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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:26:29 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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 0.02801329 Isotope 1
1 : 0.00000000 0.00000000 -0.97198671 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 -0.9719867132
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.274314 0.000000 1.000000 0.000000
IC 0.274314 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1842338.70 MHz ( 61.453804 cm-1)
@ Nuclear repulsion energy : 17.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.49576084 -1.26009828 -4.20323542
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 0.26 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
-104.886218 -10.749217 -8.079595 -2.675813 -0.598615
-0.234329 -0.222224 -0.024543 -0.005593
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 08:26:29 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 -457.621107431 3.17D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.994717
@ MULPOP H 0.45; Cl -0.45;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.058197052 7.21D-01 -4.37D-01 5 2 2 0
Virial theorem: -V/T = 1.983799
@ MULPOP H -0.06; Cl 0.06;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -458.082149358 1.55D-01 -2.40D-02 5 2 2 0
Virial theorem: -V/T = 1.986584
@ MULPOP H -0.07; Cl 0.07;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -458.084464448 3.48D-02 -2.32D-03 5 2 2 0
Virial theorem: -V/T = 1.986244
@ MULPOP H -0.05; Cl 0.05;
-----------------------------------------------------------------------------
@ 5 -458.084624311 6.27D-03 -1.60D-04 5 2 2 0
Virial theorem: -V/T = 1.986247
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 6 -458.084630632 1.36D-03 -6.32D-06 5 2 2 0
Virial theorem: -V/T = 1.986244
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 7 -458.084630896 2.47D-04 -2.64D-07 5 2 2 0
Virial theorem: -V/T = 1.986246
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 8 -458.084630903 4.70D-05 -6.72D-09 5 2 2 0
Virial theorem: -V/T = 1.986246
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 9 -458.084630903 3.02D-06 -2.27D-10 5 2 2 0
Virial theorem: -V/T = 1.986246
@ MULPOP H -0.04; Cl 0.04;
-----------------------------------------------------------------------------
@ 10 -458.084630903 3.78D-07 -8.53D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -458.084630903094 3.78D-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 -104.83713496 -10.67244236 -8.18302903 -1.32693607 -0.70918669
0.14399084 0.32720941 0.46645579 0.64301242 0.69132295
1.13639647 1.49743215 1.58638451 1.97811972 2.19242898
2.35361123 2.91111267 3.60178799 3.86467442 4.38197410
4.38875966 4.47611948 6.30077263 8.82134799 12.97816750
2 B1 -8.09318680 -0.50492683 0.41578087 0.60716331 1.29401849
1.70940687 2.08057146 2.39060501 2.97598277 4.15909336
4.34310844 6.15696239
3 B2 -8.09318680 -0.50492683 0.41578087 0.60716331 1.29401849
1.70940687 2.08057146 2.39060501 2.97598277 4.15909336
4.34310844 6.15696239
4 A2 0.64301242 2.19242898 2.35361123 4.38875966
E(LUMO) : 0.14399084 au (symmetry 1)
- E(HOMO) : -0.50492683 au (symmetry 2)
------------------------------------------
gap : 0.64891767 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.118 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.084630903094
@ Nuclear repulsion: 17.000000000000
@ Electronic energy: -475.084630903094
@ Final gradient norm: 0.000000377588
Date and time (Linux) : Thu Jan 16 08:26:29 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 0.0002 -0.1637 -0.2930 1.4226 1.0438 0.1780 0.5635
2 H :s -0.0008 0.0427 0.0913 -0.6552 -0.3333 -1.1304 1.9652
3 H :s 0.0000 0.0659 0.1206 -0.5783 -0.4895 -4.8400 1.5894
4 H :pz -0.0001 -0.0235 -0.0384 0.0912 0.0781 0.0748 0.0245
5 H :pz -0.0002 -0.0146 -0.0202 0.0109 0.0117 -0.3273 -0.1075
6 H :dxx 0.0000 0.0019 0.0034 -0.0183 -0.0206 -0.0379 -0.0445
7 H :dyy 0.0000 0.0019 0.0034 -0.0183 -0.0206 -0.0379 -0.0445
8 H :dzz -0.0000 -0.0052 -0.0072 0.0081 0.0060 -0.0228 -0.0636
9 Cl :s 1.0001 0.0030 0.0026 -0.0010 -0.0009 0.0061 -0.0197
10 Cl :s 0.0003 -0.9789 0.0640 -0.0220 -0.0140 0.0854 -0.1342
11 Cl :s -0.0003 0.0313 0.0220 0.9367 -0.3723 0.4947 -0.3556
12 Cl :s 0.0000 0.0430 0.0813 -0.1842 -0.1939 -0.6774 -0.0962
13 Cl :s -0.0002 -0.0210 -0.0403 -0.0617 0.0080 7.1905 -2.6949
14 Cl :pz -0.0003 0.0275 0.9747 0.1427 0.1625 0.0804 -0.1497
15 Cl :pz -0.0005 -0.0478 -0.0572 -0.1108 -0.5010 0.1967 -0.8674
16 Cl :pz 0.0003 -0.0028 -0.0160 -0.0303 -0.1001 -0.1376 0.3589
17 Cl :pz 0.0002 0.0179 0.0212 0.0030 -0.0271 -1.3423 2.4434
18 Cl :dxx 0.0002 -0.0006 0.0009 -0.0125 -0.0220 -0.0830 -0.0512
19 Cl :dyy 0.0002 -0.0006 0.0009 -0.0125 -0.0220 -0.0830 -0.0512
20 Cl :dzz 0.0001 0.0015 0.0051 0.0240 0.0303 -0.0830 0.0348
21 Cl :dxx 0.0001 0.0039 0.0100 -0.0247 -0.0525 -0.5766 -0.0478
22 Cl :dyy 0.0001 0.0039 0.0100 -0.0247 -0.0525 -0.5766 -0.0478
23 Cl :dzz 0.0001 0.0038 0.0094 0.0120 0.0030 -0.4358 -0.0925
24 Cl :fxxz -0.0000 0.0025 0.0030 -0.0129 -0.0178 -0.0534 0.0580
25 Cl :fyyz -0.0000 0.0025 0.0030 -0.0129 -0.0178 -0.0534 0.0580
26 Cl :fzzz 0.0000 0.0029 0.0034 -0.0211 -0.0283 -0.0563 0.0711
Orbital 8 9 10 11 12 13 14
1 H :s 0.2762 -0.0000 -0.3679 -1.4529 2.6570 -0.8075 -1.5703
2 H :s 2.6636 0.0000 -2.3956 6.7295 -1.9645 1.3251 2.3696
3 H :s 3.1618 0.0000 -5.7682 1.5398 -3.1234 -2.5196 -3.0899
4 H :pz 0.1369 0.0000 0.2209 -0.3493 -0.1078 -0.0022 0.4218
5 H :pz 0.4894 0.0000 -0.8000 -2.6993 -2.3542 1.2463 -0.4935
6 H :dxx -0.0570 0.0170 -0.1199 -0.0112 0.2112 -0.0778 -0.2717
7 H :dyy -0.0570 -0.0170 -0.1199 -0.0112 0.2112 -0.0778 -0.2717
8 H :dzz 0.0094 0.0000 -0.0472 -0.3108 0.1871 -0.0926 -0.1895
9 Cl :s -0.0231 -0.0000 0.0206 -0.0259 0.0949 0.0223 0.0493
10 Cl :s -0.2635 -0.0000 0.1892 -0.1680 0.8467 0.4638 0.4731
11 Cl :s -0.4053 -0.0000 0.0449 -0.4155 2.3432 1.9203 1.5229
12 Cl :s 0.8795 -0.0000 -1.9810 1.1663 -1.3252 -3.1860 -2.7649
13 Cl :s -9.7033 -0.0000 15.0853 -4.0544 7.1849 11.3288 11.0210
14 Cl :pz 1.2529 0.0000 0.5267 1.4739 2.1640 -2.3518 3.7539
15 Cl :pz 4.5952 0.0000 2.0452 5.5734 7.3043 -7.4637 12.2065
16 Cl :pz -1.5400 -0.0000 -0.8043 -1.9573 -3.0884 3.6282 -5.4953
17 Cl :pz -1.0056 -0.0000 -3.3374 -0.2003 -3.4527 2.1046 -6.1705
18 Cl :dxx 0.1689 -0.0940 -0.2385 0.0635 -0.3914 -0.4961 -0.0522
19 Cl :dyy 0.1689 0.0940 -0.2385 0.0635 -0.3914 -0.4961 -0.0522
20 Cl :dzz 0.2894 0.0000 -0.1672 -0.2120 0.0059 -0.5534 -0.7288
21 Cl :dxx 0.8587 -0.4467 -1.6714 0.3878 -1.0585 -2.4449 -2.1283
22 Cl :dyy 0.8587 0.4467 -1.6714 0.3878 -1.0585 -2.4449 -2.1283
23 Cl :dzz 1.1163 0.0000 -0.9618 -1.2951 -2.6031 -1.7631 -1.6196
24 Cl :fxxz -0.1548 0.0178 -0.1998 -0.0980 -0.1900 0.3842 -0.7646
25 Cl :fyyz -0.1548 -0.0178 -0.1998 -0.0980 -0.1900 0.3842 -0.7646
26 Cl :fzzz -0.1790 -0.0000 -0.2178 0.0538 -0.2270 0.4279 -0.7613
Orbital 15
6 H :dxx -0.0706
7 H :dyy 0.0706
18 Cl :dxx -0.5806
19 Cl :dyy 0.5806
21 Cl :dxx 0.4472
22 Cl :dyy -0.4472
24 Cl :fxxz -0.0243
25 Cl :fyyz 0.0243
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0066 -0.0338 -0.0777 -0.1005 0.3518 -0.0592 0.1350
2 H :px 0.0060 -0.0454 -0.3464 -0.3742 5.8970 0.7305 0.7495
3 H :dxz 0.0042 -0.0122 -0.0560 -0.1106 0.3813 -0.0652 0.3567
4 Cl :px 1.0044 0.0248 -1.0839 0.3518 -2.4723 -4.1515 -0.9653
5 Cl :px 0.0156 -0.9276 -4.3353 1.3075 -8.7045 -13.2189 -3.1667
6 Cl :px -0.0127 -0.0122 1.6339 -0.3205 2.1961 6.3414 1.0070
7 Cl :px -0.0085 -0.0120 3.1547 -0.6052 2.5850 5.6968 1.2260
8 Cl :dxz 0.0013 0.0082 -0.0236 0.0997 0.3781 -0.2119 1.3746
9 Cl :dxz 0.0032 0.0013 -0.0822 0.7105 2.9242 0.5355 -0.6059
10 Cl :fxxx -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553
11 Cl :fxyy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553
12 Cl :fxzz -0.0025 -0.0004 0.2113 -0.0320 -0.1526 0.7549 0.0937
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.5679 -0.1956 0.4734 4.1082
2 H :px 0.0000 -4.9710 -1.5908 -1.0842 3.5786
3 H :dxz 0.0000 -0.3585 -1.7579 -0.7696 2.1014
4 Cl :px -0.0000 2.8381 -0.6463 3.2451 -1.8240
5 Cl :px 0.0000 9.5501 -3.2014 12.9137 -6.9358
6 Cl :px 0.0000 -2.9194 2.3582 -3.6702 -1.3912
7 Cl :px -0.0000 -3.1622 1.5296 -5.0567 2.2969
8 Cl :dxz -0.0000 -0.3376 -0.4173 0.1843 2.9772
9 Cl :dxz 0.0000 -2.5114 -0.3088 -0.3285 1.2868
10 Cl :fxxx -0.2041 -0.3992 0.4749 -0.9608 0.3790
11 Cl :fxyy 0.6124 -0.3992 0.4749 -0.9608 0.3790
12 Cl :fxzz -0.0000 0.8866 0.1133 -1.2203 -0.6676
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0066 -0.0338 -0.0777 -0.1005 0.3518 -0.0592 0.1350
2 H :py 0.0060 -0.0454 -0.3464 -0.3742 5.8970 0.7305 0.7495
3 H :dyz 0.0042 -0.0122 -0.0560 -0.1106 0.3813 -0.0652 0.3567
4 Cl :py 1.0044 0.0248 -1.0839 0.3518 -2.4723 -4.1515 -0.9653
5 Cl :py 0.0156 -0.9276 -4.3353 1.3075 -8.7045 -13.2189 -3.1667
6 Cl :py -0.0127 -0.0122 1.6339 -0.3205 2.1961 6.3414 1.0070
7 Cl :py -0.0085 -0.0120 3.1547 -0.6052 2.5850 5.6968 1.2260
8 Cl :dyz 0.0013 0.0082 -0.0236 0.0997 0.3781 -0.2119 1.3746
9 Cl :dyz 0.0032 0.0013 -0.0822 0.7105 2.9242 0.5355 -0.6059
10 Cl :fxxy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553
11 Cl :fyyy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553
12 Cl :fyzz -0.0025 -0.0004 0.2113 -0.0320 -0.1526 0.7549 0.0937
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.5679 -0.1956 0.4734 4.1082
2 H :py 0.0000 -4.9710 -1.5908 -1.0842 3.5786
3 H :dyz 0.0000 -0.3585 -1.7579 -0.7696 2.1014
4 Cl :py 0.0000 2.8381 -0.6463 3.2451 -1.8240
5 Cl :py 0.0000 9.5501 -3.2014 12.9137 -6.9358
6 Cl :py -0.0000 -2.9194 2.3582 -3.6702 -1.3912
7 Cl :py -0.0000 -3.1622 1.5296 -5.0567 2.2969
8 Cl :dyz 0.0000 -0.3376 -0.4173 0.1843 2.9772
9 Cl :dyz 0.0000 -2.5114 -0.3088 -0.3285 1.2868
10 Cl :fxxy 0.6124 -0.3992 0.4749 -0.9608 0.3790
11 Cl :fyyy -0.2041 -0.3992 0.4749 -0.9608 0.3790
12 Cl :fyzz -0.0000 0.8866 0.1133 -1.2203 -0.6676
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy -0.0340 -0.1412 0.1537 1.9648
2 Cl :dxy 0.1880 -1.1612 -0.0331 -1.0615
3 Cl :dxy 0.8935 0.8943 -0.0391 -0.2369
4 Cl :fxyz -0.0355 -0.0486 1.0908 1.1324
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 08:26:29 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -104.8371
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6724
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1830
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0932
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0932
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 : -458.2933376673917110
Iter. 1: Coupled cluster CC2 energy : -458.2933252640311252
Iter. 2: Coupled cluster CC2 energy : -458.2937433156687916
Iter. 3: Coupled cluster CC2 energy : -458.2937897958683493
Iter. 4: Coupled cluster CC2 energy : -458.2937854322211138
Iter. 5: Coupled cluster CC2 energy : -458.2937854528591970
Iter. 6: Coupled cluster CC2 energy : -458.2937855553105351
Iter. 7: Coupled cluster CC2 energy : -458.2937855458354193
CC2 energy converged to within 0.10D-07 is -458.293785545835
Final 2-norm of the CC vector function: 9.90749219D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0846309031
Total MP2 energy: -458.2933376674
Total CC2 energy: -458.2937855458
+--------------------------------------------+
! 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 0.5764047458 15.6847709997
2 0.6222367139 16.9319222903
3 0.6645350805 18.0829193958
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.717380799988632
@@ 1 2 -457.671548831978271
@@ 1 3 -457.629250465361508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0619 %
Double Excitation Contribution : 3.9381 %
||T1||/||T2|| : 4.9389
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 | | 0.966448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.061364 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.061941 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.048611 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.061941 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.048611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0133 %
Double Excitation Contribution : 1.9867 %
||T1||/||T2|| : 7.0238
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 | | 0.694147 |
| 3 3 | 1 1 | 53 | | -0.694147 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042286 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2738 %
Double Excitation Contribution : 2.7262 %
||T1||/||T2|| : 5.9734
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 | | -0.638960 |
| 2 2 | 1 1 | 43 | | 0.499858 |
| 3 3 | 1 1 | 53 | | 0.499858 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.047902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033022
--------------------------
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 0.5554397298 15.1142838943
2 0.5757661268 15.6673932925
3 0.6023837853 16.3916966240
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.738345815989646
@@ 1 2 -457.718019418997415
@@ 1 3 -457.691401760521558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.2294 % / 0.6381 %
||T1||/||T2|| : 10.6898
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 | | 0.838402 |
| 1 1 | 3 2 | 24 | | 0.214255 |
| 2 2 | 1 1 | 43 | | -0.339743 |
| 3 3 | 1 1 | 53 | | -0.339743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.023534 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.019577 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025020 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.020779 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.019577 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025020 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.020779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3501 %
Double Excitation Contribution (+/-): 0.2021 % / 0.4478 %
||T1||/||T2|| : 12.3638
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 | | 0.389678 |
| 1 1 | 2 2 | 23 | | 0.284684 |
| 2 2 | 1 1 | 43 | | 0.542558 |
| 2 2 | 2 1 | 44 | | 0.253789 |
| 3 3 | 1 1 | 53 | | 0.542558 |
| 3 3 | 2 1 | 54 | | 0.253789 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.019238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.1503 % / 0.4627 %
||T1||/||T2|| : 12.7333
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 | | -0.687340 |
| 3 3 | 1 1 | 53 | | 0.687340 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.030669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015659
*******************************************************************************
--------------------------
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 0.3972906887 10.8108295741
2 0.5228247490 14.2267851193
3 0.6351012443 17.2819839717
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.896494857102937
@@ 2 2 -457.770960796842417
@@ 2 3 -457.658684301505843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3186 %
Double Excitation Contribution : 2.6814 %
||T1||/||T2|| : 6.0244
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 | | 0.973253 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.077440 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.032750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution : 2.3136 %
||T1||/||T2|| : 6.4979
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 | | 0.933509 |
| 1 2 | 3 1 | 23 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.049972 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.037956 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.047629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4643 %
Double Excitation Contribution : 2.5357 %
||T1||/||T2|| : 6.1998
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 | | -0.270092 |
| 1 2 | 3 1 | 23 | | 0.918254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.050327 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.033436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031848
*******************************************************************************
--------------------------
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 0.3845144684 10.4631709326
2 0.4840388947 13.1713683362
3 0.6123213321 16.6621110279
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.909271077485300
@@ 2 2 -457.809746651137402
@@ 2 3 -457.681464213730862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2218 %
Double Excitation Contribution (+/-): 0.2119 % / 0.5663 %
||T1||/||T2|| : 11.2917
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 | | 0.967606 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029465 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.021074 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4342 %
Double Excitation Contribution (+/-): 0.1352 % / 0.4307 %
||T1||/||T2|| : 13.2563
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 | | 0.875084 |
| 1 2 | 3 1 | 23 | | 0.358749 |
| 1 2 | 5 1 | 25 | | 0.213583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.016113 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.021356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2842 %
Double Excitation Contribution (+/-): 0.1808 % / 0.5350 %
||T1||/||T2|| : 11.7770
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 | | -0.424591 |
| 1 2 | 3 1 | 23 | | 0.858920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.017745 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.018264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016921
*******************************************************************************
--------------------------
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 0.3972906887 10.8108295741
2 0.5228247490 14.2267851193
3 0.6351012443 17.2819839717
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.896494857102880
@@ 3 2 -457.770960796842360
@@ 3 3 -457.658684301505787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3186 %
Double Excitation Contribution : 2.6814 %
||T1||/||T2|| : 6.0244
