :dyz -0.0001 -0.0041 0.0095 -0.0012 0.0884 -0.0020 0.1216
4 Cl :py 1.0058 0.0123 1.2683 0.1955 -0.3514 3.9253 0.0461
5 Cl :py 0.0191 -0.9314 4.9859 0.7678 -1.3233 12.4165 0.1156
6 Cl :py -0.0082 -0.0157 -1.7787 -0.2667 0.4488 -6.0508 -0.0861
7 Cl :py -0.0090 -0.0383 -3.3804 -0.2308 0.0698 -5.4396 -0.0706
8 Cl :dyz -0.0006 0.0086 -0.0139 0.1666 0.1035 0.0096 -1.1041
9 Cl :dyz 0.0002 0.0110 0.0025 0.5957 1.1815 -0.1149 0.9413
10 Cl :fxxy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560
11 Cl :fyyy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560
12 Cl :fyzz -0.0013 -0.0054 -0.2008 -0.0218 -0.0148 -0.7389 0.1172
Orbital 8 9 10 11 12
1 H :py 0.0000 0.1295 1.1816 -0.2667 0.6141
2 H :py -0.0000 -1.1367 -0.9953 0.3867 0.9717
3 H :dyz 0.0000 -0.1266 -0.4782 0.2009 1.5182
4 Cl :py -0.0000 0.5204 -0.5673 -2.9731 0.1360
5 Cl :py 0.0000 1.6744 -2.4145 -12.2627 0.6189
6 Cl :py 0.0000 -0.7609 0.7749 3.7376 -0.2798
7 Cl :py 0.0000 -0.4168 1.1730 4.8793 -0.3827
8 Cl :dyz 0.0000 0.4726 0.0214 0.0119 0.5952
9 Cl :dyz -0.0000 -0.9893 -0.3028 0.1781 0.7543
10 Cl :fxxy 0.6124 -0.2324 0.2662 1.0463 -0.0301
11 Cl :fyyy -0.2041 -0.2324 0.2662 1.0463 -0.0301
12 Cl :fyzz 0.0000 0.6612 0.1473 0.9940 -0.8363
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0031 -0.0390 -0.1901 1.0758
2 Cl :dxy 0.1628 -1.2309 0.1129 -0.0198
3 Cl :dxy 0.8935 0.8745 -0.0281 -0.2118
4 Cl :fxyz -0.0101 0.0722 0.9149 0.5479
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 -104.8341
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5672
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0357
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0313
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0313
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 : -460.2676896228729220
Iter. 1: Coupled cluster CC2 energy : -460.2676717803655606
Iter. 2: Coupled cluster CC2 energy : -460.2681348012176841
Iter. 3: Coupled cluster CC2 energy : -460.2681791386301029
Iter. 4: Coupled cluster CC2 energy : -460.2681740989253285
Iter. 5: Coupled cluster CC2 energy : -460.2681740304354889
Iter. 6: Coupled cluster CC2 energy : -460.2681741323512483
Iter. 7: Coupled cluster CC2 energy : -460.2681741143606473
Iter. 8: Coupled cluster CC2 energy : -460.2681741156993667
CC2 energy converged to within 0.10D-07 is -460.268174115699
Final 2-norm of the CC vector function: 4.24962083D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0646794143
Total MP2 energy: -460.2676896229
Total CC2 energy: -460.2681741157
+--------------------------------------------+
! 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 0.5383707975 14.6498146183
2 0.6152126233 16.7407870623
3 0.6495972563 17.6764405227
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.729803318193831
@@ 1 2 -459.652961492440625
@@ 1 3 -459.618576859407483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7042 %
Double Excitation Contribution : 3.2958 %
||T1||/||T2|| : 5.4168
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 | | 0.955382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | -0.038727 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.058854 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.042511 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.051218 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.042511 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.051218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196677
Printed all double excitations greater than 0.036308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9309 %
Double Excitation Contribution : 2.0691 %
||T1||/||T2|| : 6.8797
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 | | 0.698477 |
| 3 3 | 1 1 | 53 | | -0.698477 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042226 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2026 %
Double Excitation Contribution : 2.7974 %
||T1||/||T2|| : 5.8947
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 | | 0.804366 |
| 2 2 | 2 1 | 44 | | -0.334351 |
| 3 3 | 2 1 | 54 | | -0.334351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.038581 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.038733 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.038733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033451
--------------------------
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 0.4919648686 13.3870450570
2 0.5665114886 15.4155617766
3 0.5821562322 15.8412769059
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.776209247110955
@@ 1 2 -459.701662627064820
@@ 1 3 -459.686017883452337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2064 %
Double Excitation Contribution (+/-): 0.2164 % / 0.5772 %
||T1||/||T2|| : 11.1805
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 | | 0.855822 |
| 1 1 | 2 2 | 23 | | -0.402768 |
| 1 1 | 4 2 | 25 | | 0.244591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.018100 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.018273 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.020112 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.018273 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.020112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5334 %
Double Excitation Contribution (+/-): 0.1890 % / 0.2776 %
||T1||/||T2|| : 14.6052
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 | | 0.687989 |
| 3 3 | 1 1 | 53 | | 0.687989 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3879 %
Double Excitation Contribution (+/-): 0.1667 % / 0.4454 %
||T1||/||T2|| : 12.7426
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 | | 0.342883 |
| 1 1 | 2 2 | 23 | | 0.410952 |
| 2 2 | 2 1 | 44 | | 0.568387 |
| 3 3 | 2 1 | 54 | | 0.568387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005333 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.007924 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.005527 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006124 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.004075 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.005480 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005816 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.003590 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.005084 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003759 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.005235 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.009547 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.005881 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.009053 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004311 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005946 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005214 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004931 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.004083 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006994 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.012617 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.003935 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.003590 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.004447 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004639 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.009269 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.012931 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.007147 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (+) 1057 | 0.003278 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004428 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.008133 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.005332 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.004912 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005123 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.007169 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.003890 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.004709 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003567 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004562 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.003974 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.003953 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.003671 |
| 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | 0.003837 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006187 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005214 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004931 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.004083 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006994 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.012617 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.003935 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.003590 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.004447 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004639 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.009269 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.012931 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.007147 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (+) 1562 | 0.003278 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004428 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.008133 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.005332 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.004912 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005123 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.007169 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.003890 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.004709 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003567 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004562 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.003974 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.003953 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.003671 |
| 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | 0.003837 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006187 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007996 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005667 |
| 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003441 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005667 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004226 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006077 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003720 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006077 |
| 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003441 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003720 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007996 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003372 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004414 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003303 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004270 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003395 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.007058 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.011524 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.004253 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.004521 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | 0.006198 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.003526 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004639 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.011524 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.003671 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.004253 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.006198 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.003739 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.003739 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008236 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008236 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003372 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004414 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003303 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004270 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003395 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004639 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.011524 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.003671 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.004253 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.006198 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.007058 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.011524 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.004253 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.004521 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | -0.006198 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.003526 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.003739 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.003739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.003129
*******************************************************************************
--------------------------
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 0.3635348616 9.8922867930
2 0.4785225692 13.0212614827
3 0.5761041909 15.6765924835
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.904639254087613
@@ 2 2 -459.789651546533605
@@ 2 3 -459.692069924800251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1158 %
Double Excitation Contribution : 2.8842 %
||T1||/||T2|| : 5.8027
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 | | 0.955166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.039457 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.062763 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.050797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5123 %
Double Excitation Contribution : 2.4877 %
||T1||/||T2|| : 6.2609
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 | | 0.918527 |
| 1 2 | 3 1 | 23 | | 0.258041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.033205 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.049278 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.034084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2136 %
Double Excitation Contribution : 2.7864 %
||T1||/||T2|| : 5.9066
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 | | -0.270785 |
| 1 2 | 3 1 | 23 | | 0.941418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.066115 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.033583 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.045469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033385
*******************************************************************************
--------------------------
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 0.3447013268 9.3798002425
2 0.4435190941 12.0687684745
3 0.5608190456 15.2606625214
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.923472788851313
@@ 2 2 -459.824655021581123
@@ 2 3 -459.707355070123413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.2209 % / 0.6087 %
||T1||/||T2|| : 10.9332
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 | | 0.924979 |
| 1 2 | 2 1 | 22 | | -0.290635 |
| 1 2 | 4 1 | 24 | | 0.210798 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.028549 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.020533 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.023345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3363 %
Double Excitation Contribution (+/-): 0.1696 % / 0.4941 %
||T1||/||T2|| : 12.2338
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 | | 0.304267 |
| 1 2 | 2 1 | 22 | | 0.873445 |
| 1 2 | 3 1 | 23 | | 0.330922 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.016518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2134 %
Double Excitation Contribution (+/-): 0.2028 % / 0.5838 %
||T1||/||T2|| : 11.2304
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 | | -0.335179 |
| 1 2 | 3 1 | 23 | | 0.927781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.022983 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.022318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
*******************************************************************************
--------------------------
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 0.3635348616 9.8922867930
2 0.4785225692 13.0212614827
3 0.5761041909 15.6765924835
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.904639254087613
@@ 3 2 -459.789651546533605
@@ 3 3 -459.692069924800251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1158 %
Double Excitation Contribution : 2.8842 %