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 | | 0.973253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057733 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.077440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.032750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution : 2.3136 %
||T1||/||T2|| : 6.4979
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 | | 0.933509 |
| 1 3 | 3 1 | 27 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.037956 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.049972 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.047629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4643 %
Double Excitation Contribution : 2.5357 %
||T1||/||T2|| : 6.1998
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 | | -0.270092 |
| 1 3 | 3 1 | 27 | | 0.918254 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.033436 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.050327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031848
*******************************************************************************
--------------------------
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 0.3845144684 10.4631709326
2 0.4840388947 13.1713683362
3 0.6123213321 16.6621110279
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.909271077485300
@@ 3 2 -457.809746651137402
@@ 3 3 -457.681464213730862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2218 %
Double Excitation Contribution (+/-): 0.2119 % / 0.5663 %
||T1||/||T2|| : 11.2917
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 | | 0.967606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028053 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029465 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.021074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4342 %
Double Excitation Contribution (+/-): 0.1352 % / 0.4307 %
||T1||/||T2|| : 13.2563
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 | | 0.875084 |
| 1 3 | 3 1 | 27 | | 0.358749 |
| 1 3 | 5 1 | 29 | | 0.213583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.016113 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.021356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2842 %
Double Excitation Contribution (+/-): 0.1808 % / 0.5350 %
||T1||/||T2|| : 11.7770
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 | | -0.424591 |
| 1 3 | 3 1 | 27 | | 0.858920 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.018264 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.017745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016921
*******************************************************************************
--------------------------
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 0.6222364761 16.9319158193
2 0.6246993484 16.9989339853
3 0.6976165793 18.9831127715
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.671549069782600
@@ 4 2 -457.669086197424804
@@ 4 3 -457.596168966500159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5941 %
Double Excitation Contribution : 2.4059 %
||T1||/||T2|| : 6.3690
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 | | 0.692665 |
| 3 2 | 1 1 | 9 | | 0.692658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044909 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039484 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039484 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7233 %
Double Excitation Contribution : 2.2767 %
||T1||/||T2|| : 6.5516
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 | | -0.688834 |
| 3 2 | 1 1 | 9 | | 0.688835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036652 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036652 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036652 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9454 %
Double Excitation Contribution : 2.0546 %
||T1||/||T2|| : 6.9045
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 | | -0.690485 |
| 3 2 | 2 1 | 10 | | 0.690484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009196 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009196 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010222 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | 60 | 0.005739 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010223 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | 632 | -0.005739 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.008195 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.009208 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.025535 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.008886 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.014079 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.021123 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.010323 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.007045 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.025535 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.007045 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.015383 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021124 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015384 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.025535 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021120 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.007045 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015384 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.008195 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.008886 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.009208 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.014079 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.025535 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.021121 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.010324 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.007045 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.015384 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.008759 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009528 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | 1014 | -0.005744 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.008759 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.009527 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.008759 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.009527 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.011785 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | -0.006282 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007487 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | 0.006099 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.011785 |
| 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | -0.006281 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | 0.005744 |
| 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | 0.006099 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | -0.007487 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | 0.007486 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.008759 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009526 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.011785 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | -0.006281 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007486 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | 0.006099 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | 1259 | -0.005744 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.011784 |
| 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | 0.006282 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | 0.005744 |
| 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | -0.006099 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008826 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.009838 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010578 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014109 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.008285 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.008826 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.008686 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.017604 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008978 |
| 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006853 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.014110 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.013056 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | 2544 | -0.006047 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.009839 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014569 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.011212 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.012759 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | -0.007002 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.006345 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | 2798 | 0.006802 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009977 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007495 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.012760 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.006193 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.009841 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.014109 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.013059 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008827 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.008734 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.013057 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.006865 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.006322 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | 0.006125 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.012759 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.006986 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.008783 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011296 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.012760 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007864 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.009762 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | 3164 | 0.006046 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.009841 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010578 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.014109 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.008285 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.006865 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.008827 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.011212 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.012760 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.006322 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.006986 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.008783 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.008686 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011296 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009977 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | -0.006126 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | 0.007002 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.006345 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007495 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008979 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.008735 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.013058 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.012760 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014571 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.017603 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | 3418 | -0.006802 |
| 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006853 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.006194 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.012760 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.012760 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007865 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.009762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.005733
*******************************************************************************
--------------------------
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 0.6023839728 16.3917017250
2 0.6265260625 17.0486414050
3 0.6629862474 18.0407735034
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.691401573063217
@@ 4 2 -457.667259483305827
@@ 4 3 -457.630799298454122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.1503 % / 0.4627 %
||T1||/||T2|| : 12.7334
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 | | 0.687341 |
| 3 2 | 1 1 | 9 | | 0.687337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016676 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2824 %
Double Excitation Contribution (+/-): 0.1567 % / 0.5608 %
||T1||/||T2|| : 11.7625
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 | | -0.695629 |
| 3 2 | 1 1 | 9 | | 0.695631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021316 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5462 %
Double Excitation Contribution (+/-): 0.1000 % / 0.3539 %
||T1||/||T2|| : 14.8101
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 | | 0.684656 |
| 3 2 | 2 1 | 10 | | 0.684655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004643 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004643 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005122 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002810 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005122 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002810 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004554 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003710 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006299 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.002774 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.002973 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004320 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.003139 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004236 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.011590 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003314 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.003359 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003711 |
| 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | 0.002717 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003680 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.008509 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006708 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004236 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.011590 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003680 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.008509 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003314 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006708 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.002774 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004554 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.002973 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003710 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006299 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004319 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.003139 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.003359 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003711 |
| 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | -0.002717 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.002982 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.002703 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004595 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.004682 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.004946 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.005944 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.004681 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.006060 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.004946 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.005088 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.005675 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.003296 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.002971 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003227 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004249 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003669 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003031 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004703 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003561 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003560 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.002983 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.002703 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.005675 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.002971 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003668 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003031 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004596 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003444 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004703 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005005 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003299 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005341 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.006892 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004048 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003024 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004328 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.004105 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.006784 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003665 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | -0.003312 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.003654 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004930 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004680 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004479 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008186 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003857 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004212 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003301 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.003200 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003299 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004882 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003676 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.002803 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004931 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004479 |
| 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.003175 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.004209 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004330 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.003554 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006348 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003430 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.002711 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002942 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004779 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006261 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003016 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.003264 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003432 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004091 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005201 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.003797 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003765 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | -0.003313 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.003655 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005007 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003299 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005341 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.006892 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004048 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003430 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.002711 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003024 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004328 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003857 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004212 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003016 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.003264 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003432 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004091 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.004105 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005201 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.003175 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004882 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004680 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002942 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003301 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.003200 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003676 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003665 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.004209 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004330 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003554 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.006347 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006261 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008186 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004778 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.006784 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003299 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.002803 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.003797 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199546
Printed all double excitations greater than 0.002695
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 : -458.2937855458354193
Iter. 1: Coupled cluster CCSD energy : -458.3095959385602782
Iter. 2: Coupled cluster CCSD energy : -458.3135319484070465
Iter. 3: Coupled cluster CCSD energy : -458.3135035277488214
Iter. 4: Coupled cluster CCSD energy : -458.3134927823392673
Iter. 5: Coupled cluster CCSD energy : -458.3134916148279103
Iter. 6: Coupled cluster CCSD energy : -458.3134920929568921
Iter. 7: Coupled cluster CCSD energy : -458.3134923264272516
Iter. 8: Coupled cluster CCSD energy : -458.3134922886940785
Iter. 9: Coupled cluster CCSD energy : -458.3134922909461579
CCSD energy converged to within 0.10D-07 is -458.313492290946
Final 2-norm of the CC vector function: 1.84891325D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0846309031
Total RSTAR energy: -458.2937855458
Total CCSD energy: -458.3134922909
+--------------------------------------------+
! 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 0.5687742894 15.4771357176
2 0.6174295828 16.8011136000
3 0.6573629381 17.8877554740
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.744718001547312
@@ 1 2 -457.696062708153988
@@ 1 3 -457.656129352847756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1573 %
Double Excitation Contribution : 5.8427 %
||T1||/||T2|| : 4.0144
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 | | 0.955626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.074060 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.062250 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.062578 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.062250 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.062578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194069
Printed all double excitations greater than 0.048343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9355 %
Double Excitation Contribution : 3.0645 %
||T1||/||T2|| : 5.6242
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 | | 0.690409 |
| 3 3 | 1 1 | 53 | | -0.690409 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052488 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5114 %
Double Excitation Contribution : 4.4886 %
||T1||/||T2|| : 4.6129
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 | | -0.653693 |
| 2 2 | 1 1 | 43 | | 0.479140 |
| 3 3 | 1 1 | 53 | | 0.479140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.042598 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.050179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042372
--------------------------
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 0.5503487045 14.9757500480
2 0.5726295339 15.5820422569
3 0.5993804615 16.3099720256
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.763143586430203
@@ 1 2 -457.740862757045818
@@ 1 3 -457.714111829455305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6936 %
Double Excitation Contribution (+/-): 0.2430 % / 1.0634 %
||T1||/||T2|| : 8.6917
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 | | 0.878621 |
| 1 1 | 3 2 | 24 | | 0.227664 |
| 2 2 | 1 1 | 43 | | -0.273576 |
| 3 3 | 1 1 | 53 | | -0.273576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.029452 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.027852 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.028753 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.027852 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.028753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1864 %
Double Excitation Contribution (+/-): 0.2242 % / 0.5893 %
||T1||/||T2|| : 11.0416
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 | | 0.284875 |
| 1 1 | 2 2 | 23 | | 0.285192 |
| 2 2 | 1 1 | 43 | | 0.577728 |
| 2 2 | 2 1 | 44 | | 0.251048 |
| 3 3 | 1 1 | 53 | | 0.577728 |
| 3 3 | 2 1 | 54 | | 0.251048 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1504 %
Double Excitation Contribution (+/-): 0.1454 % / 0.7042 %
||T1||/||T2|| : 10.8029
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 | | -0.685849 |
| 3 3 | 1 1 | 53 | | 0.685849 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.037008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018435
*******************************************************************************
--------------------------
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 0.3954142741 10.7597697358
2 0.5186342394 14.1127555528
3 0.6294612841 17.1285128480
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.918078016805225
@@ 2 2 -457.794858051543031
@@ 2 3 -457.684031006805412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4651 %
Double Excitation Contribution : 3.5349 %
||T1||/||T2|| : 5.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.967921 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.087182 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.060103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196433
Printed all double excitations greater than 0.037603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5321 %
Double Excitation Contribution : 3.4679 %
||T1||/||T2|| : 5.2760
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 | | 0.926443 |
| 1 2 | 3 1 | 23 | | 0.226536 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.059389 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040847 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.058130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0691 %
Double Excitation Contribution : 3.9309 %
||T1||/||T2|| : 4.9436
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 | | -0.269431 |
| 1 2 | 3 1 | 23 | | 0.909289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.062900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039653
*******************************************************************************
--------------------------
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 0.3828893622 10.4189495448
2 0.4813612729 13.0985065420
3 0.6080694033 16.5464101604
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.930602928742928
@@ 2 2 -457.832131017997483
@@ 2 3 -457.705422887612542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0354 %
Double Excitation Contribution (+/-): 0.2035 % / 0.7611 %
||T1||/||T2|| : 10.1326
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 | | 0.965522 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033204 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.020561 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.030399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2154 %
Double Excitation Contribution (+/-): 0.1352 % / 0.6494 %
||T1||/||T2|| : 11.2452
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 | | 0.873654 |
| 1 2 | 3 1 | 23 | | 0.357485 |
| 1 2 | 5 1 | 25 | | 0.216105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.018025 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9897 %
Double Excitation Contribution (+/-): 0.1825 % / 0.8278 %
||T1||/||T2|| : 9.8985
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 | | -0.422544 |
| 1 2 | 3 1 | 23 | | 0.857950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.021847 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.021166 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.021880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020103
*******************************************************************************
--------------------------
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 0.3954142741 10.7597697358
2 0.5186342394 14.1127555528
3 0.6294612841 17.1285128480
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.918078016805225
@@ 3 2 -457.794858051543031
@@ 3 3 -457.684031006805412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4651 %
Double Excitation Contribution : 3.5349 %
||T1||/||T2|| : 5.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.967921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.060103 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.087182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196433
Printed all double excitations greater than 0.037603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5321 %
Double Excitation Contribution : 3.4679 %
||T1||/||T2|| : 5.2760
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 | | 0.926443 |
| 1 3 | 3 1 | 27 | | 0.226536 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040847 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.059389 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.058130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0691 %
Double Excitation Contribution : 3.9309 %
||T1||/||T2|| : 4.9436
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 | | -0.269431 |
| 1 3 | 3 1 | 27 | | 0.909289 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.062900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039653
*******************************************************************************
--------------------------
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 0.3828893622 10.4189495448
2 0.4813612729 13.0985065420
3 0.6080694033 16.5464101604
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.930602928742928
@@ 3 2 -457.832131017997483
@@ 3 3 -457.705422887612542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0354 %
Double Excitation Contribution (+/-): 0.2035 % / 0.7611 %
||T1||/||T2|| : 10.1326
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 | | 0.965522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.030399 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033204 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.020561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2154 %
Double Excitation Contribution (+/-): 0.1352 % / 0.6494 %
||T1||/||T2|| : 11.2452
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 | | 0.873654 |
| 1 3 | 3 1 | 27 | | 0.357485 |
| 1 3 | 5 1 | 29 | | 0.216105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.018025 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9897 %
Double Excitation Contribution (+/-): 0.1825 % / 0.8278 %
||T1||/||T2|| : 9.8985
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 | | -0.422544 |
| 1 3 | 3 1 | 27 | | 0.857950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.021880 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.021166 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.021847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020103
*******************************************************************************
--------------------------
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 0.6174295415 16.8011124763
2 0.6196834766 16.8624451693
3 0.6899577451 18.7747052914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.696062749448572
@@ 4 2 -457.693808814383885
@@ 4 3 -457.623534545816142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2876 %
Double Excitation Contribution : 3.7124 %
||T1||/||T2|| : 5.0928
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 | | 0.688097 |
| 3 2 | 1 1 | 9 | | 0.688097 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057255 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047370 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047370 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4885 %
Double Excitation Contribution : 3.5115 %
||T1||/||T2|| : 5.2419
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 | | -0.683811 |
| 3 2 | 1 1 | 9 | | 0.683811 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044220 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044220 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044220 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4490 %
Double Excitation Contribution : 3.5510 %
||T1||/||T2|| : 5.2116
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 | | -0.684771 |