||T1||/||T2|| : 5.8027
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 | | 0.955166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.050797 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.062763 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.039457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5123 %
Double Excitation Contribution : 2.4877 %
||T1||/||T2|| : 6.2609
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 | | 0.918527 |
| 1 3 | 3 1 | 27 | | 0.258041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.033205 |
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.034084 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.049278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2136 %
Double Excitation Contribution : 2.7864 %
||T1||/||T2|| : 5.9066
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 | | -0.270785 |
| 1 3 | 3 1 | 27 | | 0.941418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.033583 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.045469 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.066115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033385
*******************************************************************************
--------------------------
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 0.3447013268 9.3798002425
2 0.4435190941 12.0687684745
3 0.5608190456 15.2606625214
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.923472788851313
@@ 3 2 -459.824655021581123
@@ 3 3 -459.707355070123413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.2209 % / 0.6087 %
||T1||/||T2|| : 10.9332
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 | | 0.924979 |
| 1 3 | 2 1 | 26 | | -0.290635 |
| 1 3 | 4 1 | 28 | | 0.210798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.023345 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.028549 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.020533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3363 %
Double Excitation Contribution (+/-): 0.1696 % / 0.4941 %
||T1||/||T2|| : 12.2338
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 | | 0.304267 |
| 1 3 | 2 1 | 26 | | 0.873445 |
| 1 3 | 3 1 | 27 | | 0.330922 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.016518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2134 %
Double Excitation Contribution (+/-): 0.2028 % / 0.5838 %
||T1||/||T2|| : 11.2304
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 | | -0.335179 |
| 1 3 | 3 1 | 27 | | 0.927781 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.022318 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.022983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
*******************************************************************************
--------------------------
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. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6152127662 16.7407909523
2 0.6180978532 16.8192981618
3 0.6549654520 17.8225165591
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.652961349484656
@@ 4 2 -459.650076262533901
@@ 4 3 -459.613208663683054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5145 %
Double Excitation Contribution : 2.4855 %
||T1||/||T2|| : 6.2637
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 | | 0.696990 |
| 3 2 | 1 1 | 9 | | 0.696991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044973 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039297 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039297 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6388 %
Double Excitation Contribution : 2.3612 %
||T1||/||T2|| : 6.4305
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 | | 0.697201 |
| 3 2 | 1 1 | 9 | | -0.697200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036883 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036883 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036883 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8588 %
Double Excitation Contribution : 2.1412 %
||T1||/||T2|| : 6.7603
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 | | -0.697805 |
| 3 2 | 2 1 | 10 | | 0.697797 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.029797 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.029797 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.029799 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.029799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029266
*******************************************************************************
--------------------------
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. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5956997153 16.2098138263
2 0.6198368264 16.8666180296
3 0.6239253230 16.9778716831
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.672474400416661
@@ 4 2 -459.648337289339452
@@ 4 3 -459.644248792674887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.1627 % / 0.4823 %
||T1||/||T2|| : 12.4112
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 | | 0.702109 |
| 3 2 | 1 1 | 9 | | 0.702110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.017008 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.017008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2539 %
Double Excitation Contribution (+/-): 0.1630 % / 0.5831 %
||T1||/||T2|| : 11.5342
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 | | -0.703063 |
| 3 2 | 1 1 | 9 | | 0.703063 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021510 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4990 %
Double Excitation Contribution (+/-): 0.1158 % / 0.3852 %
||T1||/||T2|| : 14.0929
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 | | 0.699609 |
| 3 2 | 2 1 | 10 | | 0.699608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004246 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004245 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005505 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005505 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | -0.005390 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.002851 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.007417 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.005114 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.013801 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | -0.003325 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.004423 |
| 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.003356 |
| 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | 0.005161 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | 0.003447 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003662 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.006141 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.007086 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.005114 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.013801 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003662 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.006141 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | 0.003325 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.007086 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | 0.005390 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.002851 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.007417 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.004423 |
| 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.003356 |
| 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | -0.005162 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.003447 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.004309 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.003935 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.002974 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.003111 |
| 4 1 2 2 | 2 16 1 1 | 22 36 | (+) 1597 | 0.004795 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | 0.003283 |
| 1 1 3 2 | 8 1 1 1 | 32 21 | (-) 932 | 0.004764 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003417 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004618 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003417 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.003935 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.003111 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | -0.002901 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.006451 |
| 1 1 3 2 | 8 9 1 1 | 32 29 | (-) 1292 | 0.003563 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004618 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | -0.002901 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | -0.006224 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.006451 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | -0.003283 |
| 1 1 3 2 | 1 16 1 1 | 25 36 | (-) 1600 | -0.003563 |
| 1 1 3 2 | 2 16 1 1 | 26 36 | (+) 1601 | 0.002981 |
| 1 1 3 2 | 18 16 1 1 | 42 36 | (-) 1617 | 0.004764 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003150 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.004723 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006332 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008160 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | (+) 2616 | -0.003161 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | (-) 2616 | -0.004474 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003792 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.006046 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.002900 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007569 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003439 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005085 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004172 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.009174 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003480 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003447 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004153 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004558 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003309 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.003086 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004172 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002910 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.003424 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | -0.005400 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.003193 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006066 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005115 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.002874 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.004296 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.002937 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004440 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003448 |
| 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | -0.004040 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.003858 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.003515 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005531 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005983 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.002927 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.004779 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005001 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006624 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003651 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004688 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005916 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003638 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004138 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003150 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.003424 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | -0.005399 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.004723 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006332 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008160 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003448 |
| 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | -0.004040 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | (+) 3236 | 0.003161 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | (-) 3236 | 0.004474 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003447 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004153 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.002926 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.004779 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005001 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006624 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003651 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004688 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003792 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.006046 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005916 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002911 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004558 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005085 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.003859 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.003515 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003309 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003439 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.003194 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006066 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005115 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.002874 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004295 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.002937 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.004440 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005983 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.009174 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003480 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.002900 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005531 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007569 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.003086 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003638 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002831
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 : -460.2681741156993667
Iter. 1: Coupled cluster CCSD energy : -460.2833944954558092
Iter. 2: Coupled cluster CCSD energy : -460.2873886834341874
Iter. 3: Coupled cluster CCSD energy : -460.2873816329670831
Iter. 4: Coupled cluster CCSD energy : -460.2873779856262217
Iter. 5: Coupled cluster CCSD energy : -460.2873770685776549
Iter. 6: Coupled cluster CCSD energy : -460.2873774853312625
Iter. 7: Coupled cluster CCSD energy : -460.2873777754840603
Iter. 8: Coupled cluster CCSD energy : -460.2873777380985985
Iter. 9: Coupled cluster CCSD energy : -460.2873777361926386
CCSD energy converged to within 0.10D-07 is -460.287377736193
Final 2-norm of the CC vector function: 3.73227325D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0646794143
Total RSTAR energy: -460.2681741157
Total CCSD energy: -460.2873777362
+--------------------------------------------+
! 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 0.5333161503 14.5122706721
2 0.6099783569 16.5983554280
3 0.6417783621 17.4636775892
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.754061585859063
@@ 1 2 -459.677399379342091
@@ 1 3 -459.645599374076312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2290 %
Double Excitation Contribution : 4.7710 %
||T1||/||T2|| : 4.4676
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 | | 0.946458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.067027 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.045158 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.051631 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.045158 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.051631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7448 %
Double Excitation Contribution : 3.2552 %
||T1||/||T2|| : 5.4516
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 | | 0.694141 |
| 3 3 | 1 1 | 53 | | -0.694141 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052849 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3504 %
Double Excitation Contribution : 4.6496 %
||T1||/||T2|| : 4.5285
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 | | 0.796179 |
| 2 2 | 2 1 | 44 | | -0.328361 |