| 3 2 | 2 1 | 10 | | 0.684770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009916 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009916 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.009398 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.009398 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.010127 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.011881 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.032042 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.013453 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.019212 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.029722 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.013770 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009743 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.032042 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009743 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.009543 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.018790 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.029722 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018790 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.032042 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.029722 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009743 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018790 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.010127 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.013453 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.011881 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.019212 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.032042 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.029722 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.013770 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.009543 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009743 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.018790 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.013576 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014644 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.013576 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.014644 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.013576 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.014644 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015057 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007543 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015057 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | -0.007543 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | 0.007543 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.013576 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014644 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015057 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007543 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015057 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007693 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011591 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.011257 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.016983 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.021406 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.011713 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007693 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.011591 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.009840 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.020654 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008527 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.021406 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.023094 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.011257 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022624 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.016816 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018399 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.007704 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010748 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007946 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018399 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.011257 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.021406 |
| 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007693 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.023094 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011591 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.013843 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.011881 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.023094 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.009227 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.009540 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.009385 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018399 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.007787 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009257 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011138 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018399 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008534 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010946 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.011257 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.016983 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.021406 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.011713 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.009540 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.011591 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.016816 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018399 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.009385 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.007787 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009257 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.009840 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011138 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010748 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007693 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.007704 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007946 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008527 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.013843 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.011881 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.023094 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009227 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018399 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022624 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.020654 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018399 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018399 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008534 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.007538
*******************************************************************************
--------------------------
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 0.5993802247 16.3099655812
2 0.6209587401 16.8971468564
3 0.6589604290 17.9312254132
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.714112066279881
@@ 4 2 -457.692533550810595
@@ 4 3 -457.654531861926557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1504 %
Double Excitation Contribution (+/-): 0.1454 % / 0.7042 %
||T1||/||T2|| : 10.8030
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 | | 0.685847 |
| 3 2 | 1 1 | 9 | | 0.685847 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020373 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9301 %
Double Excitation Contribution (+/-): 0.1592 % / 0.9108 %
||T1||/||T2|| : 9.6159
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 | | -0.694742 |
| 3 2 | 1 1 | 9 | | 0.694742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027038 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2859 %
Double Excitation Contribution (+/-): 0.1052 % / 0.6089 %
||T1||/||T2|| : 11.7915
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 | | 0.683896 |
| 3 2 | 2 1 | 10 | | 0.683896 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005081 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005081 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005441 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003516 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005441 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003516 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006071 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.004098 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006880 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003877 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004385 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003717 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004399 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004072 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004115 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.015763 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004787 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004161 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003680 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004309 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.013434 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008619 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004115 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.015763 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004309 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.013434 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004787 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008619 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003877 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006071 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004385 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.004098 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003717 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006880 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004399 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004072 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004161 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003680 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.003465 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004656 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.007565 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.007607 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006116 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.007565 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.003616 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.006725 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.007607 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.004871 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.007539 |
| 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003389 |
| 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003442 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004412 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004021 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003739 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005112 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003565 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003565 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.003465 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.007539 |
| 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003389 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004021 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003739 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004656 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003564 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005112 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005843 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004558 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | 0.003614 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005732 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011042 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.005866 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003887 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.005979 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.004895 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007665 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004059 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005842 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.003630 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.006907 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012466 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005409 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005784 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003508 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.004084 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003696 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005413 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004037 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003498 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005842 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.006907 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006509 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004564 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.006201 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004470 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.011857 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004687 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.004830 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005162 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003559 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009247 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.003819 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003496 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004667 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005502 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004459 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003957 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004059 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005843 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004558 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | 0.003614 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005732 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011042 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.005866 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.004830 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.005979 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005409 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005784 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.003819 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003496 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004667 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.004895 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005502 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005413 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003887 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.003630 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003508 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.004084 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004037 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006509 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004564 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.006201 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004470 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.011857 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004687 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003559 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009247 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012466 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005162 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007665 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003696 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003498 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004459 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003380
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 : -458.3134922909461579
Iter. 1: Coupled cluster CC3 energy : -458.3203573505500117
Iter. 2: Coupled cluster CC3 energy : -458.3207607525633875
Iter. 3: Coupled cluster CC3 energy : -458.3208311104950212
Iter. 4: Coupled cluster CC3 energy : -458.3208328029335235
Iter. 5: Coupled cluster CC3 energy : -458.3208322080643029
Iter. 6: Coupled cluster CC3 energy : -458.3208323735153726
Iter. 7: Coupled cluster CC3 energy : -458.3208323927319157
Iter. 8: Coupled cluster CC3 energy : -458.3208323908164630
CC3 energy converged to within 0.10D-07 is -458.320832390816
Final 2-norm of the CC vector function: 2.59536907D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.0846309031
Total RSTAR energy: -458.3134922909
Total CC3 energy: -458.3208323908
+--------------------------------------------+
! 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= 0.657363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5658871811 15.3985735048
2 0.6155553091 16.7501120188
3 0.6551075813 17.8263840935
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.754945209703124
@@ 1 2 -457.705277081700103
@@ 1 3 -457.665724809521635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8213 %
Double Excitation Contribution : 7.1787 %
||T1||/||T2|| : 3.5958
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 | | 0.948995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083103 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072829 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070278 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072829 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4824 %
Double Excitation Contribution : 3.5176 %
||T1||/||T2|| : 5.2372
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 | | 0.689110 |
| 3 3 | 1 1 | 53 | | -0.689110 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056659 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7488 %
Double Excitation Contribution : 5.2512 %
||T1||/||T2|| : 4.2477
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 | | -0.642741 |
| 2 2 | 1 1 | 43 | | 0.484969 |
| 3 3 | 1 1 | 53 | | 0.484969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046134 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.058004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.194678
Printed all double excitations greater than 0.045831
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= 0.655108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565888 15.398593
2 0.615557 16.750150
3 0.655109 17.826417
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 -457.665723616341381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8213 %
Double Excitation Contribution : 7.1787 %
||T1||/||T2|| : 3.5958
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 | | 0.948995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.083103 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072829 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070278 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072829 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4824 %
Double Excitation Contribution : 3.5176 %
||T1||/||T2|| : 5.2372
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 | | 0.689110 |
| 3 3 | 1 1 | 53 | | -0.689110 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056659 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7488 %
Double Excitation Contribution : 5.2512 %
||T1||/||T2|| : 4.2477
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 | | -0.642741 |
| 2 2 | 1 1 | 43 | | 0.484969 |
| 3 3 | 1 1 | 53 | | 0.484969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046134 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.058004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.194678
Printed all double excitations greater than 0.045831
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= 0.615557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565933 15.399816
2 0.615603 16.751402
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.705229663110117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8436 %
Double Excitation Contribution : 7.1564 %
||T1||/||T2|| : 3.6019
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 | | 0.949113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.082961 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072618 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070158 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072618 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192711
Printed all double excitations greater than 0.053503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4888 %
Double Excitation Contribution : 3.5112 %
||T1||/||T2|| : 5.2421
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 | | 0.689134 |
| 3 3 | 1 1 | 53 | | -0.689134 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056590 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037477
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.565933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.565988 15.401311
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.754844612348847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8697 %
Double Excitation Contribution : 7.1303 %
||T1||/||T2|| : 3.6090
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 | | 0.949249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.082797 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072382 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.070019 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072382 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.070019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192738
Printed all double excitations greater than 0.053405
--------------------------
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= 0.599380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5486353264 14.9291266566
2 0.5717554448 15.5582570816
3 0.5980689577 16.2742841934
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.772197064459817
@@ 1 2 -457.749076946053094
@@ 1 3 -457.722763433067655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3659 %
Double Excitation Contribution (+/-): 0.3060 % / 1.3282 %
||T1||/||T2|| : 7.7585
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 | | 0.887370 |
| 1 1 | 3 2 | 24 | | 0.226781 |
| 2 2 | 1 1 | 43 | | -0.255953 |
| 3 3 | 1 1 | 53 | | -0.255953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.033520 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.033036 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.032614 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.033036 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.032614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.2632 % / 0.6621 %
||T1||/||T2|| : 10.3474
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 | | 0.264849 |
| 1 1 | 2 2 | 23 | | 0.279062 |
| 2 2 | 1 1 | 43 | | 0.587088 |
| 2 2 | 2 1 | 44 | | 0.245018 |
| 3 3 | 1 1 | 53 | | 0.587088 |
| 3 3 | 2 1 | 54 | | 0.245018 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0222 %
Double Excitation Contribution (+/-): 0.1673 % / 0.8105 %
||T1||/||T2|| : 10.0633
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 | | -0.686410 |
| 3 3 | 1 1 | 53 | | 0.686410 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019777
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= 0.598069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548634 14.929088
2 0.571755 15.558255
3 0.598069 16.274287
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 -457.722763347876594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3658 %
Double Excitation Contribution (+/-): 0.3060 % / 1.3282 %
||T1||/||T2|| : 7.7585
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 | | 0.887377 |
| 1 1 | 3 2 | 24 | | 0.226784 |
| 2 2 | 1 1 | 43 | | -0.255938 |
| 3 3 | 1 1 | 53 | | -0.255938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.033520 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.033037 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.032615 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.033037 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.032615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.2632 % / 0.6621 %
||T1||/||T2|| : 10.3475
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 | | 0.264825 |
| 1 1 | 2 2 | 23 | | 0.279061 |
| 2 2 | 1 1 | 43 | | 0.587095 |
| 2 2 | 2 1 | 44 | | 0.245017 |
| 3 3 | 1 1 | 53 | | 0.587095 |
| 3 3 | 2 1 | 54 | | 0.245017 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0222 %
Double Excitation Contribution (+/-): 0.1673 % / 0.8105 %
||T1||/||T2|| : 10.0633
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 | | -0.686410 |
| 3 3 | 1 1 | 53 | | 0.686410 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019777
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= 0.571755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548654 14.929635
2 0.571759 15.558367
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.749072910536768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3690 %
Double Excitation Contribution (+/-): 0.3053 % / 1.3257 %
||T1||/||T2|| : 7.7661
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 | | 0.887351 |
| 1 1 | 3 2 | 24 | | 0.226738 |
| 2 2 | 1 1 | 43 | | -0.256046 |
| 3 3 | 1 1 | 53 | | -0.256046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.033484 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032979 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.032583 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032979 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.032583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.025542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0749 %
Double Excitation Contribution (+/-): 0.2632 % / 0.6619 %
||T1||/||T2|| : 10.3486
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 | | 0.264982 |
| 1 1 | 2 2 | 23 | | 0.279064 |
| 2 2 | 1 1 | 43 | | 0.587057 |
| 2 2 | 2 1 | 44 | | 0.245018 |
| 3 3 | 1 1 | 53 | | 0.587057 |
| 3 3 | 2 1 | 54 | | 0.245018 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.027916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019237
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548673 14.930153
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.772159339297502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3719 %
Double Excitation Contribution (+/-): 0.3046 % / 1.3235 %
||T1||/||T2|| : 7.7731
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 | | 0.887380 |
| 1 1 | 3 2 | 24 | | 0.226736 |
| 2 2 | 1 1 | 43 | | -0.256025 |
| 3 3 | 1 1 | 53 | | -0.256025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.033451 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032927 |
| 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.032553 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032927 |
| 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.032553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025520
*******************************************************************************
--------------------------
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= 0.629461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3933066342 10.7024179346
2 0.5169737099 14.0675702469
3 0.6277239264 17.0812369377
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.927525756649800
@@ 2 2 -457.803858680904739
@@ 2 3 -457.693108464465354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8393 %
Double Excitation Contribution : 4.1607 %
||T1||/||T2|| : 4.7994
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 | | 0.964896 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.097008 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0890 %
Double Excitation Contribution : 3.9110 %
||T1||/||T2|| : 4.9567
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 | | 0.925698 |
| 1 2 | 3 1 | 23 | | 0.223185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065934 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046657 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.063306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5019 %
Double Excitation Contribution : 4.4981 %
||T1||/||T2|| : 4.6078
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 | | -0.264030 |
| 1 2 | 3 1 | 23 | | 0.907747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.068418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042418
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= 0.627724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393307 10.702437
2 0.516975 14.067606
3 0.627725 17.081265
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.693107431700469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8393 %
Double Excitation Contribution : 4.1607 %
||T1||/||T2|| : 4.7994
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 | | 0.964896 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.097008 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0890 %
Double Excitation Contribution : 3.9110 %
||T1||/||T2|| : 4.9567
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 | | 0.925699 |
| 1 2 | 3 1 | 23 | | 0.223184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065934 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046657 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.063306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5019 %
Double Excitation Contribution : 4.4981 %
||T1||/||T2|| : 4.6078
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 | | -0.264027 |
| 1 2 | 3 1 | 23 | | 0.907748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.068418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042418
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= 0.516975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393406 10.705135
2 0.517087 14.070644
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= 0.517087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393406 10.705134
2 0.517087 14.070642
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 -457.803745813219450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8681 %
Double Excitation Contribution : 4.1319 %
||T1||/||T2|| : 4.8169
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 | | 0.965051 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096511 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1062 %
Double Excitation Contribution : 3.8938 %
||T1||/||T2|| : 4.9681
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 | | 0.925811 |
| 1 2 | 3 1 | 23 | | 0.223150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065665 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.046405 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.063090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039466
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393514 10.708050
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393514 10.708048
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 -457.927318841015676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8967 %
Double Excitation Contribution : 4.1033 %
||T1||/||T2|| : 4.8343
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 | | 0.965202 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096023 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040513
*******************************************************************************
--------------------------
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= 0.608069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3812784639 10.3751147726
2 0.4804960799 13.0749634414
3 0.6067612572 16.5108136939
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.939553926901453
@@ 2 2 -457.840336310922339
@@ 2 3 -457.714071133597088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.2493 % / 0.8948 %
||T1||/||T2|| : 9.2952
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 | | 0.965134 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037072 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024344 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1557 % / 0.7318 %
||T1||/||T2|| : 10.5673
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 | | 0.875670 |
| 1 2 | 3 1 | 23 | | 0.354481 |
| 1 2 | 5 1 | 25 | | 0.214407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020441 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8195 %
Double Excitation Contribution (+/-): 0.2198 % / 0.9607 %
||T1||/||T2|| : 9.1495
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 | | -0.418769 |
| 1 2 | 3 1 | 23 | | 0.859042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.023724 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023542 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021730
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= 0.606761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381278 10.375097
2 0.480496 13.074968
3 0.606761 16.510803
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 -457.714071518293110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.2493 % / 0.8948 %
||T1||/||T2|| : 9.2952
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 | | 0.965134 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037072 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024344 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1557 % / 0.7318 %
||T1||/||T2|| : 10.5673
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 | | 0.875671 |
| 1 2 | 3 1 | 23 | | 0.354480 |
| 1 2 | 5 1 | 25 | | 0.214407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020441 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8195 %
Double Excitation Contribution (+/-): 0.2198 % / 0.9607 %
||T1||/||T2|| : 9.1495
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 | | -0.418765 |
| 1 2 | 3 1 | 23 | | 0.859043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.023724 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023542 |
| 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.024263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021730
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= 0.480496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381373 10.377694
2 0.480597 13.077718
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= 0.480597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381373 10.377695
2 0.480597 13.077717
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -457.840235109780167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8650 %
Double Excitation Contribution (+/-): 0.2470 % / 0.8880 %
||T1||/||T2|| : 9.3331
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 | | 0.965195 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.036850 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024120 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1166 %
Double Excitation Contribution (+/-): 0.1548 % / 0.7286 %
||T1||/||T2|| : 10.5926
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 | | 0.875730 |
| 1 2 | 3 1 | 23 | | 0.354455 |
| 1 2 | 5 1 | 25 | | 0.214364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020345 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018798
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381447 10.379690
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -457.939385786777166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.2453 % / 0.8835 %
||T1||/||T2|| : 9.3589
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 | | 0.965240 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.036709 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.023983 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
*******************************************************************************
--------------------------
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= 0.629461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3933066342 10.7024179346
2 0.5169737099 14.0675702469
3 0.6277239264 17.0812369377
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.927525756649800
@@ 3 2 -457.803858680904739
@@ 3 3 -457.693108464465354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8393 %
Double Excitation Contribution : 4.1607 %
||T1||/||T2|| : 4.7994
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 | | 0.964896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069781 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.097008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0890 %
Double Excitation Contribution : 3.9110 %
||T1||/||T2|| : 4.9567
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 | | 0.925698 |