| 3 3 | 2 1 | 54 | | -0.328361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.048324 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.043553 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.043553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043126
--------------------------
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 0.4873982549 13.2627811762
2 0.5649037104 15.3718119047
3 0.5782908883 15.7360955467
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.799979481334844
@@ 1 2 -459.722474025814620
@@ 1 3 -459.709086847890489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8866 %
Double Excitation Contribution (+/-): 0.2190 % / 0.8944 %
||T1||/||T2|| : 9.4244
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 | | 0.853932 |
| 1 1 | 2 2 | 23 | | -0.403242 |
| 1 1 | 4 2 | 25 | | 0.247938 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.021235 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.021235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3617 %
Double Excitation Contribution (+/-): 0.2380 % / 0.4003 %
||T1||/||T2|| : 12.4769
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 | | 0.688076 |
| 3 3 | 1 1 | 53 | | 0.688076 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1714 % / 0.7027 %
||T1||/||T2|| : 10.6497
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 | | 0.351417 |
| 1 1 | 2 2 | 23 | | 0.435963 |
| 1 1 | 3 2 | 24 | | 0.199838 |
| 2 2 | 2 1 | 44 | | 0.553630 |
| 3 3 | 2 1 | 54 | | 0.553630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005803 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.007625 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006070 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006041 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005512 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.007748 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007120 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.007249 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.003995 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004978 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.006798 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004058 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.004075 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.011161 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.006969 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.010745 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.004945 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007307 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004792 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004659 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005407 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.006561 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.016379 |
| 2 1 2 1 | 5 2 1 1 | 47 2 | (-) 1083 | 0.003780 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005095 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.005619 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004395 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.008984 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.015294 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.008919 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005350 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.009039 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.005368 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.007494 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005262 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.009520 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.003892 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.005173 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006286 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005342 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004032 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004556 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004147 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.006678 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004792 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004659 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005407 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.006561 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.016379 |
| 3 1 3 1 | 5 2 1 1 | 57 2 | (-) 1598 | 0.003780 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005095 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.005619 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004395 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.008984 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.015294 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.008919 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005350 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.009039 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.005368 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.007494 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005262 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.009520 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.003892 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.005173 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006286 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005342 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004032 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004556 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004147 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.006678 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010272 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006301 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006301 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005167 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.005839 |
| 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | 0.003784 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.005839 |
| 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | 0.003784 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010272 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004816 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004161 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004945 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004490 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.009513 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.014551 |
| 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.003762 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004749 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.004371 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005811 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004203 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005544 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | 0.007544 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005444 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004395 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.014551 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004147 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005811 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007544 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.005557 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.005828 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.005557 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.005828 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008440 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008440 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004816 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004161 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004945 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004490 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004395 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.014551 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004147 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005811 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007544 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.009513 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.014551 |
| 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.003762 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004749 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.004371 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005811 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004203 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005544 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | -0.007544 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005444 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.005557 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.005828 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.005557 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.005828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.003740
*******************************************************************************
--------------------------
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 0.3612603829 9.8303950802
2 0.4742165850 12.9040896933
3 0.5708249868 15.5329380318
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.926117353244820
@@ 2 2 -459.813161151186307
@@ 2 3 -459.716552749416564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1536 %
Double Excitation Contribution : 3.8464 %
||T1||/||T2|| : 4.9998
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 | | 0.947549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.039525 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.043586 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.069541 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.051198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3217 %
Double Excitation Contribution : 3.6783 %
||T1||/||T2|| : 5.1172
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 | | 0.908217 |
| 1 2 | 3 1 | 23 | | 0.263936 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.060675 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.045168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8491 %
Double Excitation Contribution : 4.1509 %
||T1||/||T2|| : 4.8053
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 | | -0.276277 |
| 1 2 | 3 1 | 23 | | 0.932155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.080943 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040747
*******************************************************************************
--------------------------
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 0.3427709359 9.3272716330
2 0.4407320755 11.9929298387
3 0.5567681471 15.1504319657
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.944606800286238
@@ 2 2 -459.846645660742013
@@ 2 3 -459.730609589124469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2073 % / 0.8310 %
||T1||/||T2|| : 9.7630
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 | | 0.920921 |
| 1 2 | 2 1 | 22 | | -0.297124 |
| 1 2 | 4 1 | 24 | | 0.214607 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032252 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.024157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1654 % / 0.7223 %
||T1||/||T2|| : 10.5668
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 | | 0.309160 |
| 1 2 | 2 1 | 22 | | 0.869027 |
| 1 2 | 3 1 | 23 | | 0.335631 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9228 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8768 %
||T1||/||T2|| : 9.5828
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 | | -0.339321 |
| 1 2 | 3 1 | 23 | | 0.924697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.028051 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020758
*******************************************************************************
--------------------------
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 0.3612603829 9.8303950802
2 0.4742165850 12.9040896933
3 0.5708249868 15.5329380318
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.926117353244820
@@ 3 2 -459.813161151186307
@@ 3 3 -459.716552749416564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1536 %
Double Excitation Contribution : 3.8464 %
||T1||/||T2|| : 4.9998
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 | | 0.947549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.043586 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.051198 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.069541 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.039525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3217 %
Double Excitation Contribution : 3.6783 %
||T1||/||T2|| : 5.1172
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 | | 0.908217 |
| 1 3 | 3 1 | 27 | | 0.263936 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.045168 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.060675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8491 %
Double Excitation Contribution : 4.1509 %
||T1||/||T2|| : 4.8053
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 | | -0.276277 |
| 1 3 | 3 1 | 27 | | 0.932155 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050653 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.080943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040747
*******************************************************************************
--------------------------
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 0.3427709359 9.3272716330
2 0.4407320755 11.9929298387
3 0.5567681471 15.1504319657
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.944606800286238
@@ 3 2 -459.846645660742013
@@ 3 3 -459.730609589124469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2073 % / 0.8310 %
||T1||/||T2|| : 9.7630
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 | | 0.920921 |
| 1 3 | 2 1 | 26 | | -0.297124 |
| 1 3 | 4 1 | 28 | | 0.214607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.024157 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1654 % / 0.7223 %
||T1||/||T2|| : 10.5668
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 | | 0.309160 |
| 1 3 | 2 1 | 26 | | 0.869027 |
| 1 3 | 3 1 | 27 | | 0.335631 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9228 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8768 %
||T1||/||T2|| : 9.5828
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 | | -0.339321 |
| 1 3 | 3 1 | 27 | | 0.924697 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026163 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.028051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020758
*******************************************************************************
--------------------------
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 0.6099784185 16.5983571069
2 0.6125151540 16.6673851888
3 0.6475188647 17.6198846115
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.677399317645325
@@ 4 2 -459.674862582234653
@@ 4 3 -459.639858871458443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0983 %
Double Excitation Contribution : 3.9017 %
||T1||/||T2|| : 4.9628
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 | | 0.691818 |
| 3 2 | 1 1 | 9 | | 0.691818 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058041 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047301 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047301 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2712 %
Double Excitation Contribution : 3.7288 %
||T1||/||T2|| : 5.0812
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 | | 0.692195 |
| 3 2 | 1 1 | 9 | | -0.692195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044783 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044783 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044783 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4313 %
Double Excitation Contribution : 3.5687 %
||T1||/||T2|| : 5.1982
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 | | -0.692541 |