| 1 3 | 3 1 | 27 | | 0.223185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046657 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065934 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.063306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5019 %
Double Excitation Contribution : 4.4981 %
||T1||/||T2|| : 4.6078
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 | | -0.264030 |
| 1 3 | 3 1 | 27 | | 0.907747 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.068418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042418
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= 0.627724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393307 10.702437
2 0.516975 14.067606
3 0.627725 17.081265
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.693107431700469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8393 %
Double Excitation Contribution : 4.1607 %
||T1||/||T2|| : 4.7994
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 | | 0.964896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069781 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.097008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0890 %
Double Excitation Contribution : 3.9110 %
||T1||/||T2|| : 4.9567
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 | | 0.925699 |
| 1 3 | 3 1 | 27 | | 0.223184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046657 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065934 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.063306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5019 %
Double Excitation Contribution : 4.4981 %
||T1||/||T2|| : 4.6078
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 | | -0.264027 |
| 1 3 | 3 1 | 27 | | 0.907748 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.068418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042418
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= 0.516975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393406 10.705135
2 0.517087 14.070644
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= 0.517087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393406 10.705134
2 0.517087 14.070642
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 -457.803745813219450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8681 %
Double Excitation Contribution : 4.1319 %
||T1||/||T2|| : 4.8169
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 | | 0.965051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069292 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1062 %
Double Excitation Contribution : 3.8938 %
||T1||/||T2|| : 4.9681
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 | | 0.925811 |
| 1 3 | 3 1 | 27 | | 0.223150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.046405 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065665 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.063090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039466
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393514 10.708050
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393514 10.708048
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 -457.927318841015676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8967 %
Double Excitation Contribution : 4.1033 %
||T1||/||T2|| : 4.8343
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 | | 0.965202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068806 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040513
*******************************************************************************
--------------------------
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= 0.608069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3812784639 10.3751147726
2 0.4804960799 13.0749634414
3 0.6067612572 16.5108136939
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.939553926901453
@@ 3 2 -457.840336310922339
@@ 3 3 -457.714071133597088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.2493 % / 0.8948 %
||T1||/||T2|| : 9.2952
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 | | 0.965134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035183 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037072 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1557 % / 0.7318 %
||T1||/||T2|| : 10.5673
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 | | 0.875670 |
| 1 3 | 3 1 | 27 | | 0.354481 |
| 1 3 | 5 1 | 29 | | 0.214407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020441 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8195 %
Double Excitation Contribution (+/-): 0.2198 % / 0.9607 %
||T1||/||T2|| : 9.1495
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 | | -0.418769 |
| 1 3 | 3 1 | 27 | | 0.859042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024263 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023542 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.023724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021730
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= 0.606761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381278 10.375097
2 0.480496 13.074968
3 0.606761 16.510803
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 -457.714071518293110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.2493 % / 0.8948 %
||T1||/||T2|| : 9.2952
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 | | 0.965134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035183 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037072 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.1557 % / 0.7318 %
||T1||/||T2|| : 10.5673
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 | | 0.875671 |
| 1 3 | 3 1 | 27 | | 0.354480 |
| 1 3 | 5 1 | 29 | | 0.214407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020441 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8195 %
Double Excitation Contribution (+/-): 0.2198 % / 0.9607 %
||T1||/||T2|| : 9.1495
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 | | -0.418765 |
| 1 3 | 3 1 | 27 | | 0.859043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.024263 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023542 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.023724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021730
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= 0.480496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381373 10.377694
2 0.480597 13.077718
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= 0.480597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381373 10.377695
2 0.480597 13.077717
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -457.840235109780167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8650 %
Double Excitation Contribution (+/-): 0.2470 % / 0.8880 %
||T1||/||T2|| : 9.3331
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 | | 0.965195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034911 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.036850 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1166 %
Double Excitation Contribution (+/-): 0.1548 % / 0.7286 %
||T1||/||T2|| : 10.5926
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 | | 0.875730 |
| 1 3 | 3 1 | 27 | | 0.354455 |
| 1 3 | 5 1 | 29 | | 0.214364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020345 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018798
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381447 10.379690
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -457.939385786777166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.2453 % / 0.8835 %
||T1||/||T2|| : 9.3589
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 | | 0.965240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034746 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.036709 |
| 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.023983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
*******************************************************************************
--------------------------
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= 0.689958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6155194252 16.7491355690
2 0.6179362263 16.8149000698
3 0.6892335606 18.7549992285
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.705312965573853
@@ 4 2 -457.702896164562958
@@ 4 3 -457.631598830194264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7105 %
Double Excitation Contribution : 4.2895 %
||T1||/||T2|| : 4.7237
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 | | 0.686349 |
| 3 2 | 1 1 | 9 | | 0.686349 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060682 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052292 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052292 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9588 %
Double Excitation Contribution : 4.0412 %
||T1||/||T2|| : 4.8729
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 | | -0.682448 |
| 3 2 | 1 1 | 9 | | 0.682448 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049269 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049269 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049269 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1242 %
Double Excitation Contribution : 3.8758 %
||T1||/||T2|| : 4.9801
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 | | -0.684104 |
| 3 2 | 2 1 | 10 | | 0.684104 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010064 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010064 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.009670 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.009670 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.010761 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.012487 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033480 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.014667 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.020774 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031480 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.014326 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009899 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033480 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009899 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.009992 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019086 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031480 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019086 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033480 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031480 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009899 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019086 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.010761 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.014667 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.012487 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.020774 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033480 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031480 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.014326 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.009992 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009899 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019086 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.015195 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015707 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.015195 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015707 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.015195 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015707 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015636 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015636 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.015195 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015707 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015636 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015636 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011741 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012426 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017635 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022421 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.012274 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.011741 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010328 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021695 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008669 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022421 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024567 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012426 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024059 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017464 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018500 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.007905 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.011046 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.008117 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018500 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012426 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022421 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024567 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011741 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015171 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.012611 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024567 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.009681 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.009990 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.009496 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018500 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008280 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009759 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011689 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018500 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008668 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011217 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012426 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017635 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022421 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.012274 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.009990 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.011741 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017464 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018500 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.009496 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008280 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009759 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010328 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011689 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.011046 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.007905 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.008117 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008669 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015171 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.012611 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024567 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009681 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018500 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024059 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021695 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018500 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018500 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008668 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196086
Printed all double excitations greater than 0.007875
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= 0.689234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615520 16.749152
2 0.617937 16.814913
3 0.689234 18.755014
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 -457.631598275887370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7105 %
Double Excitation Contribution : 4.2895 %
||T1||/||T2|| : 4.7237
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 | | 0.686349 |
| 3 2 | 1 1 | 9 | | 0.686349 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060682 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052292 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052292 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9588 %
Double Excitation Contribution : 4.0412 %
||T1||/||T2|| : 4.8729
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 | | -0.682448 |
| 3 2 | 1 1 | 9 | | 0.682448 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049269 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049269 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049269 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1242 %
Double Excitation Contribution : 3.8758 %
||T1||/||T2|| : 4.9801
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 | | -0.684104 |
| 3 2 | 2 1 | 10 | | 0.684104 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.010064 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.010064 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.009670 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.009670 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.010761 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.012487 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033480 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.014667 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.020774 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031480 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.014326 |