| 3 2 | 2 1 | 10 | | 0.692541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009698 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009698 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010723 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010723 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009046 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009046 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.009127 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.018898 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.011969 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.012775 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.037729 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.011622 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009649 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.037729 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009649 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.020124 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | 527 | 0.019428 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.020124 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019428 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.037729 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.020124 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009649 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019428 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.009127 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.018898 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.012775 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.011969 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.037729 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.020124 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.011622 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009649 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | 1587 | 0.019428 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.008478 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012417 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009976 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.007998 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.008478 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012417 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.009976 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.007998 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.007747 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015775 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.008478 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.008478 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012417 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012417 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.009976 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009976 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.007998 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.007998 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.007747 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.015775 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.007747 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.007747 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.015775 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015775 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007569 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012375 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.015769 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.013585 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.025272 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007569 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | 2616 | 0.012375 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.014468 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.020538 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.007892 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.025272 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.015290 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.025766 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.008641 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.014947 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017487 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009786 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017487 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.025272 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007569 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.015290 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012375 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.010289 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.016737 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.015290 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.009935 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.011020 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.008535 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.008641 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017487 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.011623 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.015847 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010243 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011855 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017487 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008171 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012073 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.015769 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.010289 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.016737 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.013585 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.025272 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.009935 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | 3236 | 0.012375 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.014947 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017487 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.011020 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.011623 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.015847 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010243 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.014468 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011855 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009786 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007569 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.008535 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.008641 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.007892 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.015290 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017487 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.025766 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.008641 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.020538 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017487 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017487 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008171 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.196399
Printed all double excitations greater than 0.007556
*******************************************************************************
--------------------------
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 0.5923602102 16.1189412711
2 0.6135808381 16.6963839288
3 0.6196408281 16.8612846466
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.695017525967614
@@ 4 2 -459.673796898115711
@@ 4 3 -459.667736908054394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0949 %
Double Excitation Contribution (+/-): 0.1582 % / 0.7469 %
||T1||/||T2|| : 10.4634
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 | | 0.701183 |
| 3 2 | 1 1 | 9 | | 0.701183 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020896 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8676 %
Double Excitation Contribution (+/-): 0.1685 % / 0.9639 %
||T1||/||T2|| : 9.3437
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 | | -0.701577 |
| 3 2 | 1 1 | 9 | | 0.701577 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027610 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2363 %
Double Excitation Contribution (+/-): 0.1190 % / 0.6447 %
||T1||/||T2|| : 11.3988
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 | | 0.698993 |
| 3 2 | 2 1 | 10 | | 0.698993 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019059 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017479
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 : -460.2873777361926386
Iter. 1: Coupled cluster CC3 energy : -460.2944070585829195
Iter. 2: Coupled cluster CC3 energy : -460.2947918271270851
Iter. 3: Coupled cluster CC3 energy : -460.2948720723787233
Iter. 4: Coupled cluster CC3 energy : -460.2948745799441781
Iter. 5: Coupled cluster CC3 energy : -460.2948740588090573
Iter. 6: Coupled cluster CC3 energy : -460.2948740959129736
Iter. 7: Coupled cluster CC3 energy : -460.2948741159642054
Iter. 8: Coupled cluster CC3 energy : -460.2948741107310298
CC3 energy converged to within 0.10D-07 is -460.294874110731
Final 2-norm of the CC vector function: 2.81572634D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0646794143
Total RSTAR energy: -460.2873777362
Total CC3 energy: -460.2948741107
+--------------------------------------------+
! 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= 0.641778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5309058503 14.4466830710
2 0.6080380781 16.5455577579
3 0.6401976535 17.4206643210
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.763968260460331
@@ 1 2 -459.686836032614451
@@ 1 3 -459.654676457182745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1918 %
Double Excitation Contribution : 5.8082 %
||T1||/||T2|| : 4.0270
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 | | 0.941585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074290 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.048997 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.060632 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.048997 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194105
Printed all double excitations greater than 0.048200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2479 %
Double Excitation Contribution : 3.7521 %
||T1||/||T2|| : 5.0647
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 | | 0.692363 |
| 3 3 | 1 1 | 53 | | -0.692363 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056827 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5637 %
Double Excitation Contribution : 5.4363 %
||T1||/||T2|| : 4.1707
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 | | 0.792417 |
| 2 2 | 2 1 | 44 | | -0.323467 |
| 3 3 | 2 1 | 54 | | -0.323467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.051581 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.046642 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.046642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046632
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= 0.640198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530906 14.446695
2 0.608039 16.545587
3 0.640199 17.420697
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 -459.654675243239410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1918 %
Double Excitation Contribution : 5.8082 %
||T1||/||T2|| : 4.0270
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 | | 0.941585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074290 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.048997 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.060632 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.048997 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194105
Printed all double excitations greater than 0.048200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2479 %
Double Excitation Contribution : 3.7521 %
||T1||/||T2|| : 5.0647
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 | | 0.692363 |
| 3 3 | 1 1 | 53 | | -0.692363 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056827 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5637 %
Double Excitation Contribution : 5.4363 %
||T1||/||T2|| : 4.1707
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 | | 0.792417 |
| 2 2 | 2 1 | 44 | | -0.323467 |
| 3 3 | 2 1 | 54 | | -0.323467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.051581 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | -0.046642 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | -0.046642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046632
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= 0.608039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530942 14.447655
2 0.608079 16.546672
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.686795095891000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2064 %
Double Excitation Contribution : 5.7936 %
||T1||/||T2|| : 4.0324
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 | | 0.941669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074189 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.048948 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.060482 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.048948 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.060482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.194120
Printed all double excitations greater than 0.048140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2538 %
Double Excitation Contribution : 3.7462 %
||T1||/||T2|| : 5.0689
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 | | 0.692384 |
| 3 3 | 1 1 | 53 | | -0.692384 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056773 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038710
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531021 14.449826
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.763852775988880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2401 %
Double Excitation Contribution : 5.7599 %
||T1||/||T2|| : 4.0449
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 | | 0.941853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.073974 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.048850 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.060167 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.048850 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.060167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.194155
Printed all double excitations greater than 0.048000
--------------------------
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= 0.578291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4862697751 13.2320736786
2 0.5641345738 15.3508826330
3 0.5775396424 15.7156531064
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.808604335680570
@@ 1 2 -459.730739536960755
@@ 1 3 -459.717334468308934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6732 %
Double Excitation Contribution (+/-): 0.2629 % / 1.0639 %
||T1||/||T2|| : 8.6237
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 | | 0.854831 |
| 1 1 | 2 2 | 23 | | -0.399839 |
| 1 1 | 4 2 | 25 | | 0.246772 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024595 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2772 %
Double Excitation Contribution (+/-): 0.2775 % / 0.4453 %
||T1||/||T2|| : 11.7200
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 | | 0.687951 |
| 3 3 | 1 1 | 53 | | 0.687951 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9844 %
Double Excitation Contribution (+/-): 0.1986 % / 0.8170 %
||T1||/||T2|| : 9.8725
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 | | 0.353560 |
| 1 1 | 2 2 | 23 | | 0.454912 |
| 1 1 | 3 2 | 24 | | 0.205364 |
| 2 2 | 2 1 | 44 | | 0.543129 |
| 3 3 | 2 1 | 54 | | 0.543129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.006543 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.008546 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006606 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006627 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005728 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.008823 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007971 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004074 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.008050 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004288 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.005283 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.007483 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004384 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.005417 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.012746 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007918 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012074 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005623 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007779 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005162 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005195 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005396 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.007295 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.017978 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005589 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.005941 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004561 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010867 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017953 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010485 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005649 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010535 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.006084 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.008475 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005715 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.009946 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.004225 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.005212 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.007121 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005602 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004295 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004648 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004642 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.007103 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005162 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005195 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005396 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.007295 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.017978 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005589 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.005941 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004561 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010867 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017953 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010485 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005649 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010535 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.006084 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.008475 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005715 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.009946 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.004225 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.005212 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.007121 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005602 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004295 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004648 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004642 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.007103 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010751 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006821 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006821 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005641 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006159 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006159 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010751 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004897 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004180 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005176 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004566 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.010253 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.015103 |
| 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.004084 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005467 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.004935 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005974 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004350 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005606 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | 0.007475 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005704 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004561 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.015103 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004642 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005974 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007475 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004113 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.006613 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006909 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004078 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.006613 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006909 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004078 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008457 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008457 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004897 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004180 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005176 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004566 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004561 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.015103 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004642 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005974 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007475 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.010253 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.015103 |
| 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.004084 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005467 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.004935 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005974 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004350 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005606 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | -0.007475 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005704 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.006613 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006909 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004078 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004113 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.006613 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006909 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.004031
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= 0.577540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486269 13.232061
2 0.564135 15.350885
3 0.577540 15.715653
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 -459.717334486967843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6732 %
Double Excitation Contribution (+/-): 0.2629 % / 1.0639 %
||T1||/||T2|| : 8.6237
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 | | 0.854832 |
| 1 1 | 2 2 | 23 | | -0.399837 |
| 1 1 | 4 2 | 25 | | 0.246772 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024595 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2772 %
Double Excitation Contribution (+/-): 0.2775 % / 0.4453 %
||T1||/||T2|| : 11.7200
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 | | 0.687951 |
| 3 3 | 1 1 | 53 | | 0.687951 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9844 %
Double Excitation Contribution (+/-): 0.1986 % / 0.8170 %
||T1||/||T2|| : 9.8725
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 | | 0.353556 |
| 1 1 | 2 2 | 23 | | 0.454914 |
| 1 1 | 3 2 | 24 | | 0.205366 |
| 2 2 | 2 1 | 44 | | 0.543129 |
| 3 3 | 2 1 | 54 | | 0.543129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.006543 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | -0.008546 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.006606 |
| 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006627 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005728 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.008823 |
| 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007971 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | 0.004074 |
| 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | 0.008051 |
| 1 1 1 1 | 6 2 2 1 | 27 2 | (-) 353 | -0.004288 |
| 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.005283 |
| 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.007483 |
| 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004384 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.005417 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.012746 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007918 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.012074 |
| 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | 0.005623 |
| 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007779 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005162 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005195 |
| 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005396 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | -0.007295 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.017978 |
| 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.005589 |
| 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.005941 |
| 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | -0.004561 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010867 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017953 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.010484 |
| 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005649 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.010535 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | -0.006084 |
| 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | -0.008475 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | 0.005715 |
| 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | -0.009946 |
| 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | 0.004225 |
| 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.005212 |
| 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.007121 |
| 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005602 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004295 |
| 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004648 |
| 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | 0.004642 |
| 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | -0.007103 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005162 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005195 |
| 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005396 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | -0.007295 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.017978 |
| 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.005589 |
| 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.005941 |
| 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | 0.004561 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010867 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017953 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.010484 |
| 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005649 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.010535 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | -0.006084 |
| 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | -0.008475 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | 0.005715 |
| 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | -0.009946 |
| 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | 0.004225 |
| 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.005212 |
| 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.007121 |
| 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005602 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004295 |
| 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004648 |
| 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | -0.004642 |
| 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | -0.007103 |
| 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010751 |
| 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006821 |
| 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006821 |
| 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005641 |
| 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006159 |
| 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006159 |
| 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010751 |
| 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004897 |
| 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004180 |
| 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.005176 |
| 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004566 |
| 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | 0.010253 |
| 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | 0.015103 |
| 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | -0.004084 |
| 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005467 |
| 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | 0.004935 |
| 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | 0.005974 |
| 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004350 |
| 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | -0.005606 |
| 1 2 2 1 | 12 2 1 2 | 32 12 | (-) 2461 | 0.007475 |
| 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005704 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | -0.004561 |
| 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.015103 |
| 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | 0.004642 |
| 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | -0.005974 |
| 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | -0.007475 |
| 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.004113 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.006613 |
| 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006909 |
| 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | 0.004078 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.006613 |
| 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006909 |
| 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.004078 |
| 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008457 |
| 4 1 3 2 | 1 12 1 1 | 42 32 | (+) 2846 | -0.008457 |
| 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004897 |
| 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004180 |
| 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.005176 |
| 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004566 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | -0.004561 |
| 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.015103 |
| 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | 0.004642 |
| 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | -0.005974 |
| 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | -0.007475 |
| 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | 0.010253 |
| 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | -0.015103 |
| 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | -0.004084 |
| 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005467 |
| 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | 0.004935 |
| 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | -0.005974 |
| 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004350 |
| 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | -0.005606 |
| 1 3 3 1 | 12 2 1 2 | 36 12 | (-) 3630 | -0.007475 |
| 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005704 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.006613 |
| 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006909 |
| 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.004078 |
| 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.004113 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.006613 |
| 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006909 |
| 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | -0.004078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.004031
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= 0.564135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486261 13.231831
2 0.564136 15.350925
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 -459.730737991865624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6732 %
Double Excitation Contribution (+/-): 0.2629 % / 1.0639 %
||T1||/||T2|| : 8.6237
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 | | 0.854833 |
| 1 1 | 2 2 | 23 | | -0.399838 |
| 1 1 | 4 2 | 25 | | 0.246772 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024595 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2772 %