| 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009899 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033480 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009899 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.009992 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | 0.019086 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031480 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019086 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033480 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031480 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009899 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019086 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.010761 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.014667 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.012487 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.020774 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033480 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031480 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.014326 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.009992 |
| 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009899 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | 0.019086 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.015195 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.015707 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | 0.015195 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.015707 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | 0.015195 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.015707 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015636 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015636 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.015195 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.015707 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015636 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015636 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011741 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.012426 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017635 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022421 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.012274 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | 0.011741 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010328 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021695 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008669 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022421 |
| 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024567 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.012426 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.024059 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017464 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.018500 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.007905 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.011046 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.008117 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.018500 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.012426 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022421 |
| 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024567 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011741 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.015171 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.012611 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024567 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | 0.009681 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | -0.009990 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.009496 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.018500 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008280 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009759 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011689 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.018500 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008668 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011217 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.012426 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017635 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022421 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.012274 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | 0.009990 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | 0.011741 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017464 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.018500 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.009496 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008280 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009759 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010328 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011689 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.011046 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.007905 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.008117 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008669 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.015171 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.012611 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024567 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.009681 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.018500 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.024059 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021695 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.018500 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.018500 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008668 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196086
Printed all double excitations greater than 0.007875
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= 0.617937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615598 16.751283
2 0.618001 16.816657
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.702831604071548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7269 %
Double Excitation Contribution : 4.2731 %
||T1||/||T2|| : 4.7331
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 | | 0.686410 |
| 3 2 | 1 1 | 9 | | 0.686410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060569 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052148 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052148 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9721 %
Double Excitation Contribution : 4.0279 %
||T1||/||T2|| : 4.8813
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 | | -0.682499 |
| 3 2 | 1 1 | 9 | | 0.682499 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049138 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049138 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049138 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040139
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615600 16.751336
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 -457.705232117901232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7269 %
Double Excitation Contribution : 4.2731 %
||T1||/||T2|| : 4.7331
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 | | 0.686410 |
| 3 2 | 1 1 | 9 | | 0.686410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060569 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052148 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052148 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041343
*******************************************************************************
--------------------------
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= 0.658960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5980188318 16.2729201969
2 0.6194398487 16.8558157169
3 0.6587544886 17.9256214897
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.722813559014867
@@ 4 2 -457.701392542154849
@@ 4 3 -457.662077902202157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0195 %
Double Excitation Contribution (+/-): 0.1677 % / 0.8128 %
||T1||/||T2|| : 10.0492
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 | | 0.686399 |
| 3 2 | 1 1 | 9 | | 0.686399 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022875 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7425 %
Double Excitation Contribution (+/-): 0.1894 % / 1.0681 %
||T1||/||T2|| : 8.8613
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 | | -0.694465 |
| 3 2 | 1 1 | 9 | | 0.694465 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028924 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2149 %
Double Excitation Contribution (+/-): 0.1169 % / 0.6681 %
||T1||/||T2|| : 11.2419
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 | | 0.684841 |
| 3 2 | 2 1 | 10 | | 0.684841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005194 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005194 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005580 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003548 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005580 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003548 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006325 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.004392 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007209 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004297 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004723 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004144 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004740 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004185 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004255 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016498 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004878 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004359 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003803 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004526 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014257 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008762 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004255 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016498 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004526 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014257 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004878 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008762 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004297 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006325 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004723 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.004392 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004144 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007209 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004740 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004185 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004359 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003803 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.003692 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004771 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.008596 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.008228 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006880 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.008596 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.004153 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.007449 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.008228 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.005180 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.007887 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004579 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004084 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003796 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005202 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003653 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003653 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.003692 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.007887 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004084 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003796 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004771 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003674 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005202 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.006419 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004508 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | 0.003802 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.006008 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011633 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006147 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003988 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006073 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005148 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008086 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | -0.003636 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004526 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.006455 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004106 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007656 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013420 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005684 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005844 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003578 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.004176 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003759 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005566 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004120 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.006455 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007656 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007116 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004988 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.006571 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004804 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012656 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004932 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.005039 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005460 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003678 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009316 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004072 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003693 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004916 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005743 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004526 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004072 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | -0.003636 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004526 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.006419 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004508 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | 0.003802 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.006008 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011633 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006147 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.005039 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006073 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005684 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005844 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004072 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003693 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004916 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005148 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005743 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005566 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003988 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004106 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003578 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.004176 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004120 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007116 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004988 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.006571 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004804 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012656 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004932 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003678 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009316 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013420 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005460 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008086 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003759 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004526 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.003544
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= 0.658754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598019 16.272920
2 0.619440 16.855816
3 0.658755 17.925623
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 -457.662077839282688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0195 %
Double Excitation Contribution (+/-): 0.1677 % / 0.8128 %
||T1||/||T2|| : 10.0492
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 | | 0.686399 |
| 3 2 | 1 1 | 9 | | 0.686399 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022875 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7425 %
Double Excitation Contribution (+/-): 0.1894 % / 1.0681 %
||T1||/||T2|| : 8.8613
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 | | -0.694465 |
| 3 2 | 1 1 | 9 | | 0.694465 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028924 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2149 %
Double Excitation Contribution (+/-): 0.1169 % / 0.6681 %
||T1||/||T2|| : 11.2419
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 | | 0.684841 |
| 3 2 | 2 1 | 10 | | 0.684841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005194 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005194 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005580 |
| 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003548 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005580 |
| 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003548 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006325 |
| 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.004392 |
| 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007209 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004297 |
| 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004723 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004144 |
| 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004740 |
| 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004185 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004255 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016498 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004878 |
| 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004359 |
| 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003803 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004526 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014257 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008762 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004255 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016498 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004526 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014257 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004878 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008762 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004297 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006325 |
| 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004723 |
| 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.004392 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004144 |
| 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007209 |
| 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004740 |
| 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004185 |
| 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004359 |
| 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003803 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.003692 |
| 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004771 |
| 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.008596 |
| 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | 0.008228 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006880 |
| 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.008596 |
| 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.004153 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | 0.007449 |
| 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | 0.008228 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | -0.005180 |
| 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | 0.007887 |
| 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004579 |
| 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004084 |
| 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003796 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005202 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003653 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003653 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.003692 |
| 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | 0.007887 |
| 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004084 |
| 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003796 |
| 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004771 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003674 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005202 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.006419 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004508 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | 0.003802 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.006008 |
| 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011633 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006147 |
| 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003988 |
| 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006073 |
| 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | -0.005148 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.008086 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | -0.003636 |
| 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004526 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.006455 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004106 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007656 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013420 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.005684 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005844 |
| 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003578 |
| 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | -0.004176 |
| 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003759 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005566 |
| 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.004120 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.006455 |
| 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007656 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007116 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004988 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.006571 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004804 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012656 |
| 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004932 |
| 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.005039 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005460 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | -0.003678 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009316 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004072 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003693 |
| 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004916 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.005743 |
| 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | -0.004526 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004072 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | -0.003636 |
| 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004526 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.006419 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004508 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | 0.003802 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.006008 |
| 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011633 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006147 |
| 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.005039 |
| 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006073 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.005684 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005844 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004072 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003693 |
| 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004916 |
| 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | -0.005148 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.005743 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005566 |
| 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003988 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004106 |
| 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003578 |
| 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | -0.004176 |
| 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.004120 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007116 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004988 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.006571 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004804 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012656 |
| 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004932 |
| 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | -0.003678 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009316 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013420 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005460 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.008086 |
| 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003759 |
| 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | -0.004526 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.003544
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= 0.619440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598052 16.273834
2 0.619481 16.856945
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.701351035436517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0212 %
Double Excitation Contribution (+/-): 0.1674 % / 0.8114 %
||T1||/||T2|| : 10.0579
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 | | 0.686407 |
| 3 2 | 1 1 | 9 | | 0.686407 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022844 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7452 %
Double Excitation Contribution (+/-): 0.1890 % / 1.0658 %
||T1||/||T2|| : 8.8708
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 | | -0.694476 |
| 3 2 | 1 1 | 9 | | 0.694476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028893 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022404
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598054 16.273871
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.722778617804067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0212 %
Double Excitation Contribution (+/-): 0.1674 % / 0.8114 %
||T1||/||T2|| : 10.0579
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 | | 0.686407 |
| 3 2 | 1 1 | 9 | | 0.686407 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022844 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019787
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.0846309031
Total MP2 energy: -458.2933376674
Total CC2 energy: -458.2937855458
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5764047 | 15.68477 | 126506.218 | 96.06 |
| ^1A1 | 2 | 0.6222367 | 16.93192 | 136565.172 | 98.01 |
| ^1A1 | 3 | 0.6645351 | 18.08292 | 145848.590 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5554397 | 15.11428 | 121904.929 | 99.13 |
| ^3A1 | 2 | 0.5757661 | 15.66739 | 126366.057 | 99.35 |
| ^3A1 | 3 | 0.6023838 | 16.39170 | 132207.958 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3972907 | 10.81083 | 87195.227 | 97.32 |
| ^1B1 | 2 | 0.5228247 | 14.22679 | 114746.768 | 97.69 |
| ^1B1 | 3 | 0.6351012 | 17.28198 | 139388.610 | 97.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3845145 | 10.46317 | 84391.170 | 99.22 |
| ^3B1 | 2 | 0.4840389 | 13.17137 | 106234.257 | 99.43 |
| ^3B1 | 3 | 0.6123213 | 16.66211 | 134388.997 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3972907 | 10.81083 | 87195.227 | 97.32 |
| ^1B2 | 2 | 0.5228247 | 14.22679 | 114746.768 | 97.69 |
| ^1B2 | 3 | 0.6351012 | 17.28198 | 139388.610 | 97.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3845145 | 10.46317 | 84391.170 | 99.22 |
| ^3B2 | 2 | 0.4840389 | 13.17137 | 106234.257 | 99.43 |
| ^3B2 | 3 | 0.6123213 | 16.66211 | 134388.997 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6222365 | 16.93192 | 136565.120 | 97.59 |
| ^1A2 | 2 | 0.6246993 | 16.99893 | 137105.658 | 97.72 |
| ^1A2 | 3 | 0.6976166 | 18.98311 | 153109.140 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6023840 | 16.39170 | 132207.999 | 99.39 |
| ^3A2 | 2 | 0.6265261 | 17.04864 | 137506.575 | 99.28 |
| ^3A2 | 3 | 0.6629862 | 18.04077 | 145508.661 | 99.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.7173808000
2 ^1A1 -457.6715488320
3 ^1A1 -457.6292504654
1 ^3A1 -457.7383458160
2 ^3A1 -457.7180194190
3 ^3A1 -457.6914017605
1 ^1B1 -457.8964948571
2 ^1B1 -457.7709607968
3 ^1B1 -457.6586843015
1 ^3B1 -457.9092710775
2 ^3B1 -457.8097466511
3 ^3B1 -457.6814642137
1 ^1B2 -457.8964948571
2 ^1B2 -457.7709607968
3 ^1B2 -457.6586843015
1 ^3B2 -457.9092710775
2 ^3B2 -457.8097466511
3 ^3B2 -457.6814642137
1 ^1A2 -457.6715490698
2 ^1A2 -457.6690861974
3 ^1A2 -457.5961689665
1 ^3A2 -457.6914015731
2 ^3A2 -457.6672594833
3 ^3A2 -457.6307992985
Total SCF energy: -458.0846309031
Total RSTAR energy: -458.2937855458
Total CCSD energy: -458.3134922909
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5687743 | 15.47714 | 124831.526 | 94.16 |
| ^1A1 | 2 | 0.6174296 | 16.80111 | 135510.129 | 96.94 |
| ^1A1 | 3 | 0.6573629 | 17.88776 | 144274.487 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5503487 | 14.97575 | 120787.578 | 98.69 |
| ^3A1 | 2 | 0.5726295 | 15.58204 | 125677.655 | 99.19 |
| ^3A1 | 3 | 0.5993805 | 16.30997 | 131548.805 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3954143 | 10.75977 | 86783.401 | 96.47 |
| ^1B1 | 2 | 0.5186342 | 14.11276 | 113827.057 | 96.53 |
| ^1B1 | 3 | 0.6294613 | 17.12851 | 138150.782 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3828894 | 10.41895 | 84034.501 | 99.04 |
| ^3B1 | 2 | 0.4813613 | 13.09851 | 105646.587 | 99.22 |
| ^3B1 | 3 | 0.6080694 | 16.54641 | 133455.807 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3954143 | 10.75977 | 86783.401 | 96.47 |
| ^1B2 | 2 | 0.5186342 | 14.11276 | 113827.057 | 96.53 |
| ^1B2 | 3 | 0.6294613 | 17.12851 | 138150.782 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3828894 | 10.41895 | 84034.501 | 99.04 |
| ^3B2 | 2 | 0.4813613 | 13.09851 | 105646.587 | 99.22 |
| ^3B2 | 3 | 0.6080694 | 16.54641 | 133455.807 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6174295 | 16.80111 | 135510.120 | 96.29 |
| ^1A2 | 2 | 0.6196835 | 16.86245 | 136004.801 | 96.49 |
| ^1A2 | 3 | 0.6899577 | 18.77471 | 151428.220 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5993802 | 16.30997 | 131548.753 | 99.15 |
| ^3A2 | 2 | 0.6209587 | 16.89715 | 136284.689 | 98.93 |
| ^3A2 | 3 | 0.6589604 | 17.93123 | 144625.096 | 99.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.7447180015
2 ^1A1 -457.6960627082
3 ^1A1 -457.6561293528
1 ^3A1 -457.7631435864
2 ^3A1 -457.7408627570
3 ^3A1 -457.7141118295
1 ^1B1 -457.9180780168
2 ^1B1 -457.7948580515
3 ^1B1 -457.6840310068
1 ^3B1 -457.9306029287
2 ^3B1 -457.8321310180
3 ^3B1 -457.7054228876
1 ^1B2 -457.9180780168
2 ^1B2 -457.7948580515
3 ^1B2 -457.6840310068
1 ^3B2 -457.9306029287
2 ^3B2 -457.8321310180
3 ^3B2 -457.7054228876
1 ^1A2 -457.6960627494
2 ^1A2 -457.6938088144
3 ^1A2 -457.6235345458
1 ^3A2 -457.7141120663
2 ^3A2 -457.6925335508
3 ^3A2 -457.6545318619
Total SCF energy: -458.0846309031
Total RSTAR energy: -458.3134922909
Total CC3 energy: -458.3208323908
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5659878 | 15.40131 | 124219.958 | 92.87 |
| ^1A1 | 2 | 0.6156027 | 16.75140 | 135109.180 | 96.49 |
| ^1A1 | 3 | 0.6551088 | 17.82642 | 143779.755 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5486731 | 14.93015 | 120419.815 | 98.37 |
| ^3A1 | 2 | 0.5717595 | 15.55837 | 125486.700 | 99.07 |
| ^3A1 | 3 | 0.5980690 | 16.27429 | 131260.982 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3935135 | 10.70805 | 86366.240 | 95.90 |
| ^1B1 | 2 | 0.5170866 | 14.07064 | 113487.385 | 96.11 |
| ^1B1 | 3 | 0.6277250 | 17.08127 | 137769.703 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3814466 | 10.37969 | 83717.852 | 98.87 |
| ^3B1 | 2 | 0.4805973 | 13.07772 | 105478.910 | 99.12 |
| ^3B1 | 3 | 0.6067609 | 16.51080 | 133168.618 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3935135 | 10.70805 | 86366.240 | 95.90 |
| ^1B2 | 2 | 0.5170866 | 14.07064 | 113487.385 | 96.11 |
| ^1B2 | 3 | 0.6277250 | 17.08127 | 137769.703 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3814466 | 10.37969 | 83717.852 | 98.87 |
| ^3B2 | 2 | 0.4805973 | 13.07772 | 105478.910 | 99.12 |
| ^3B2 | 3 | 0.6067609 | 16.51080 | 133168.618 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6156003 | 16.75134 | 135108.642 | 95.73 |
| ^1A2 | 2 | 0.6180008 | 16.81666 | 135635.494 | 95.97 |
| ^1A2 | 3 | 0.6892341 | 18.75501 | 151269.402 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5980538 | 16.27387 | 131257.630 | 99.02 |
| ^3A2 | 2 | 0.6194814 | 16.85695 | 135960.441 | 98.75 |
| ^3A2 | 3 | 0.6587546 | 17.92562 | 144579.911 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.7548446123
2 ^1A1 -457.7052296631
3 ^1A1 -457.6657236163
1 ^3A1 -457.7721593393
2 ^3A1 -457.7490729105
3 ^3A1 -457.7227633479
1 ^1B1 -457.9273188410
2 ^1B1 -457.8037458132
3 ^1B1 -457.6931074317
1 ^3B1 -457.9393857868
2 ^3B1 -457.8402351098
3 ^3B1 -457.7140715183
1 ^1B2 -457.9273188410
2 ^1B2 -457.8037458132
3 ^1B2 -457.6931074317
1 ^3B2 -457.9393857868
2 ^3B2 -457.8402351098
3 ^3B2 -457.7140715183
1 ^1A2 -457.7052321179
2 ^1A2 -457.7028316041
3 ^1A2 -457.6315982759
1 ^3A2 -457.7227786178
2 ^3A2 -457.7013510354
3 ^3A2 -457.6620778393
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 828.908 230.209
Date and time (Linux) : Thu Jan 16 08:30:19 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 49 seconds
Total wall time used in DALTON: 3 minutes 50 seconds
Date and time (Linux) : Thu Jan 16 08:30:19 2020
Host name : nazare094.cluster
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