Double Excitation Contribution (+/-): 0.2775 % / 0.4453 %
||T1||/||T2|| : 11.7201
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 | | 0.687951 |
| 3 3 | 1 1 | 53 | | 0.687951 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.032916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017003
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486335 13.233836
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.808539580090041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6805 %
Double Excitation Contribution (+/-): 0.2613 % / 1.0582 %
||T1||/||T2|| : 8.6478
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 | | 0.854911 |
| 1 1 | 2 2 | 23 | | -0.399787 |
| 1 1 | 4 2 | 25 | | 0.246762 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024461 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022974
*******************************************************************************
--------------------------
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= 0.570825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3590656196 9.7706725321
2 0.4725543612 12.8588582827
3 0.5685643373 15.4714226297
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.935808491111231
@@ 2 2 -459.822319749532539
@@ 2 3 -459.726309773455114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4787 %
Double Excitation Contribution : 4.5213 %
||T1||/||T2|| : 4.5954
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 | | 0.943827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044890 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.047050 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.077400 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.059614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8479 %
Double Excitation Contribution : 4.1521 %
||T1||/||T2|| : 4.8046
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 | | 0.906540 |
| 1 2 | 3 1 | 23 | | 0.263016 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.066385 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.048474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195804
Printed all double excitations greater than 0.040753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1899 %
Double Excitation Contribution : 4.8101 %
||T1||/||T2|| : 4.4486
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 | | -0.275875 |
| 1 2 | 3 1 | 23 | | 0.928781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087770 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044245 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.056890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043864
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= 0.568564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359067 9.770703
2 0.472556 12.858908
3 0.568566 15.471464
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 -459.726308262682380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4787 %
Double Excitation Contribution : 4.5213 %
||T1||/||T2|| : 4.5954
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 | | 0.943828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044890 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.047050 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.077400 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.059614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8479 %
Double Excitation Contribution : 4.1521 %
||T1||/||T2|| : 4.8046
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 | | 0.906542 |
| 1 2 | 3 1 | 23 | | 0.263014 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.066385 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.048474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195804
Printed all double excitations greater than 0.040753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1899 %
Double Excitation Contribution : 4.8101 %
||T1||/||T2|| : 4.4486
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 | | -0.275871 |
| 1 2 | 3 1 | 23 | | 0.928782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087771 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.044245 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.056890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043864
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= 0.472556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359167 9.773429
2 0.472660 12.861735
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= 0.472660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359167 9.773427
2 0.472660 12.861733
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.822214112527092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5055 %
Double Excitation Contribution : 4.4945 %
||T1||/||T2|| : 4.6097
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 | | 0.944009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044679 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.046929 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.077041 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.059232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8650 %
Double Excitation Contribution : 4.1350 %
||T1||/||T2|| : 4.8150
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 | | 0.906650 |
| 1 2 | 3 1 | 23 | | 0.263014 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.066164 |
| 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | 0.048379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195821
Printed all double excitations greater than 0.040669
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359281 9.776528
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359281 9.776527
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 -459.935593351562545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5339 %
Double Excitation Contribution : 4.4661 %
||T1||/||T2|| : 4.6250
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 | | 0.944186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044456 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.046802 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.076662 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.058827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042266
*******************************************************************************
--------------------------
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= 0.556768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412219323 9.2851211015
2 0.4397032885 11.9649351206
3 0.5550388493 15.1033753800
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.953652178402649
@@ 2 2 -459.855170822274033
@@ 2 3 -459.739835261420524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.2525 % / 0.9743 %
||T1||/||T2|| : 8.9727
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 | | 0.920667 |
| 1 2 | 2 1 | 22 | | -0.295392 |
| 1 2 | 4 1 | 24 | | 0.214166 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.036111 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.023196 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.028076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9805 %
Double Excitation Contribution (+/-): 0.1962 % / 0.8232 %
||T1||/||T2|| : 9.8535
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 | | 0.305472 |
| 1 2 | 2 1 | 22 | | 0.870387 |
| 1 2 | 3 1 | 23 | | 0.333801 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7311 %
Double Excitation Contribution (+/-): 0.2420 % / 1.0269 %
||T1||/||T2|| : 8.8210
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 | | -0.338577 |
| 1 2 | 3 1 | 23 | | 0.924027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030627 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022529
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= 0.555039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341221 9.285099
2 0.439703 11.964933
3 0.555038 15.103363
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.739835714354797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.2525 % / 0.9743 %
||T1||/||T2|| : 8.9727
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 | | 0.920670 |
| 1 2 | 2 1 | 22 | | -0.295383 |
| 1 2 | 4 1 | 24 | | 0.214165 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.036112 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.023196 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.028076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9806 %
Double Excitation Contribution (+/-): 0.1962 % / 0.8232 %
||T1||/||T2|| : 9.8535
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 | | 0.305462 |
| 1 2 | 2 1 | 22 | | 0.870391 |
| 1 2 | 3 1 | 23 | | 0.333800 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7311 %
Double Excitation Contribution (+/-): 0.2420 % / 1.0269 %
||T1||/||T2|| : 8.8210
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 | | -0.338574 |
| 1 2 | 3 1 | 23 | | 0.924028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030627 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.029318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022529
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= 0.439703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341322 9.287848
2 0.439799 11.967535
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.855075279536095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7819 %
Double Excitation Contribution (+/-): 0.2504 % / 0.9677 %
||T1||/||T2|| : 9.0052
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 | | 0.920772 |
| 1 2 | 2 1 | 22 | | -0.295256 |
| 1 2 | 4 1 | 24 | | 0.214123 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035909 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022999 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.027872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9864 %
Double Excitation Contribution (+/-): 0.1948 % / 0.8188 %
||T1||/||T2|| : 9.8824
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 | | 0.305395 |
| 1 2 | 2 1 | 22 | | 0.870442 |
| 1 2 | 3 1 | 23 | | 0.333809 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020135
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341405 9.290116
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.953468611683206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7886 %
Double Excitation Contribution (+/-): 0.2488 % / 0.9626 %
||T1||/||T2|| : 9.0306
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 | | 0.920842 |
| 1 2 | 2 1 | 22 | | -0.295170 |
| 1 2 | 4 1 | 24 | | 0.214104 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.035752 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.022848 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.027716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
*******************************************************************************
--------------------------
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= 0.570825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3590656196 9.7706725321
2 0.4725543612 12.8588582827
3 0.5685643373 15.4714226297
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.935808491111231
@@ 3 2 -459.822319749532539
@@ 3 3 -459.726309773455114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4787 %
Double Excitation Contribution : 4.5213 %
||T1||/||T2|| : 4.5954
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 | | 0.943827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.047050 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.059614 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.077400 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8479 %
Double Excitation Contribution : 4.1521 %
||T1||/||T2|| : 4.8046
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 | | 0.906540 |
| 1 3 | 3 1 | 27 | | 0.263016 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.048474 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.066385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195804
Printed all double excitations greater than 0.040753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1899 %
Double Excitation Contribution : 4.8101 %
||T1||/||T2|| : 4.4486
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 | | -0.275875 |
| 1 3 | 3 1 | 27 | | 0.928781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044245 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.056890 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043864
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= 0.568564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359067 9.770703
2 0.472556 12.858908
3 0.568566 15.471464
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 -459.726308262682380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4787 %
Double Excitation Contribution : 4.5213 %
||T1||/||T2|| : 4.5954
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 | | 0.943828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.047050 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.059614 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.077400 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8479 %
Double Excitation Contribution : 4.1521 %
||T1||/||T2|| : 4.8046
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 | | 0.906542 |
| 1 3 | 3 1 | 27 | | 0.263014 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.048474 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.066385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195804
Printed all double excitations greater than 0.040753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1899 %
Double Excitation Contribution : 4.8101 %
||T1||/||T2|| : 4.4486
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 | | -0.275871 |
| 1 3 | 3 1 | 27 | | 0.928782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.044245 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.056890 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043864
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= 0.472556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359167 9.773429
2 0.472660 12.861735
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= 0.472660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359167 9.773427
2 0.472660 12.861733
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.822214112527092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5055 %
Double Excitation Contribution : 4.4945 %
||T1||/||T2|| : 4.6097
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 | | 0.944009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.046929 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.059232 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.077041 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8650 %
Double Excitation Contribution : 4.1350 %
||T1||/||T2|| : 4.8150
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 | | 0.906650 |
| 1 3 | 3 1 | 27 | | 0.263014 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | 0.048379 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.066164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195821
Printed all double excitations greater than 0.040669
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359281 9.776528
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359281 9.776527
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 -459.935593351562545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5339 %
Double Excitation Contribution : 4.4661 %
||T1||/||T2|| : 4.6250
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 | | 0.944186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.046802 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.058827 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.076662 |
| 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042266
*******************************************************************************
--------------------------
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= 0.556768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3412219323 9.2851211015
2 0.4397032885 11.9649351206
3 0.5550388493 15.1033753800
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.953652178402649
@@ 3 2 -459.855170822274033
@@ 3 3 -459.739835261420524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.2525 % / 0.9743 %
||T1||/||T2|| : 8.9727
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 | | 0.920667 |
| 1 3 | 2 1 | 26 | | -0.295392 |
| 1 3 | 4 1 | 28 | | 0.214166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.028076 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.036111 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.023196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9805 %
Double Excitation Contribution (+/-): 0.1962 % / 0.8232 %
||T1||/||T2|| : 9.8535
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 | | 0.305472 |
| 1 3 | 2 1 | 26 | | 0.870387 |
| 1 3 | 3 1 | 27 | | 0.333801 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7311 %
Double Excitation Contribution (+/-): 0.2420 % / 1.0269 %
||T1||/||T2|| : 8.8210
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 | | -0.338577 |
| 1 3 | 3 1 | 27 | | 0.924027 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029318 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022529
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= 0.555039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341221 9.285099
2 0.439703 11.964933
3 0.555038 15.103363
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.739835714354797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.2525 % / 0.9743 %
||T1||/||T2|| : 8.9727
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 | | 0.920670 |
| 1 3 | 2 1 | 26 | | -0.295383 |
| 1 3 | 4 1 | 28 | | 0.214165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.028076 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.036112 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.023196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9806 %
Double Excitation Contribution (+/-): 0.1962 % / 0.8232 %
||T1||/||T2|| : 9.8535
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 | | 0.305462 |
| 1 3 | 2 1 | 26 | | 0.870391 |
| 1 3 | 3 1 | 27 | | 0.333800 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7311 %
Double Excitation Contribution (+/-): 0.2420 % / 1.0269 %
||T1||/||T2|| : 8.8210
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 | | -0.338574 |
| 1 3 | 3 1 | 27 | | 0.924028 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.029318 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022529
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= 0.439703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341322 9.287848
2 0.439799 11.967535
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.855075279536095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7819 %
Double Excitation Contribution (+/-): 0.2504 % / 0.9677 %
||T1||/||T2|| : 9.0052
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 | | 0.920772 |
| 1 3 | 2 1 | 26 | | -0.295256 |
| 1 3 | 4 1 | 28 | | 0.214123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.027872 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035909 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9864 %
Double Excitation Contribution (+/-): 0.1948 % / 0.8188 %
||T1||/||T2|| : 9.8824
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 | | 0.305395 |
| 1 3 | 2 1 | 26 | | 0.870442 |
| 1 3 | 3 1 | 27 | | 0.333809 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020135
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341405 9.290116
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.953468611683206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7886 %
Double Excitation Contribution (+/-): 0.2488 % / 0.9626 %
||T1||/||T2|| : 9.0306
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 | | 0.920842 |
| 1 3 | 2 1 | 26 | | -0.295170 |
| 1 3 | 4 1 | 28 | | 0.214104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.027716 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.035752 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.022848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
*******************************************************************************
--------------------------
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= 0.647519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6080311480 16.5453691786
2 0.6106811548 16.6174795328
3 0.6467733381 17.5995978004
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.686842962776723
@@ 4 2 -459.684192955939295
@@ 4 3 -459.648100772610405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5068 %
Double Excitation Contribution : 4.4932 %
||T1||/||T2|| : 4.6104
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 | | 0.689692 |
| 3 2 | 1 1 | 9 | | 0.689692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061143 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052093 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052093 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7051 %
Double Excitation Contribution : 4.2949 %
||T1||/||T2|| : 4.7206
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 | | 0.690168 |
| 3 2 | 1 1 | 9 | | -0.690168 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049645 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049645 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049645 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1032 %
Double Excitation Contribution : 3.8968 %
||T1||/||T2|| : 4.9661
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 | | -0.691397 |
| 3 2 | 2 1 | 10 | | 0.691397 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009697 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009697 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010960 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010960 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009163 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009163 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.009714 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.020249 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.012560 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.013855 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039473 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.011911 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009821 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039473 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009821 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.021387 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | 527 | 0.019681 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021387 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019681 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039473 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021387 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009821 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019681 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.009714 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.020249 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.013855 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.012560 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039473 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.021387 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.011911 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009821 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | 1587 | 0.019681 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.009901 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.013726 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.010846 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.008900 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.009901 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.013726 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.010846 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.008900 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.008190 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016296 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.009901 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.009901 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.013726 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.013726 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.010846 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.010846 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.008900 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.008900 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.008190 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016296 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.008190 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.008190 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016296 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016296 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012483 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016126 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014317 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.026523 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | 2616 | 0.012483 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015351 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021954 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.007946 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.026523 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.016328 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.027457 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.009856 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.015963 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017561 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009961 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017561 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.026523 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.016328 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012483 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.011060 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.017958 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.016328 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010444 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.011128 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.009714 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.009856 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017561 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.012652 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.016948 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010912 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012631 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017561 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008342 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012284 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016126 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.011060 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.017958 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014317 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.026523 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010444 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | 3236 | 0.012483 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.015963 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017561 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.011128 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.012652 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.016948 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010912 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015351 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012631 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009961 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.009714 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.009856 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.007946 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.016328 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017561 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.027457 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.009856 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021954 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017561 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017561 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008342 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.007896
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= 0.646773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608032 16.545387
2 0.610682 16.617494
3 0.646774 17.599614
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 -459.648100170888540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5068 %
Double Excitation Contribution : 4.4932 %
||T1||/||T2|| : 4.6104
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 | | 0.689692 |
| 3 2 | 1 1 | 9 | | 0.689692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061143 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052093 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052093 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7051 %
Double Excitation Contribution : 4.2949 %
||T1||/||T2|| : 4.7206
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 | | 0.690168 |
| 3 2 | 1 1 | 9 | | -0.690168 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049645 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049645 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049645 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1032 %
Double Excitation Contribution : 3.8968 %
||T1||/||T2|| : 4.9661
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 | | -0.691397 |
| 3 2 | 2 1 | 10 | | 0.691397 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009697 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009697 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010960 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010960 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009163 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009163 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.009714 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.020249 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.012560 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.013855 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.039473 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.011911 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009821 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.039473 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009821 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.021387 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | 527 | 0.019681 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021387 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019681 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.039473 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021387 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009821 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019681 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.009714 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.020249 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.013855 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.012560 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.039473 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.021387 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.011911 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009821 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | 1587 | 0.019681 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.009901 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.013726 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.010846 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.008900 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.009901 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.013726 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | 0.010846 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.008900 |
| 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | -0.008190 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016296 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.009901 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.009901 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.013726 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.013726 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | 0.010846 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.010846 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.008900 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.008900 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | -0.008190 |
| 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016296 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | -0.008190 |
| 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | 0.008190 |
| 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016296 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016296 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.012483 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016126 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014317 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.026523 |
| 4 1 1 1 | 3 1 1 2 | 3 22 | 2616 | 0.012483 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015351 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021954 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.007946 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.026523 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.016328 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.027457 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.009856 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.015963 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017561 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009961 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017561 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.026523 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.016328 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.012483 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.011060 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | 0.017958 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.016328 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010444 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.011128 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.009714 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.009856 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017561 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.012652 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.016948 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010912 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012631 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017561 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008342 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.012284 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016126 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.011060 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | -0.017958 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014317 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.026523 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010444 |
| 4 2 1 2 | 3 2 2 1 | 7 44 | 3236 | 0.012483 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.015963 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017561 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.011128 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.012652 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.016948 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010912 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015351 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012631 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009961 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.009714 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.009856 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.007946 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.016328 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017561 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.027457 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.009856 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021954 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017561 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017561 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008342 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.012284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.007896
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= 0.610682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608076 16.546588
2 0.610718 16.618479
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.684156208791535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5147 %
Double Excitation Contribution : 4.4853 %
||T1||/||T2|| : 4.6146
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 | | 0.689721 |
| 3 2 | 1 1 | 9 | | 0.689721 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061092 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052027 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052027 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7121 %
Double Excitation Contribution : 4.2879 %
||T1||/||T2|| : 4.7246
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 | | 0.690194 |
| 3 2 | 1 1 | 9 | | -0.690194 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049585 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049585 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049585 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041414
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608078 16.546649
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 -459.686795913862568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5147 %
Double Excitation Contribution : 4.4853 %
||T1||/||T2|| : 4.6146
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 | | 0.689721 |
| 3 2 | 1 1 | 9 | | 0.689721 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061092 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052027 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052027 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042357
*******************************************************************************
--------------------------
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= 0.619641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5908316733 16.0773476658
2 0.6120866994 16.6557263480
3 0.6193669872 16.8538330545
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.704042437421549
@@ 4 2 -459.682787411300296
@@ 4 3 -459.675507123574221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9543 %
Double Excitation Contribution (+/-): 0.1823 % / 0.8635 %
||T1||/||T2|| : 9.7276
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 | | 0.700708 |
| 3 2 | 1 1 | 9 | | 0.700708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023320 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6762 %
Double Excitation Contribution (+/-): 0.2034 % / 1.1204 %
||T1||/||T2|| : 8.6336
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 | | -0.700904 |
| 3 2 | 1 1 | 9 | | 0.700904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029339 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1576 %
Double Excitation Contribution (+/-): 0.1343 % / 0.7080 %
||T1||/||T2|| : 10.8494
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 | | 0.698773 |
| 3 2 | 2 1 | 10 | | 0.698773 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019957 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018356
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= 0.619367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590832 16.077348
2 0.612087 16.655726
3 0.619367 16.853836
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 -459.675507028889228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9543 %
Double Excitation Contribution (+/-): 0.1823 % / 0.8635 %
||T1||/||T2|| : 9.7276
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 | | 0.700708 |
| 3 2 | 1 1 | 9 | | 0.700708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023320 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6762 %
Double Excitation Contribution (+/-): 0.2034 % / 1.1204 %
||T1||/||T2|| : 8.6336
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 | | -0.700904 |
| 3 2 | 1 1 | 9 | | 0.700904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029339 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1576 %
Double Excitation Contribution (+/-): 0.1343 % / 0.7080 %
||T1||/||T2|| : 10.8494
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 | | 0.698773 |
| 3 2 | 2 1 | 10 | | 0.698773 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.019957 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.019957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018356
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= 0.612087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590832 16.077361
2 0.612087 16.655725
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 -459.682787459933138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9543 %
Double Excitation Contribution (+/-): 0.1823 % / 0.8635 %
||T1||/||T2|| : 9.7276
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 | | 0.700708 |
| 3 2 | 1 1 | 9 | | 0.700708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023320 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6762 %
Double Excitation Contribution (+/-): 0.2034 % / 1.1204 %
||T1||/||T2|| : 8.6336
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 | | -0.700904 |
| 3 2 | 1 1 | 9 | | 0.700904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.029339 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.029339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023011
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590858 16.078058
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.704016350057543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9556 %
Double Excitation Contribution (+/-): 0.1820 % / 0.8624 %
||T1||/||T2|| : 9.7338
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 | | 0.700713 |
| 3 2 | 1 1 | 9 | | 0.700713 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023296 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020439
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0646794143
Total MP2 energy: -460.2676896229
Total CC2 energy: -460.2681741157
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5383708 | 14.64981 | 118158.731 | 96.70 |
| ^1A1 | 2 | 0.6152126 | 16.74079 | 135023.562 | 97.93 |
| ^1A1 | 3 | 0.6495973 | 17.67644 | 142570.117 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4919649 | 13.38705 | 107973.807 | 99.21 |
| ^3A1 | 2 | 0.5665115 | 15.41556 | 124334.899 | 99.53 |
| ^3A1 | 3 | 0.5821562 | 15.84128 | 127768.523 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3635349 | 9.89229 | 79786.679 | 97.12 |
| ^1B1 | 2 | 0.4785226 | 13.02126 | 105023.563 | 97.51 |
| ^1B1 | 3 | 0.5761042 | 15.67659 | 126440.254 | 97.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3447013 | 9.37980 | 75653.196 | 99.17 |
| ^3B1 | 2 | 0.4435191 | 12.06877 | 97341.189 | 99.34 |
| ^3B1 | 3 | 0.5608190 | 15.26066 | 123085.552 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3635349 | 9.89229 | 79786.679 | 97.12 |
| ^1B2 | 2 | 0.4785226 | 13.02126 | 105023.563 | 97.51 |
| ^1B2 | 3 | 0.5761042 | 15.67659 | 126440.254 | 97.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3447013 | 9.37980 | 75653.196 | 99.17 |
| ^3B2 | 2 | 0.4435191 | 12.06877 | 97341.189 | 99.34 |
| ^3B2 | 3 | 0.5608190 | 15.26066 | 123085.552 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6152128 | 16.74079 | 135023.594 | 97.51 |
| ^1A2 | 2 | 0.6180979 | 16.81930 | 135656.797 | 97.64 |
| ^1A2 | 3 | 0.6549655 | 17.82252 | 143748.300 | 97.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5956997 | 16.20981 | 130740.974 | 99.35 |
| ^3A2 | 2 | 0.6198368 | 16.86662 | 136038.458 | 99.25 |
| ^3A2 | 3 | 0.6239253 | 16.97787 | 136935.779 | 99.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7298033182
2 ^1A1 -459.6529614924
3 ^1A1 -459.6185768594
1 ^3A1 -459.7762092471
2 ^3A1 -459.7016626271
3 ^3A1 -459.6860178835
1 ^1B1 -459.9046392541
2 ^1B1 -459.7896515465
3 ^1B1 -459.6920699248
1 ^3B1 -459.9234727889
2 ^3B1 -459.8246550216
3 ^3B1 -459.7073550701
1 ^1B2 -459.9046392541
2 ^1B2 -459.7896515465
3 ^1B2 -459.6920699248
1 ^3B2 -459.9234727889
2 ^3B2 -459.8246550216
3 ^3B2 -459.7073550701
1 ^1A2 -459.6529613495
2 ^1A2 -459.6500762625
3 ^1A2 -459.6132086637
1 ^3A2 -459.6724744004
2 ^3A2 -459.6483372893
3 ^3A2 -459.6442487927
Total SCF energy: -460.0646794143
Total RSTAR energy: -460.2681741157
Total CCSD energy: -460.2873777362
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5333162 | 14.51227 | 117049.364 | 95.23 |
| ^1A1 | 2 | 0.6099784 | 16.59836 | 133874.774 | 96.74 |
| ^1A1 | 3 | 0.6417784 | 17.46368 | 140854.068 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4873983 | 13.26278 | 106971.551 | 98.89 |
| ^3A1 | 2 | 0.5649037 | 15.37181 | 123982.032 | 99.36 |
| ^3A1 | 3 | 0.5782909 | 15.73610 | 126920.178 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3612604 | 9.83040 | 79287.489 | 96.15 |
| ^1B1 | 2 | 0.4742166 | 12.90409 | 104078.509 | 96.32 |
| ^1B1 | 3 | 0.5708250 | 15.53294 | 125281.602 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3427709 | 9.32727 | 75229.524 | 98.96 |
| ^3B1 | 2 | 0.4407321 | 11.99293 | 96729.509 | 99.11 |
| ^3B1 | 3 | 0.5567681 | 15.15043 | 122196.483 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3612604 | 9.83040 | 79287.489 | 96.15 |
| ^1B2 | 2 | 0.4742166 | 12.90409 | 104078.509 | 96.32 |
| ^1B2 | 3 | 0.5708250 | 15.53294 | 125281.602 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3427709 | 9.32727 | 75229.524 | 98.96 |
| ^3B2 | 2 | 0.4407321 | 11.99293 | 96729.509 | 99.11 |
| ^3B2 | 3 | 0.5567681 | 15.15043 | 122196.483 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6099784 | 16.59836 | 133874.787 | 96.10 |
| ^1A2 | 2 | 0.6125152 | 16.66739 | 134431.536 | 96.27 |
| ^1A2 | 3 | 0.6475189 | 17.61988 | 142113.963 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5923602 | 16.11894 | 130008.038 | 99.09 |
| ^3A2 | 2 | 0.6135808 | 16.69638 | 134665.427 | 98.87 |
| ^3A2 | 3 | 0.6196408 | 16.86128 | 135995.441 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7540615859
2 ^1A1 -459.6773993793
3 ^1A1 -459.6455993741
1 ^3A1 -459.7999794813
2 ^3A1 -459.7224740258
3 ^3A1 -459.7090868479
1 ^1B1 -459.9261173532
2 ^1B1 -459.8131611512
3 ^1B1 -459.7165527494
1 ^3B1 -459.9446068003
2 ^3B1 -459.8466456607
3 ^3B1 -459.7306095891
1 ^1B2 -459.9261173532
2 ^1B2 -459.8131611512
3 ^1B2 -459.7165527494
1 ^3B2 -459.9446068003
2 ^3B2 -459.8466456607
3 ^3B2 -459.7306095891
1 ^1A2 -459.6773993176
2 ^1A2 -459.6748625822
3 ^1A2 -459.6398588715
1 ^3A2 -459.6950175260
2 ^3A2 -459.6737968981
3 ^3A2 -459.6677369081
Total SCF energy: -460.0646794143
Total RSTAR energy: -460.2873777362
Total CC3 energy: -460.2948741107
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5310213 | 14.44983 | 116545.711 | 94.24 |
| ^1A1 | 2 | 0.6080790 | 16.54667 | 133457.916 | 96.25 |
| ^1A1 | 3 | 0.6401989 | 17.42070 | 140507.409 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4863345 | 13.23384 | 106738.091 | 98.68 |
| ^3A1 | 2 | 0.5641361 | 15.35092 | 123813.566 | 99.28 |
| ^3A1 | 3 | 0.5775396 | 15.71565 | 126755.295 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3592808 | 9.77653 | 78853.011 | 95.53 |
| ^1B1 | 2 | 0.4726600 | 12.86173 | 103736.878 | 95.87 |
| ^1B1 | 3 | 0.5685658 | 15.47146 | 124785.779 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3414055 | 9.29012 | 74929.845 | 98.79 |
| ^3B1 | 2 | 0.4397988 | 11.96753 | 96524.685 | 98.99 |
| ^3B1 | 3 | 0.5550384 | 15.10336 | 121816.846 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3592808 | 9.77653 | 78853.011 | 95.53 |
| ^1B2 | 2 | 0.4726600 | 12.86173 | 103736.878 | 95.87 |
| ^1B2 | 3 | 0.5685658 | 15.47146 | 124785.779 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3414055 | 9.29012 | 74929.845 | 98.79 |
| ^3B2 | 2 | 0.4397988 | 11.96753 | 96524.685 | 98.99 |
| ^3B2 | 3 | 0.5550384 | 15.10336 | 121816.846 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6080782 | 16.54665 | 133457.737 | 95.51 |
| ^1A2 | 2 | 0.6107179 | 16.61848 | 134037.085 | 95.71 |
| ^1A2 | 3 | 0.6467739 | 17.59961 | 141950.471 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5908578 | 16.07806 | 129678.288 | 98.96 |
| ^3A2 | 2 | 0.6120867 | 16.65573 | 134337.491 | 98.68 |
| ^3A2 | 3 | 0.6193671 | 16.85384 | 135935.361 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7638527760
2 ^1A1 -459.6867950959
3 ^1A1 -459.6546752432
1 ^3A1 -459.8085395801
2 ^3A1 -459.7307379919
3 ^3A1 -459.7173344870
1 ^1B1 -459.9355933516
2 ^1B1 -459.8222141125
3 ^1B1 -459.7263082627
1 ^3B1 -459.9534686117
2 ^3B1 -459.8550752795
3 ^3B1 -459.7398357144
1 ^1B2 -459.9355933516
2 ^1B2 -459.8222141125
3 ^1B2 -459.7263082627
1 ^3B2 -459.9534686117
2 ^3B2 -459.8550752795
3 ^3B2 -459.7398357144
1 ^1A2 -459.6867959139
2 ^1A2 -459.6841562088
3 ^1A2 -459.6481001709
1 ^3A2 -459.7040163501
2 ^3A2 -459.6827874599
3 ^3A2 -459.6755070289
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 802.555 223.096
Date and time (Linux) : Thu Jan 16 08:38:16 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 23 seconds
Total wall time used in DALTON: 3 minutes 43 seconds
Date and time (Linux) : Thu Jan 16 08:38:16 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink