loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
1f055f22a6
BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8984 lines
393 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 08:38:33 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.07563587 Isotope 1
1 : 0.00000000 0.00000000 -2.62436413 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.6243641256
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.999748 0.000000 1.000000 0.000000
IC 1.999748 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 252721.36 MHz ( 8.429877 cm-1)
@ Nuclear repulsion energy : 6.296296296296 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.33855426 -3.40226535 -11.34873562
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
-104.884298 -10.685800 -8.072590 -2.455972 -0.688900
-0.296425 -0.222224 -0.149865 -0.020073
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 08:38:33 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.019452055 1.26D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003831
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.088597059 2.53D-01 -6.91D-02 5 2 2 0
Virial theorem: -V/T = 1.999754
@ MULPOP H 0.15; Cl -0.15;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.093492733 7.13D-02 -4.90D-03 5 2 2 0
Virial theorem: -V/T = 2.000771
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.094049239 2.02D-02 -5.57D-04 5 2 2 0
Virial theorem: -V/T = 2.000476
@ MULPOP H 0.17; Cl -0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.094130939 4.69D-03 -8.17D-05 5 2 2 0
Virial theorem: -V/T = 2.000509
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 6 -460.094135132 1.25D-03 -4.19D-06 5 2 2 0
Virial theorem: -V/T = 2.000510
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 7 -460.094135341 2.05D-04 -2.09D-07 5 2 2 0
Virial theorem: -V/T = 2.000513
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 8 -460.094135348 4.02D-05 -7.42D-09 5 2 2 0
Virial theorem: -V/T = 2.000512
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 9 -460.094135349 3.90D-06 -2.28D-10 5 2 2 0
Virial theorem: -V/T = 2.000513
@ MULPOP H 0.18; Cl -0.18;
-----------------------------------------------------------------------------
@ 10 -460.094135349 6.00D-07 -1.36D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.094135348630 6.00D-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 -104.85662535 -10.57716402 -8.04394038 -1.09172973 -0.59123190
0.08968456 0.30790747 0.37487743 0.52481116 0.66135094
0.85779061 1.40199947 1.46746007 1.76602546 1.97989110
2.23697832 2.25813382 2.35703403 3.02040550 3.49272095
4.14533266 4.57125259 4.74125383 4.90549920 6.04828750
2 B1 -8.04217150 -0.47204486 0.43409548 0.56486743 1.02157038
1.73251629 2.21889876 2.41105735 2.49842033 3.88137891
4.16283165 4.37469980
3 B2 -8.04217150 -0.47204486 0.43409548 0.56486743 1.02157038
1.73251629 2.21889876 2.41105735 2.49842033 3.88137891
4.16283165 4.37469980
4 A2 0.66135094 2.23697832 2.35703403 3.49272095
E(LUMO) : 0.08968456 au (symmetry 1)
- E(HOMO) : -0.47204486 au (symmetry 2)
------------------------------------------
gap : 0.56172942 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.116 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.094135348630
@ Nuclear repulsion: 6.296296296296
@ Electronic energy: -466.390431644926
@ Final gradient norm: 0.000000599695
Date and time (Linux) : Thu Jan 16 08:38:33 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0008 -0.0013 0.2693 0.6027 -0.5214 -0.0303
2 H :s -0.0000 0.0001 0.0013 -0.0562 -0.0199 0.2292 1.6466
3 H :s -0.0000 -0.0002 0.0004 -0.0867 -0.1285 -1.3743 -1.2191
4 H :pz -0.0000 -0.0001 -0.0001 0.0083 0.0097 0.0160 0.0097
5 H :pz -0.0000 -0.0001 0.0006 0.0164 0.0323 -0.0189 -0.0592
6 H :dxx 0.0000 -0.0000 -0.0000 0.0004 -0.0016 -0.0123 -0.0691
7 H :dyy 0.0000 -0.0000 -0.0000 0.0004 -0.0016 -0.0123 -0.0691
8 H :dzz -0.0000 0.0000 0.0001 0.0029 0.0021 -0.0168 -0.0688
9 Cl :s 1.0000 0.0007 0.0001 -0.0013 0.0011 -0.0131 0.0010
10 Cl :s -0.0001 -0.9947 0.0040 -0.0143 0.0009 -0.0770 -0.0110
11 Cl :s -0.0004 0.0115 -0.0027 0.9180 -0.2411 0.1070 -0.0513
12 Cl :s 0.0000 -0.0048 -0.0009 0.0041 0.0053 -0.1136 0.2007
13 Cl :s 0.0002 0.0025 0.0008 -0.0087 -0.1431 1.3175 -0.6256
14 Cl :pz -0.0000 0.0044 1.0065 0.0070 0.0230 0.1481 -0.1507
15 Cl :pz 0.0001 0.0021 0.0248 -0.0435 -0.6955 0.0341 -0.3359
16 Cl :pz 0.0000 -0.0001 -0.0087 -0.0030 -0.0184 -0.2153 0.2235
17 Cl :pz -0.0000 -0.0012 -0.0112 0.0095 0.0455 -0.8868 0.5929
20 Cl :dzz 0.0001 -0.0016 0.0001 0.0086 0.0218 -0.0338 0.0840
21 Cl :dxx 0.0000 -0.0022 0.0001 0.0017 -0.0005 -0.0968 0.0921
22 Cl :dyy 0.0000 -0.0022 0.0001 0.0017 -0.0005 -0.0968 0.0921
23 Cl :dzz 0.0000 -0.0017 -0.0001 0.0075 0.0309 -0.1113 0.2552
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0010 0.0016 -0.0243 0.0291
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0010 0.0016 -0.0243 0.0291
26 Cl :fzzz -0.0000 -0.0002 -0.0018 -0.0021 -0.0056 -0.0267 0.0200
Orbital 8 9 10 11 12 13 14
1 H :s 0.0755 -0.3951 0.0000 -0.4661 -1.7436 -0.1940 -4.7245
2 H :s -0.2784 -0.0398 -0.0000 1.4570 -0.2727 -0.3617 5.3606
3 H :s 0.6026 2.2337 -0.0000 -0.1357 -0.7706 0.5519 1.6759
4 H :pz 0.0035 -0.0280 -0.0000 0.0261 0.1176 0.0028 -0.1238
5 H :pz -0.0983 0.2967 0.0000 -0.5516 -2.2771 -0.2555 0.6677
6 H :dxx 0.0080 0.0000 -0.0050 -0.0599 -0.0743 -0.0027 -0.3106
7 H :dyy 0.0080 0.0000 0.0050 -0.0599 -0.0743 -0.0027 -0.3106
8 H :dzz 0.0121 0.0284 -0.0000 -0.0472 -0.1569 -0.0338 -0.3446
9 Cl :s 0.0204 0.0533 0.0000 0.0091 -0.0039 -0.2093 -0.0168
10 Cl :s 0.0505 0.3121 0.0000 0.0327 0.0232 -1.7782 -0.1414
11 Cl :s 0.3461 0.8097 0.0000 0.0429 0.2631 -4.8544 -0.3886
12 Cl :s 1.3358 1.0302 -0.0000 0.4119 -0.4510 2.6337 0.3191
13 Cl :s -5.8598 -6.1327 0.0000 -1.7088 3.4044 -5.0009 -1.4700
14 Cl :pz 0.5085 -1.0586 0.0000 -0.6427 -0.6947 0.3121 -2.2880
15 Cl :pz 2.0947 -4.2458 0.0000 -2.2555 -2.8182 0.8348 -7.1845
16 Cl :pz -0.7144 1.4716 0.0000 0.9100 0.8662 -0.5266 3.6369
17 Cl :pz -1.3052 3.7644 -0.0000 1.5859 -0.1942 -0.2446 3.7776
18 Cl :dxx 0.2135 0.1370 -0.0818 0.1200 -0.0804 0.4954 0.0944
19 Cl :dyy 0.2135 0.1370 0.0818 0.1200 -0.0804 0.4954 0.0944
20 Cl :dzz 0.2133 0.1626 -0.0000 -0.0498 -0.0709 0.4476 -0.0702
21 Cl :dxx 0.9719 0.8286 -0.4464 0.5406 -0.6376 1.8615 0.2452
22 Cl :dyy 0.9719 0.8286 0.4464 0.5406 -0.6376 1.8615 0.2452
23 Cl :dzz 1.0286 0.7242 -0.0000 -0.1002 0.6578 2.0640 0.1285
24 Cl :fxxz -0.0797 0.1516 0.0033 0.1071 0.0481 -0.0823 0.3762
25 Cl :fyyz -0.0797 0.1516 -0.0033 0.1071 0.0481 -0.0823 0.3762
26 Cl :fzzz -0.0831 0.1728 0.0000 0.0824 0.0123 -0.0853 0.5104
Orbital 15
1 H :s -4.7353
2 H :s 7.4557
3 H :s 0.9776
4 H :pz -0.0445
5 H :pz 2.0466
6 H :dxx -0.3210
7 H :dyy -0.3210
8 H :dzz -0.3139
10 Cl :s 0.1044
11 Cl :s 0.3740
12 Cl :s -0.6695
13 Cl :s 1.1099
14 Cl :pz 4.5437
15 Cl :pz 14.9454
16 Cl :pz -6.7261
17 Cl :pz -5.6825
18 Cl :dxx -0.0438
19 Cl :dyy -0.0438
20 Cl :dzz -0.1656
21 Cl :dxx -0.3738
22 Cl :dyy -0.3738
23 Cl :dzz -1.3964
24 Cl :fxxz -0.6866
25 Cl :fyyz -0.6866
26 Cl :fzzz -0.7087
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0039 -0.0018 0.0387 -0.0934 0.0136 0.0669
2 H :px 0.0000 -0.0223 -0.0252 -0.4985 1.1524 -0.0843 0.0819
3 H :dxz -0.0000 -0.0031 -0.0024 0.0028 -0.0029 -0.0112 0.1502
4 Cl :px 1.0057 0.0099 1.2922 -0.0629 0.0463 3.8771 -0.0525
5 Cl :px 0.0176 -0.9393 5.0797 -0.1913 0.1061 12.2451 -0.2034
6 Cl :px -0.0084 -0.0145 -1.8108 0.0886 -0.0652 -5.9865 0.0764
7 Cl :px -0.0084 -0.0424 -3.3918 0.3072 -0.4332 -5.3893 0.0617
8 Cl :dxz -0.0005 0.0038 0.0010 0.1454 0.1274 0.0032 -1.0783
9 Cl :dxz 0.0002 0.0101 0.0223 0.6215 0.7753 -0.0383 0.8518
10 Cl :fxxx -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570
11 Cl :fxyy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570
12 Cl :fxzz -0.0012 -0.0054 -0.1996 0.0096 0.0067 -0.7194 0.2755
Orbital 8 9 10 11 12
1 H :px -0.0000 0.1097 1.2187 -0.4200 0.0810
2 H :px 0.0000 -0.4816 -0.6446 0.7226 -0.1662
3 H :dxz 0.0000 0.1878 0.2709 1.0526 -0.3440
4 Cl :px -0.0000 -0.0039 -0.3889 -1.2413 -2.7298
5 Cl :px 0.0000 -0.0646 -1.4004 -4.8520 -11.3982
6 Cl :px 0.0000 -0.0084 0.5661 1.6754 3.4076
7 Cl :px -0.0000 0.1748 0.7094 1.8378 4.6295
8 Cl :dxz -0.0000 0.6475 0.0223 -0.0624 0.0089
9 Cl :dxz 0.0000 -0.6083 -0.0010 0.5347 -0.1461
10 Cl :fxxx -0.2041 -0.1257 0.1329 0.4512 0.9762
11 Cl :fxyy 0.6124 -0.1257 0.1329 0.4512 0.9762
12 Cl :fxzz -0.0000 0.5261 -0.0725 -0.0134 1.1118
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0039 -0.0018 0.0387 -0.0934 0.0136 0.0669
2 H :py 0.0000 -0.0223 -0.0252 -0.4985 1.1524 -0.0843 0.0819
3 H :dyz -0.0000 -0.0031 -0.0024 0.0028 -0.0029 -0.0112 0.1502
4 Cl :py 1.0057 0.0099 1.2922 -0.0629 0.0463 3.8771 -0.0525
5 Cl :py 0.0176 -0.9393 5.0797 -0.1913 0.1061 12.2451 -0.2034
6 Cl :py -0.0084 -0.0145 -1.8108 0.0886 -0.0652 -5.9865 0.0764
7 Cl :py -0.0084 -0.0424 -3.3918 0.3072 -0.4332 -5.3893 0.0617
8 Cl :dyz -0.0005 0.0038 0.0010 0.1454 0.1274 0.0032 -1.0783
9 Cl :dyz 0.0002 0.0101 0.0223 0.6215 0.7753 -0.0383 0.8518
10 Cl :fxxy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570
11 Cl :fyyy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570
12 Cl :fyzz -0.0012 -0.0054 -0.1996 0.0096 0.0067 -0.7194 0.2755
Orbital 8 9 10 11 12
1 H :py -0.0000 0.1097 1.2187 -0.4200 0.0810
2 H :py 0.0000 -0.4816 -0.6446 0.7226 -0.1662
3 H :dyz 0.0000 0.1878 0.2709 1.0526 -0.3440
4 Cl :py -0.0000 -0.0039 -0.3889 -1.2413 -2.7298
5 Cl :py 0.0000 -0.0646 -1.4004 -4.8520 -11.3982
6 Cl :py 0.0000 -0.0084 0.5661 1.6754 3.4076
7 Cl :py -0.0000 0.1748 0.7094 1.8378 4.6295
8 Cl :dyz -0.0000 0.6475 0.0223 -0.0624 0.0089
9 Cl :dyz 0.0000 -0.6083 -0.0010 0.5347 -0.1461
10 Cl :fxxy 0.6124 -0.1257 0.1329 0.4512 0.9762
11 Cl :fyyy -0.2041 -0.1257 0.1329 0.4512 0.9762
12 Cl :fyzz 0.0000 0.5261 -0.0725 -0.0134 1.1118
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0100 0.0429 -0.1737 0.9957
2 Cl :dxy 0.1636 -1.2320 -0.0675 0.0902
3 Cl :dxy 0.8927 0.8619 0.0714 -0.1555
4 Cl :fxyz -0.0066 -0.0372 0.9638 0.2888
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 08:38:33 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8566
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5772
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0439
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0422
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0422
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.2998207372812658
Iter. 1: Coupled cluster CC2 energy : -460.2997968313077877
Iter. 2: Coupled cluster CC2 energy : -460.3004849101166656
Iter. 3: Coupled cluster CC2 energy : -460.3005592228445266
Iter. 4: Coupled cluster CC2 energy : -460.3005550778254360
Iter. 5: Coupled cluster CC2 energy : -460.3005545085716790
Iter. 6: Coupled cluster CC2 energy : -460.3005547095982024
Iter. 7: Coupled cluster CC2 energy : -460.3005546949769382
Iter. 8: Coupled cluster CC2 energy : -460.3005546910670205
CC2 energy converged to within 0.10D-07 is -460.300554691067
Final 2-norm of the CC vector function: 7.17538005D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0941353486
Total MP2 energy: -460.2998207373
Total CC2 energy: -460.3005546911
+--------------------------------------------+
! 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. 23
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 0.4274517708 11.6315543666
2 0.6047271811 16.4554636679
3 0.6172196296 16.7954004819
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.873102920262966
@@ 1 2 -459.695827509937374
@@ 1 3 -459.683335061508160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0959 %
Double Excitation Contribution : 2.9041 %
||T1||/||T2|| : 5.7822
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 | | 0.956109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.038520 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.051575 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.043715 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.039890 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.039890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6956 %
Double Excitation Contribution : 2.3044 %
||T1||/||T2|| : 6.5112
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 | | 0.690273 |
| 3 3 | 1 1 | 53 | | -0.690270 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041342 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197682
Printed all double excitations greater than 0.030360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9727 %
Double Excitation Contribution : 3.0273 %
||T1||/||T2|| : 5.6598
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 | | 0.860117 |
| 1 1 | 3 2 | 24 | | 0.217011 |
| 2 2 | 2 1 | 44 | | -0.273370 |
| 3 3 | 2 1 | 54 | | -0.273373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.046509 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.043281 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.037472 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.037472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034798
--------------------------
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. 23
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 0.3052072719 8.3051123401
2 0.5540511057 15.0764975093
3 0.5634690104 15.3327717319
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.995347419138739
@@ 1 2 -459.746503585363541
@@ 1 3 -459.737085680687017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4495 %
Double Excitation Contribution (+/-): 0.1497 % / 0.4008 %
||T1||/||T2|| : 13.4412
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 | | 0.924862 |
| 1 1 | 2 2 | 23 | | -0.300266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.015586 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018863 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.016940 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.016940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4473 %
Double Excitation Contribution (+/-): 0.2031 % / 0.3496 %
||T1||/||T2|| : 13.4139
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 | | 0.667202 |
| 3 3 | 1 1 | 53 | | 0.667188 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.015030 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.015021 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3108 %
Double Excitation Contribution (+/-): 0.1996 % / 0.4896 %
||T1||/||T2|| : 12.0041
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 | | 0.275671 |
| 1 1 | 2 2 | 23 | | 0.851989 |
| 2 2 | 2 1 | 44 | | 0.232961 |
| 3 3 | 2 1 | 54 | | 0.233000 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.018316 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017310 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016603
*******************************************************************************
--------------------------
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 0.2545000050 6.9252974177
2 0.4781179179 13.0102503613
3 0.5558840700 15.1263750036
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.046054686059449
@@ 2 2 -459.822436773180470
@@ 2 3 -459.744670621115517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3964 %
Double Excitation Contribution : 3.6036 %
||T1||/||T2|| : 5.1721
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 | | 0.952070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.083515 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.038630 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.046699 |
| 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.038730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3590 %
Double Excitation Contribution : 3.6410 %
||T1||/||T2|| : 5.1444
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 | | 0.939315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.071347 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.047540 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.067507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9980 %
Double Excitation Contribution : 3.0020 %
||T1||/||T2|| : 5.6843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.963752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067722 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.036233 |
| 1 1 2 1 | 18 10 1 2 | 38 31 | 1388 | -0.035073 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048229 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.036233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034653
*******************************************************************************
--------------------------
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 0.2315212721 6.3000142874
2 0.4572390824 12.4421083478
3 0.5392534470 14.6738327334
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.069033418984134
@@ 2 2 -459.843315608639159
@@ 2 3 -459.761301244045512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0611 %
Double Excitation Contribution (+/-): 0.2089 % / 0.7300 %
||T1||/||T2|| : 10.2720
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 | | 0.951605 |
| 1 2 | 2 1 | 22 | | -0.231929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.035147 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9360 %
Double Excitation Contribution (+/-): 0.3107 % / 0.7533 %
||T1||/||T2|| : 9.6431
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 | | 0.209956 |
| 1 2 | 2 1 | 22 | | 0.922452 |
| 1 2 | 3 1 | 23 | | 0.259804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.032000 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.032753 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.022790 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0924 %
Double Excitation Contribution (+/-): 0.2497 % / 0.6579 %
||T1||/||T2|| : 10.4489
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 | | -0.242866 |
| 1 2 | 3 1 | 23 | | 0.955019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.019548 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025531 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019054
*******************************************************************************
--------------------------
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 0.2545000050 6.9252974177
2 0.4781179179 13.0102503613
3 0.5558840700 15.1263750036
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.046054686059449
@@ 3 2 -459.822436773180470
@@ 3 3 -459.744670621115517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3964 %
Double Excitation Contribution : 3.6036 %
||T1||/||T2|| : 5.1721
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 | | 0.952070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.038630 |
| 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.038730 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.046699 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.083515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3590 %
Double Excitation Contribution : 3.6410 %
||T1||/||T2|| : 5.1444
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 | | 0.939315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.047540 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.071347 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.067507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9980 %
Double Excitation Contribution : 3.0020 %
||T1||/||T2|| : 5.6843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.963752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 16 2 2 | 16 37 | 1636 | -0.035073 |
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.036233 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048229 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067722 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.036233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034653
*******************************************************************************
--------------------------
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 0.2315212721 6.3000142874
2 0.4572390824 12.4421083478
3 0.5392534470 14.6738327334
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.069033418984134
@@ 3 2 -459.843315608639159
@@ 3 3 -459.761301244045512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0611 %
Double Excitation Contribution (+/-): 0.2089 % / 0.7300 %
||T1||/||T2|| : 10.2720
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 | | 0.951605 |
| 1 3 | 2 1 | 26 | | -0.231929 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025587 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.035147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9360 %
Double Excitation Contribution (+/-): 0.3107 % / 0.7533 %
||T1||/||T2|| : 9.6431
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 | | 0.209956 |
| 1 3 | 2 1 | 26 | | 0.922452 |
| 1 3 | 3 1 | 27 | | 0.259804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.022790 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.032000 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.032753 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0924 %
Double Excitation Contribution (+/-): 0.2497 % / 0.6579 %
||T1||/||T2|| : 10.4489
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 | | -0.242866 |
| 1 3 | 3 1 | 27 | | 0.955019 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.019548 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023607 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019054
*******************************************************************************
--------------------------
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 0.6047273275 16.4554676516
2 0.6066785890 16.5085641782
3 0.6488618154 17.6564281578
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.695827363539422
@@ 4 2 -459.693876102031879
@@ 4 3 -459.651692875673461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2909 %
Double Excitation Contribution : 2.7091 %
||T1||/||T2|| : 5.9927
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 | | 0.688829 |
| 3 2 | 1 1 | 9 | | 0.688851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044430 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038076 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038075 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4144 %
Double Excitation Contribution : 2.5856 %
||T1||/||T2|| : 6.1381
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 | | 0.683256 |
| 3 2 | 1 1 | 9 | | -0.683253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035701 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035701 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035701 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.032160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4819 %
Double Excitation Contribution : 2.5181 %
||T1||/||T2|| : 6.2219
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 | | -0.681908 |
| 3 2 | 2 1 | 10 | | 0.681885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009296 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.007323 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009296 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011177 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.007323 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011180 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.009116 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.013242 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.008519 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031274 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.013024 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.006508 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031275 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006508 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.007040 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.014022 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.007040 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.014022 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031276 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.007041 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006508 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.014022 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.009116 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.008519 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.013243 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031277 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.007040 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.013025 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.006508 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.014022 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.018733 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007228 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.008660 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.018734 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.007228 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.008660 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.006919 |
| 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.007460 |
| 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | -0.006632 |
| 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | 0.006632 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.018735 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.018735 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.007228 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007228 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.008660 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.008660 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.006920 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.007460 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | 1293 | -0.006632 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.006920 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.006920 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.007460 |
| 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.007460 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | 1645 | 0.006632 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008010 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009109 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.006583 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | 0.006940 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.017269 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.008364 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.008010 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.011526 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.010121 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.013047 |
| 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.006359 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.017270 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.007397 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009109 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.022244 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.010679 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.007653 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.011105 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | 0.006957 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.007515 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008341 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.011105 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009108 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.017270 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008011 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.009137 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008797 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.019785 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.014240 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | -0.007083 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011435 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.008342 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.007046 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.013128 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.010679 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | 0.006903 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.011105 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.024496 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.015741 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | 0.009230 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.008913 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.011105 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.007101 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | -0.006918 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.009605 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.007397 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009109 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.006583 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.009138 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008798 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | -0.006941 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.017271 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.008365 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.008342 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.008011 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.007653 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.011105 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.007046 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.024497 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.015742 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.011527 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | -0.009231 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.008913 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.007515 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008340 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.013128 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.010679 |
| 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.006360 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.019787 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.014240 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | 0.007083 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011436 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | -0.006904 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.011105 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.022245 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.010679 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.010122 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.013048 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | -0.006957 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | 0.006918 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.011105 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.011105 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.007101 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.009606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.006347
*******************************************************************************
--------------------------
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 0.5838801711 15.8881876687
2 0.6086076939 16.5610577919
3 0.6211650353 16.9027604321
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.716674519954381
@@ 4 2 -459.691946997164678
@@ 4 3 -459.679389655811292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2848 %
Double Excitation Contribution (+/-): 0.1886 % / 0.5266 %
||T1||/||T2|| : 11.7824
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 | | 0.684454 |
| 3 2 | 1 1 | 9 | | 0.684457 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009756 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.004006 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005517 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.004007 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005517 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009756 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.004727 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.005914 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004048 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006815 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | 0.010910 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | -0.005844 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | 0.007782 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | -0.013856 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | 0.004246 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | 0.004084 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | 0.007782 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | 0.013856 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | -0.004084 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | -0.004246 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.004728 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004047 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.005914 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006815 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | 0.010909 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | 0.005844 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.006488 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005527 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.004696 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.006136 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.012776 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.009744 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005752 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.004189 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.004696 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.009744 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.006489 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.004190 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.004264 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (+) 1330 | -0.003464 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.004264 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016565 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004860 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004910 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | -0.006200 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | -0.008016 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004908 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | 0.003469 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | 0.009600 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.012016 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008396 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008654 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | 0.006110 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | -0.008237 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005403 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.004004 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013464 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | 0.009599 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.012015 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013464 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005228 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.004996 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (+) 2522 | 0.003606 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | -0.007591 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004166 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006252 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.005262 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | 0.004721 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | -0.004759 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | 0.006200 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | 0.008016 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004908 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | 0.003469 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008670 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005229 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.004996 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.005167 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.005440 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005446 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.004630 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.006339 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004964 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005138 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003783 |
| 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003795 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (+) 3142 | 0.003606 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | -0.007592 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004166 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006252 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.005262 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | 0.004721 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | -0.004759 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008396 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008654 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | 0.006111 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | -0.008237 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016565 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005403 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.004004 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.004630 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.006339 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004964 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005138 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003783 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008669 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004910 |
| 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003795 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.005167 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.005440 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005446 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1666 %
Double Excitation Contribution (+/-): 0.1945 % / 0.6389 %
||T1||/||T2|| : 10.9080
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 | | -0.691107 |
| 3 2 | 1 1 | 9 | | 0.691108 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021315 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3436 %
Double Excitation Contribution (+/-): 0.1698 % / 0.4865 %
||T1||/||T2|| : 12.3027
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 | | 0.680241 |
| 3 2 | 2 1 | 10 | | 0.680195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004501 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003818 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004500 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005514 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003819 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005515 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.003572 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.003824 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.003870 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006342 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.004142 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.008537 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005887 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014542 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.003621 |
| 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004012 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006404 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005887 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014542 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006404 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.003568 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.003822 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006347 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.004142 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.003870 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.008538 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.003620 |
| 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004013 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004548 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.008697 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.009548 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.003649 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.004085 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004478 |
| 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | -0.003836 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004473 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004305 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.009552 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004552 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.003651 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004476 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.003471 |
| 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.003690 |
| 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003339 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004305 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.003471 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.004091 |
| 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.003690 |
| 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003340 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003737 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004474 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004348 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003351 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006648 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008545 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.004118 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.003975 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003304 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005355 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.004990 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005053 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003744 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.003979 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005762 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.011189 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004162 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | -0.003262 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.003994 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | -0.003521 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003596 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003462 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.003980 |
| 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | -0.003273 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004361 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004256 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.012559 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.009106 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007805 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.006659 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.003404 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005925 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005375 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.003749 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.004091 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.006280 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004645 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004435 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003343 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005529 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.007302 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.011317 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004953 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007274 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003378 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.004133 |
| 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003515 |
| 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | 0.003328 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003609 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003742 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004350 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004361 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004256 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003350 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006648 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008545 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.004118 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.003750 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.004091 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.003975 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | -0.003263 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.003995 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.007302 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.011318 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004953 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007275 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003304 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005356 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003377 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.004133 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003597 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003462 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005763 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.006280 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004643 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.012565 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.009108 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007807 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.006659 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.003404 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005923 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005375 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003344 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005529 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.011189 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004161 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | 0.003272 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.004989 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004435 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005053 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | -0.003521 |
| 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | 0.003328 |
| 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003516 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003241
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3005546910670205
Iter. 1: Coupled cluster CCSD energy : -460.3155221528523953
Iter. 2: Coupled cluster CCSD energy : -460.3203880665421934
Iter. 3: Coupled cluster CCSD energy : -460.3203875086671246
Iter. 4: Coupled cluster CCSD energy : -460.3204074683810063
Iter. 5: Coupled cluster CCSD energy : -460.3204082721924237
Iter. 6: Coupled cluster CCSD energy : -460.3204087893333281
Iter. 7: Coupled cluster CCSD energy : -460.3204091467029571
Iter. 8: Coupled cluster CCSD energy : -460.3204090883220942
Iter. 9: Coupled cluster CCSD energy : -460.3204090676926512
Iter. 10: Coupled cluster CCSD energy : -460.3204090591068507
CCSD energy converged to within 0.10D-07 is -460.320409059107
Final 2-norm of the CC vector function: 4.75129737D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0941353486
Total RSTAR energy: -460.3005546911
Total CCSD energy: -460.3204090591
+--------------------------------------------+
! 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 0.4245078704 11.5514467624
2 0.5990732598 16.3016126427
3 0.6117394283 16.6462766209
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.895901188676532
@@ 1 2 -459.721335799293513
@@ 1 3 -459.708669630768384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4740 %
Double Excitation Contribution : 4.5260 %
||T1||/||T2|| : 4.5929
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 | | 0.944599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.043579 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.076851 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053323 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.044114 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.043567 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.043567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195422
Printed all double excitations greater than 0.042549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3678 %
Double Excitation Contribution : 3.6322 %
||T1||/||T2|| : 5.1509
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 | | 0.685265 |
| 3 3 | 1 1 | 53 | | -0.685265 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.050569 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.050569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9628 %
Double Excitation Contribution : 5.0372 %
||T1||/||T2|| : 4.3419
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 | | 0.847147 |
| 1 1 | 3 2 | 24 | | 0.221073 |
| 2 2 | 2 1 | 44 | | -0.275828 |
| 3 3 | 2 1 | 54 | | -0.275827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.057659 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.077263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194898
Printed all double excitations greater than 0.044887
--------------------------
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 0.3031343456 8.2487051451
2 0.5516202712 15.0103511387
3 0.5609260731 15.2635748874
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.017274713514951
@@ 1 2 -459.768788787866072
@@ 1 3 -459.759482986046692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2227 %
Double Excitation Contribution (+/-): 0.1565 % / 0.6208 %
||T1||/||T2|| : 11.2983
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 | | 0.922979 |
| 1 1 | 2 2 | 23 | | -0.302237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.018151 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023522 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019521 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2227 %
Double Excitation Contribution (+/-): 0.2352 % / 0.5421 %
||T1||/||T2|| : 11.2982
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 | | 0.660656 |
| 3 3 | 1 1 | 53 | | 0.660650 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.019459 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.019459 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0446 %
Double Excitation Contribution (+/-): 0.2036 % / 0.7518 %
||T1||/||T2|| : 10.1817
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 | | 0.275258 |
| 1 1 | 2 2 | 23 | | 0.841848 |
| 2 2 | 2 1 | 44 | | 0.227862 |
| 3 3 | 2 1 | 54 | | 0.227876 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.023967 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020145 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019549
*******************************************************************************
--------------------------
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 0.2491463235 6.7796163336
2 0.4748423918 12.9211187611
3 0.5511977672 14.9988542194
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.071262735593109
@@ 2 2 -459.845566667356536
@@ 2 3 -459.769211291890542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9838 %
Double Excitation Contribution : 6.0162 %
||T1||/||T2|| : 3.9524
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 | | 0.936616 |
| 1 2 | 2 1 | 22 | | -0.195377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.123059 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.054802 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.050480 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.058389 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.051378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193890
Printed all double excitations greater than 0.049056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9579 %
Double Excitation Contribution : 5.0421 %
||T1||/||T2|| : 4.3397
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 | | 0.924542 |
| 1 2 | 3 1 | 23 | | 0.199745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.085985 |
| 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | 0.044923 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.073572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.952688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048174 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.080778 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.042390 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.052019 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.042390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
*******************************************************************************
--------------------------
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 0.2283277963 6.2131153914
2 0.4549547132 12.3799474982
3 0.5356654739 14.5761990187
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.092081262789918
@@ 2 2 -459.865454345935575
@@ 2 3 -459.784743585192928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.1779 % / 1.2202 %
||T1||/||T2|| : 8.3978
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 | | 0.946811 |
| 1 2 | 2 1 | 22 | | -0.240034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.052142 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.026158 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.024020 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.028551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6902 %
Double Excitation Contribution (+/-): 0.2659 % / 1.0440 %
||T1||/||T2|| : 8.6803
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 | | 0.218996 |
| 1 2 | 2 1 | 22 | | 0.913623 |
| 1 2 | 3 1 | 23 | | 0.278073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.028054 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.042162 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7844 %
Double Excitation Contribution (+/-): 0.2260 % / 0.9897 %
||T1||/||T2|| : 9.0146
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 | | -0.259518 |
| 1 2 | 3 1 | 23 | | 0.948162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.031524 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030304 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022051
*******************************************************************************
--------------------------
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 0.2491463235 6.7796163336
2 0.4748423918 12.9211187611
3 0.5511977672 14.9988542194
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.071262735593109
@@ 3 2 -459.845566667356536
@@ 3 3 -459.769211291890542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9838 %
Double Excitation Contribution : 6.0162 %
||T1||/||T2|| : 3.9524
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 | | 0.936616 |
| 1 3 | 2 1 | 26 | | -0.195377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.058389 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.051378 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.123059 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.054802 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.050480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193890
Printed all double excitations greater than 0.049056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9579 %
Double Excitation Contribution : 5.0421 %
||T1||/||T2|| : 4.3397
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 | | 0.924542 |
| 1 3 | 3 1 | 27 | | 0.199745 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.085985 |
| 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | 0.044923 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.073572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.952688 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.042390 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048174 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.052019 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.080778 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.042390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
*******************************************************************************
--------------------------
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 0.2283277963 6.2131153914
2 0.4549547132 12.3799474982
3 0.5356654739 14.5761990187
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.092081262789918
@@ 3 2 -459.865454345935632
@@ 3 3 -459.784743585192928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.1779 % / 1.2202 %
||T1||/||T2|| : 8.3978
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 | | 0.946811 |
| 1 3 | 2 1 | 26 | | -0.240034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.028551 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.052142 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.026158 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.024020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6902 %
Double Excitation Contribution (+/-): 0.2659 % / 1.0440 %
||T1||/||T2|| : 8.6803
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 | | 0.218996 |
| 1 3 | 2 1 | 26 | | 0.913623 |
| 1 3 | 3 1 | 27 | | 0.278073 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.028054 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.042162 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7844 %
Double Excitation Contribution (+/-): 0.2260 % / 0.9897 %
||T1||/||T2|| : 9.0146
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 | | -0.259518 |
| 1 3 | 3 1 | 27 | | 0.948162 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.031524 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026720 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022051
*******************************************************************************
--------------------------
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 0.5990735426 16.3016203368
2 0.6005345237 16.3413756561
3 0.6412137033 17.4483124403
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.721335516540876
@@ 4 2 -459.719874535394752
@@ 4 3 -459.679195355838488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7588 %
Double Excitation Contribution : 4.2412 %
||T1||/||T2|| : 4.7516
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 | | 0.683095 |
| 3 2 | 1 1 | 9 | | 0.683095 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.056185 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044632 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044632 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.056185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9468 %
Double Excitation Contribution : 4.0532 %
||T1||/||T2|| : 4.8654
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 | | 0.677183 |
| 3 2 | 1 1 | 9 | | -0.677183 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.041943 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.041943 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.041943 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.041943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.040265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7807 %
Double Excitation Contribution : 4.2193 %
||T1||/||T2|| : 4.7645
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 | | -0.674599 |
| 3 2 | 2 1 | 10 | | 0.674577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010274 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.008479 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.010273 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011087 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.008479 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011088 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009538 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009539 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.012849 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.016459 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.013430 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.039587 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.017877 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009436 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.039587 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009436 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.010029 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.017252 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.010029 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.017252 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.039588 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.010029 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009436 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.017252 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.012850 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.013430 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.016460 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.039588 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010029 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.017877 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009436 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.017253 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.034610 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.013147 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.014989 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.034610 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.013147 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.014989 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.009836 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.034610 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.034611 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.013147 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.013147 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.014989 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.014989 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.009836 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.009836 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.009836 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011018 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011690 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.011797 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.026773 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.013288 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011018 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.012896 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.008858 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.012858 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.026774 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.009430 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011690 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.030458 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.010474 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009365 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016006 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.009444 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016006 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011691 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.026773 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011018 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.014184 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.013376 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.018130 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.014209 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011751 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.010394 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010354 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.013182 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.010474 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016006 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.027611 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.017005 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016006 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010850 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.009430 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011691 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.011797 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.014184 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.013376 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.026774 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.013288 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.010394 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011018 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009365 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016006 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010354 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.027612 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.017006 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.012897 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.009444 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.013182 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.010474 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.018131 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.014209 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011752 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016006 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.030459 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.010474 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.008858 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.012858 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016006 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016006 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.008216
*******************************************************************************
--------------------------
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 0.5799896902 15.7823222974
2 0.6018460213 16.3770633200
3 0.6163275155 16.7711248244
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.740419368922403
@@ 4 2 -459.718563037837782
@@ 4 3 -459.704081543573295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0009 %
Double Excitation Contribution (+/-): 0.1814 % / 0.8177 %
||T1||/||T2|| : 9.9545
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 | | 0.682862 |
| 3 2 | 1 1 | 9 | | 0.682862 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.011303 |
| 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.005988 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005419 |
| 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.005988 |
| 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004619 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005419 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.011303 |
| 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004619 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.006174 |
| 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.007856 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.005646 |
| 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.008331 |
| 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | 0.012102 |
| 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | -0.007220 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | 0.007389 |
| 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | -0.016996 |
| 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | 0.005766 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.004591 |
| 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | 0.005381 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | 0.007389 |
| 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | 0.016996 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.004591 |
| 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | -0.005381 |
| 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | -0.005766 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.006174 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.005646 |
| 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.007856 |
| 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.008331 |
| 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | 0.012102 |
| 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | 0.007220 |
| 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.006940 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005538 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.007883 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.006800 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.012894 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.013421 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006117 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.005918 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.007883 |
| 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.013421 |
| 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.006940 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.005918 |
| 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006032 |
| 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006032 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.019646 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005380 |
| 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004444 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | -0.005386 |
| 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | -0.012069 |
| 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004606 |
| 4 1 1 1 | 2 21 1 2 | 2 42 | (-) 3175 | -0.004141 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | 0.009901 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.015535 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008634 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.009801 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | 0.006116 |
| 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | -0.010167 |
| 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | -0.004481 |
| 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006233 |
| 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005532 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.015231 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | 0.009901 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.015535 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.015231 |
| 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005333 |
| 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006834 |
| 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | -0.009959 |
| 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004298 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.005860 |
| 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.005899 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | 0.004134 |
| 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | -0.005786 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | 0.005386 |
| 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | 0.012069 |
| 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004606 |
| 2 1 3 1 | 1 19 1 1 | 19 19 | (-) 2548 | 0.004060 |
| 2 1 3 1 | 8 19 1 1 | 26 19 | (-) 2555 | 0.004141 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007621 |
| 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005333 |
| 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006834 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004324 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.008248 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.005903 |
| 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005181 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.004338 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.007030 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004612 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005543 |
| 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | -0.009959 |
| 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004298 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.005860 |
| 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.005899 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | 0.004134 |
| 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | -0.005786 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008634 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.009801 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | 0.006116 |
| 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | -0.010167 |
| 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | 0.004481 |
| 2 1 3 1 | 5 20 1 2 | 23 41 | (-) 3168 | 0.004060 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.019646 |
| 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006233 |
| 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005532 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004324 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.004338 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.007030 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004612 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005543 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007621 |
| 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004444 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.008248 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.005903 |
| 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005181 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.003998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7427 %
Double Excitation Contribution (+/-): 0.1917 % / 1.0657 %
||T1||/||T2|| : 8.8619
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 | | -0.689952 |
| 3 2 | 1 1 | 9 | | 0.689952 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.026804 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.026804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0001 %
Double Excitation Contribution (+/-): 0.1499 % / 0.8500 %
||T1||/||T2|| : 9.9503
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 | | 0.678837 |
| 3 2 | 2 1 | 10 | | 0.678836 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020011 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.3204090591068507
Iter. 1: Coupled cluster CC3 energy : -460.3281511543248712
Iter. 2: Coupled cluster CC3 energy : -460.3285436900561081
Iter. 3: Coupled cluster CC3 energy : -460.3286820813553959
Iter. 4: Coupled cluster CC3 energy : -460.3286905438406507
Iter. 5: Coupled cluster CC3 energy : -460.3286885216085125
Iter. 6: Coupled cluster CC3 energy : -460.3286883987357214
Iter. 7: Coupled cluster CC3 energy : -460.3286883464469383
Iter. 8: Coupled cluster CC3 energy : -460.3286882848730670
Iter. 9: Coupled cluster CC3 energy : -460.3286882810159568
CC3 energy converged to within 0.10D-07 is -460.328688281016
Final 2-norm of the CC vector function: 3.17701270D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0941353486
Total RSTAR energy: -460.3204090591
Total CC3 energy: -460.3286882810
+--------------------------------------------+
! 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= 0.611739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4213151093 11.4645673119
2 0.5970205517 16.2457556142
3 0.6091289928 16.5752430554
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.907373171742961
@@ 1 2 -459.731667729291985
@@ 1 3 -459.719559288256619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6371 %
Double Excitation Contribution : 5.3629 %
||T1||/||T2|| : 4.2008
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 | | 0.941213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047199 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.089222 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.057774 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049020 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.047796 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.047796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.194563
Printed all double excitations greater than 0.046316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4737 %
Double Excitation Contribution : 4.5263 %
||T1||/||T2|| : 4.5927
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 | | 0.683047 |
| 3 3 | 1 1 | 53 | | -0.683047 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054706 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2534 %
Double Excitation Contribution : 6.7466 %
||T1||/||T2|| : 3.7178
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 | | 0.840868 |
| 1 1 | 3 2 | 24 | | 0.213221 |
| 2 2 | 2 1 | 44 | | -0.274012 |
| 3 3 | 2 1 | 54 | | -0.274012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.062837 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.100938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.193136
Printed all double excitations greater than 0.051948
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= 0.609129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421319 11.464661
2 0.597022 16.245797
3 0.609133 16.575348
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.719555428592116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6372 %
Double Excitation Contribution : 5.3628 %
||T1||/||T2|| : 4.2008
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 | | 0.941214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047200 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.089222 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.057774 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049020 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.047796 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.047796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.194563
Printed all double excitations greater than 0.046316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4737 %
Double Excitation Contribution : 4.5263 %
||T1||/||T2|| : 4.5927
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 | | 0.683047 |
| 3 3 | 1 1 | 53 | | -0.683047 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054706 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2534 %
Double Excitation Contribution : 6.7466 %
||T1||/||T2|| : 3.7178
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 | | 0.840868 |
| 1 1 | 3 2 | 24 | | 0.213220 |
| 2 2 | 2 1 | 44 | | -0.274013 |
| 3 3 | 2 1 | 54 | | -0.274013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.062837 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.100938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.193136
Printed all double excitations greater than 0.051948
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= 0.597022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421344 11.465341
2 0.597039 16.246245
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.731649734040957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6413 %
Double Excitation Contribution : 5.3587 %
||T1||/||T2|| : 4.2025
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 | | 0.941234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047181 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.089171 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.057749 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049006 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.047772 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.047772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4820 %
Double Excitation Contribution : 4.5180 %
||T1||/||T2|| : 4.5972
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 | | 0.683079 |
| 3 3 | 1 1 | 53 | | -0.683079 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054677 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421671 11.474238
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421670 11.474227
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.907018172311268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7040 %
Double Excitation Contribution : 5.2960 %
||T1||/||T2|| : 4.2287
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 | | 0.941544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.046931 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.088211 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.057452 |
| 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048705 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.047502 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.047502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046026
--------------------------
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= 0.560926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031392454 8.2488384759
2 0.5507075471 14.9855146520
3 0.5597305538 15.2310431547
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.025549035608833
@@ 1 2 -459.777980733895504
@@ 1 3 -459.768957727171482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1082 %
Double Excitation Contribution (+/-): 0.1800 % / 0.7118 %
||T1||/||T2|| : 10.5417
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 | | 0.923056 |
| 1 1 | 2 2 | 23 | | -0.301059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.020363 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025659 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021189 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0873 %
Double Excitation Contribution (+/-): 0.2753 % / 0.6373 %
||T1||/||T2|| : 10.4197
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 | | 0.657957 |
| 3 3 | 1 1 | 53 | | 0.657952 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023153 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023153 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8847 %
Double Excitation Contribution (+/-): 0.2460 % / 0.8693 %
||T1||/||T2|| : 9.4159
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 | | 0.272294 |
| 1 1 | 2 2 | 23 | | 0.839512 |
| 2 2 | 2 1 | 44 | | 0.222865 |
| 3 3 | 2 1 | 54 | | 0.222867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.026792 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.021518 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.021518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021122
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= 0.559731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303139 8.248837
2 0.550707 14.985511
3 0.559731 15.231045
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.768957672531030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1082 %
Double Excitation Contribution (+/-): 0.1800 % / 0.7118 %
||T1||/||T2|| : 10.5417
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 | | 0.923056 |
| 1 1 | 2 2 | 23 | | -0.301058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.020363 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025659 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021189 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0873 %
Double Excitation Contribution (+/-): 0.2753 % / 0.6373 %
||T1||/||T2|| : 10.4197
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 | | 0.657957 |
| 3 3 | 1 1 | 53 | | 0.657952 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023153 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023153 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8847 %
Double Excitation Contribution (+/-): 0.2460 % / 0.8693 %
||T1||/||T2|| : 9.4159
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 | | 0.272293 |
| 1 1 | 2 2 | 23 | | 0.839513 |
| 2 2 | 2 1 | 44 | | 0.222866 |
| 3 3 | 2 1 | 54 | | 0.222868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.026792 |
| 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.021518 |
| 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.021518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021122
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= 0.550707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303139 8.248826
2 0.550706 14.985485
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.777981824774997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1082 %
Double Excitation Contribution (+/-): 0.1800 % / 0.7118 %
||T1||/||T2|| : 10.5417
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 | | 0.923056 |
| 1 1 | 2 2 | 23 | | -0.301058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.020363 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025659 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021189 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0873 %
Double Excitation Contribution (+/-): 0.2753 % / 0.6373 %
||T1||/||T2|| : 10.4197
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 | | 0.657957 |
| 3 3 | 1 1 | 53 | | 0.657952 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023153 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023153 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019107
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303329 8.254005
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303329 8.254004
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.025359190335564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1185 %
Double Excitation Contribution (+/-): 0.1778 % / 0.7036 %
||T1||/||T2|| : 10.6042
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 | | 0.923087 |
| 1 1 | 2 2 | 23 | | -0.301093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.020139 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025468 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021056 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018777
*******************************************************************************
--------------------------
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= 0.551198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2448068588 6.6615334911
2 0.4722508937 12.8506005111
3 0.5487403758 14.9319851974
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.083881422248908
@@ 2 2 -459.856437387348478
@@ 2 3 -459.779947905215693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6128 %
Double Excitation Contribution : 7.3872 %
||T1||/||T2|| : 3.5407
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 | | 0.928674 |
| 1 2 | 2 1 | 22 | | -0.198419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.146578 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.063058 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.056684 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.063183 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7975 %
Double Excitation Contribution : 6.2025 %
||T1||/||T2|| : 3.8888
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 | | 0.196437 |
| 1 2 | 2 1 | 22 | | 0.918637 |
| 1 2 | 3 1 | 23 | | 0.197272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.105314 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.052087 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.052131 |
| 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | 0.049839 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.082922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7587 %
Double Excitation Contribution : 5.2413 %
||T1||/||T2|| : 4.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.948129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.068631 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087853 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
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= 0.548740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244811 6.661648
2 0.472251 12.850602
3 0.548742 14.932027
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.779946365975604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6128 %
Double Excitation Contribution : 7.3872 %
||T1||/||T2|| : 3.5407
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 | | 0.928676 |
| 1 2 | 2 1 | 22 | | -0.198410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.146578 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.063057 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.056684 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.063183 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7975 %
Double Excitation Contribution : 6.2025 %
||T1||/||T2|| : 3.8888
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 | | 0.196424 |
| 1 2 | 2 1 | 22 | | 0.918640 |
| 1 2 | 3 1 | 23 | | 0.197267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.105315 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.052088 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.052131 |
| 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | 0.049840 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.082922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7587 %
Double Excitation Contribution : 5.2413 %
||T1||/||T2|| : 4.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.948132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.068630 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087854 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
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= 0.472251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244976 6.666123
2 0.472330 12.852744
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.856358607616357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6614 %
Double Excitation Contribution : 7.3386 %
||T1||/||T2|| : 3.5534
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 | | 0.928977 |
| 1 2 | 2 1 | 22 | | -0.198237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.145720 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.062805 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.056508 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.063053 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192522
Printed all double excitations greater than 0.054180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8411 %
Double Excitation Contribution : 6.1589 %
||T1||/||T2|| : 3.9034
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 | | 0.196279 |
| 1 2 | 2 1 | 22 | | 0.918905 |
| 1 2 | 3 1 | 23 | | 0.197264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.104575 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.051873 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.051831 |
| 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | 0.049708 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.082547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193743
Printed all double excitations greater than 0.049634
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245432 6.678548
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245431 6.678529
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.083256847666405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7835 %
Double Excitation Contribution : 7.2165 %
||T1||/||T2|| : 3.5857
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 | | 0.929732 |
| 1 2 | 2 1 | 22 | | -0.197813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.143555 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.062159 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.056043 |
| 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.062711 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053727
*******************************************************************************
--------------------------
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= 0.535665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2253938983 6.1332799661
2 0.4531584346 12.3310682719
3 0.5334064884 14.5147288970
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.103294382685306
@@ 2 2 -459.875529846413883
@@ 2 3 -459.795281792575565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2924 %
Double Excitation Contribution (+/-): 0.2137 % / 1.4940 %
||T1||/||T2|| : 7.5868
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 | | 0.944668 |
| 1 2 | 2 1 | 22 | | -0.241881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.062417 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029935 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026900 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3451 %
Double Excitation Contribution (+/-): 0.3605 % / 1.2944 %
||T1||/||T2|| : 7.7089
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 | | 0.221215 |
| 1 2 | 2 1 | 22 | | 0.912688 |
| 1 2 | 3 1 | 23 | | 0.275372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.035902 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.051381 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026294 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4241 %
Double Excitation Contribution (+/-): 0.2800 % / 1.2959 %
||T1||/||T2|| : 7.9029
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 | | -0.259408 |
| 1 2 | 3 1 | 23 | | 0.946347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.049438 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033324 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025107
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= 0.533406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225393 6.133267
2 0.453155 12.330974
3 0.533405 14.514696
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.795283002533040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2924 %
Double Excitation Contribution (+/-): 0.2137 % / 1.4940 %
||T1||/||T2|| : 7.5868
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 | | 0.944670 |
| 1 2 | 2 1 | 22 | | -0.241872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.062418 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029935 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026900 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3451 %
Double Excitation Contribution (+/-): 0.3605 % / 1.2944 %
||T1||/||T2|| : 7.7089
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 | | 0.221202 |
| 1 2 | 2 1 | 22 | | 0.912696 |
| 1 2 | 3 1 | 23 | | 0.275358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.035902 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.051381 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026295 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4241 %
Double Excitation Contribution (+/-): 0.2800 % / 1.2959 %
||T1||/||T2|| : 7.9029
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 | | -0.259387 |
| 1 2 | 3 1 | 23 | | 0.946353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.049438 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033324 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025107
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= 0.453155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225527 6.136902
2 0.453214 12.332583
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.875474189011584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3038 %
Double Excitation Contribution (+/-): 0.2123 % / 1.4840 %
||T1||/||T2|| : 7.6128
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 | | 0.944779 |
| 1 2 | 2 1 | 22 | | -0.241716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.062040 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029829 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026820 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3588 %
Double Excitation Contribution (+/-): 0.3564 % / 1.2848 %
||T1||/||T2|| : 7.7416
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 | | 0.221075 |
| 1 2 | 2 1 | 22 | | 0.912824 |
| 1 2 | 3 1 | 23 | | 0.275293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.035573 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.051050 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026139 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025621
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225879 6.146492
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225879 6.146492
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.102808842173602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3324 %
Double Excitation Contribution (+/-): 0.2091 % / 1.4585 %
||T1||/||T2|| : 7.6789
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 | | 0.945027 |
| 1 2 | 2 1 | 22 | | -0.241381 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.061030 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029520 |
| 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026597 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025827
*******************************************************************************
--------------------------
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= 0.551198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2448068588 6.6615334911
2 0.4722508937 12.8506005111
3 0.5487403758 14.9319851974
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.083881422248908
@@ 3 2 -459.856437387348478
@@ 3 3 -459.779947905215693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6128 %
Double Excitation Contribution : 7.3872 %
||T1||/||T2|| : 3.5407
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 | | 0.928674 |
| 1 3 | 2 1 | 26 | | -0.198419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.063183 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056976 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.146578 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.063058 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.056684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7975 %
Double Excitation Contribution : 6.2025 %
||T1||/||T2|| : 3.8888
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 | | 0.196437 |
| 1 3 | 2 1 | 26 | | 0.918637 |
| 1 3 | 3 1 | 27 | | 0.197272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.052131 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.105314 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.052087 |
| 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | 0.049839 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.082922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7587 %
Double Excitation Contribution : 5.2413 %
||T1||/||T2|| : 4.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.948129 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.068631 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058658 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
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= 0.548740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244811 6.661648
2 0.472251 12.850602
3 0.548742 14.932027
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.779946365975604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6128 %
Double Excitation Contribution : 7.3872 %
||T1||/||T2|| : 3.5407
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 | | 0.928676 |
| 1 3 | 2 1 | 26 | | -0.198410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.063183 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056976 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.146578 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.063057 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.056684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7975 %
Double Excitation Contribution : 6.2025 %
||T1||/||T2|| : 3.8888
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 | | 0.196424 |
| 1 3 | 2 1 | 26 | | 0.918640 |
| 1 3 | 3 1 | 27 | | 0.197267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.052131 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.105315 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.052088 |
| 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | 0.049840 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.082922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7587 %
Double Excitation Contribution : 5.2413 %
||T1||/||T2|| : 4.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.948132 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.068630 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058658 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
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= 0.472251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244976 6.666123
2 0.472330 12.852744
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.856358607616357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6614 %
Double Excitation Contribution : 7.3386 %
||T1||/||T2|| : 3.5534
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 | | 0.928977 |
| 1 3 | 2 1 | 26 | | -0.198237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.063053 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056722 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.145720 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.062805 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.056508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192522
Printed all double excitations greater than 0.054180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8411 %
Double Excitation Contribution : 6.1589 %
||T1||/||T2|| : 3.9034
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 | | 0.196279 |
| 1 3 | 2 1 | 26 | | 0.918905 |
| 1 3 | 3 1 | 27 | | 0.197264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.051831 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.104575 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.051873 |
| 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | 0.049708 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.082547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193743
Printed all double excitations greater than 0.049634
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245432 6.678548
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245431 6.678529
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.083256847666405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7835 %
Double Excitation Contribution : 7.2165 %
||T1||/||T2|| : 3.5857
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 | | 0.929732 |
| 1 3 | 2 1 | 26 | | -0.197813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.062711 |
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056117 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.143555 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.062159 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.056043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053727
*******************************************************************************
--------------------------
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= 0.535665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2253938983 6.1332799661
2 0.4531584346 12.3310682719
3 0.5334064884 14.5147288970
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.103294382685306
@@ 3 2 -459.875529846413883
@@ 3 3 -459.795281792575565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2924 %
Double Excitation Contribution (+/-): 0.2137 % / 1.4940 %
||T1||/||T2|| : 7.5868
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 | | 0.944668 |
| 1 3 | 2 1 | 26 | | -0.241881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032096 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.062417 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029935 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3451 %
Double Excitation Contribution (+/-): 0.3605 % / 1.2944 %
||T1||/||T2|| : 7.7089
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 | | 0.221215 |
| 1 3 | 2 1 | 26 | | 0.912688 |
| 1 3 | 3 1 | 27 | | 0.275372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026294 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.035902 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.051381 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4241 %
Double Excitation Contribution (+/-): 0.2800 % / 1.2959 %
||T1||/||T2|| : 7.9029
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 | | -0.259408 |
| 1 3 | 3 1 | 27 | | 0.946347 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.049438 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030067 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025107
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= 0.533406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225393 6.133267
2 0.453155 12.330974
3 0.533405 14.514696
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.795283002533040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2924 %
Double Excitation Contribution (+/-): 0.2137 % / 1.4940 %
||T1||/||T2|| : 7.5868
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 | | 0.944670 |
| 1 3 | 2 1 | 26 | | -0.241872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032096 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.062418 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029935 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3451 %
Double Excitation Contribution (+/-): 0.3605 % / 1.2944 %
||T1||/||T2|| : 7.7089
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 | | 0.221202 |
| 1 3 | 2 1 | 26 | | 0.912696 |
| 1 3 | 3 1 | 27 | | 0.275358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026295 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.035902 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.051381 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4241 %
Double Excitation Contribution (+/-): 0.2800 % / 1.2959 %
||T1||/||T2|| : 7.9029
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 | | -0.259387 |
| 1 3 | 3 1 | 27 | | 0.946353 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.049438 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030067 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025107
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= 0.453155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225527 6.136902
2 0.453214 12.332583
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.875474189011641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3038 %
Double Excitation Contribution (+/-): 0.2123 % / 1.4840 %
||T1||/||T2|| : 7.6128
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 | | 0.944779 |
| 1 3 | 2 1 | 26 | | -0.241716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031934 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.062040 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029829 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3588 %
Double Excitation Contribution (+/-): 0.3564 % / 1.2848 %
||T1||/||T2|| : 7.7416
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 | | 0.221075 |
| 1 3 | 2 1 | 26 | | 0.912824 |
| 1 3 | 3 1 | 27 | | 0.275293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026139 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.035573 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.051050 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025621
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225879 6.146492
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225879 6.146492
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.102808842173602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3324 %
Double Excitation Contribution (+/-): 0.2091 % / 1.4585 %
||T1||/||T2|| : 7.6789
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 | | 0.945027 |
| 1 3 | 2 1 | 26 | | -0.241381 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031563 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.061030 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029520 |
| 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025827
*******************************************************************************
--------------------------
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= 0.641214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5969835146 16.2447477832
2 0.5986850412 16.2910486758
3 0.6399640501 17.4143076489
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.731704766400867
@@ 4 2 -459.730003239855989
@@ 4 3 -459.688724230876232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6046 %
Double Excitation Contribution : 5.3954 %
||T1||/||T2|| : 4.1874
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 | | 0.679956 |
| 3 2 | 1 1 | 9 | | 0.679956 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.058834 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059284 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049761 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049761 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2582 %
Double Excitation Contribution : 4.7418 %
||T1||/||T2|| : 4.4821
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 | | 0.675469 |
| 3 2 | 1 1 | 9 | | -0.675469 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.046690 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.046690 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046690 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.046690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1019 %
Double Excitation Contribution : 4.8981 %
||T1||/||T2|| : 4.4064
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 | | -0.672695 |
| 3 2 | 2 1 | 10 | | 0.672695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010359 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.008886 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.010359 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011369 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.008886 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011369 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009505 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009505 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.014289 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017903 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.013360 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.041560 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.018344 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009582 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.041560 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009582 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.010718 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.017507 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.010718 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.017507 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.041560 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.010718 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009582 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.017507 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.014289 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.013360 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017903 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.041560 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010718 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.018344 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009582 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.017507 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.041566 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.015608 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.017011 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.041566 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.015608 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.017011 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.010388 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.041566 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.041566 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.015608 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.015608 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.017011 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.017011 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.010388 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.010388 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.010388 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011109 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.012871 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.011562 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.028230 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.013815 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011109 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.013874 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.009888 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.014271 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.028230 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.010369 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.012871 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.033111 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.012328 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.009298 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009547 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016054 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.009596 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016054 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.012870 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.028230 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011109 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.015253 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014402 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.023346 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.017199 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.013482 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.010923 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010436 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.015208 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.012328 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016054 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.030475 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.018520 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016054 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010974 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.010369 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.012870 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.011561 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.015253 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014402 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.028230 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.013815 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.010923 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011109 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.009298 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009547 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016054 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010436 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.030475 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.018520 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.013874 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.009596 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.015208 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.012328 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.023346 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.017199 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.013482 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016054 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.033111 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.012328 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.009888 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.014271 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016054 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016054 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.008853
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= 0.639964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.596985 16.244779
2 0.598686 16.291068
3 0.639965 17.414330
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.688723414651122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6046 %
Double Excitation Contribution : 5.3954 %
||T1||/||T2|| : 4.1874
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 | | 0.679956 |
| 3 2 | 1 1 | 9 | | 0.679956 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.058834 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059284 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049761 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049761 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2582 %
Double Excitation Contribution : 4.7418 %
||T1||/||T2|| : 4.4821
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 | | 0.675469 |
| 3 2 | 1 1 | 9 | | -0.675469 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.046690 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.046690 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046690 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.046690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1019 %
Double Excitation Contribution : 4.8981 %
||T1||/||T2|| : 4.4064
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 | | -0.672695 |
| 3 2 | 2 1 | 10 | | 0.672695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010359 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.008886 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.010359 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011369 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.008886 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011369 |
| 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009505 |
| 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009505 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.014289 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017903 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.013360 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.041560 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.018344 |
| 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009582 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.041560 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009582 |
| 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.010718 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.017507 |
| 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.010718 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.017507 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.041560 |
| 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.010718 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009582 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.017507 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.014289 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.013360 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017903 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.041560 |
| 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010718 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.018344 |
| 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009582 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.017507 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.041566 |
| 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.015608 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.017011 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.041566 |
| 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.015608 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.017011 |
| 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.010388 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.041566 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.041566 |
| 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.015608 |
| 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.015608 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.017011 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.017011 |
| 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.010388 |
| 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.010388 |
| 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.010388 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011109 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.012871 |
| 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.011562 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.028230 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.013815 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011109 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.013874 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.009888 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.014271 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.028230 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.010369 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.012871 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.033111 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.012328 |
| 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.009298 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009547 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016054 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.009596 |
| 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016054 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.012870 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.028230 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011109 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.015253 |
| 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014402 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.023346 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.017199 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.013482 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.010923 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010436 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.015208 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.012328 |
| 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016054 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.030475 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.018520 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016054 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010974 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.010369 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.012870 |
| 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.011561 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.015253 |
| 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014402 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.028230 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.013815 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.010923 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011109 |
| 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.009298 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009547 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016054 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010436 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.030475 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.018520 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.013874 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.009596 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.015208 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.012328 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.023346 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.017199 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.013482 |
| 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016054 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.033111 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.012328 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.009888 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.014271 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016054 |
| 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016054 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.008853
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= 0.598686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597038 16.246244
2 0.598725 16.292135
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.729963311384040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6492 %
Double Excitation Contribution : 5.3508 %
||T1||/||T2|| : 4.2058
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 | | 0.680110 |
| 3 2 | 1 1 | 9 | | 0.680110 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.056824 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059226 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049666 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049666 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194576
Printed all double excitations greater than 0.046263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2699 %
Double Excitation Contribution : 4.7301 %
||T1||/||T2|| : 4.4879
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 | | 0.675511 |
| 3 2 | 1 1 | 9 | | -0.675511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.046602 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.046602 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046602 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.046602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043498
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.597038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.597040 16.246284
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.731648311061008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6492 %
Double Excitation Contribution : 5.3508 %
||T1||/||T2|| : 4.2058
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 | | 0.680110 |
| 3 2 | 1 1 | 9 | | 0.680110 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.056824 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059226 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049666 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049666 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194576
Printed all double excitations greater than 0.046263
*******************************************************************************
--------------------------
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= 0.616328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5785098369 15.7420534416
2 0.5985739915 16.2880268606
3 0.6090583852 16.5733217272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.750178444097912
@@ 4 2 -459.730114289523556
@@ 4 3 -459.719629895771675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8212 %
Double Excitation Contribution (+/-): 0.2158 % / 0.9630 %
||T1||/||T2|| : 9.1560
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 | | 0.683962 |
| 3 2 | 1 1 | 9 | | 0.683962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022096 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8086 %
Double Excitation Contribution (+/-): 0.2248 % / 5.9666 %
||T1||/||T2|| : 3.8925
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 | | -0.678812 |
| 3 2 | 1 1 | 9 | | 0.678812 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.189629 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | -0.059988 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.193710
Printed all double excitations greater than 0.049765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6789 %
Double Excitation Contribution (+/-): 0.4227 % / 44.8984 %
||T1||/||T2|| : 1.0984
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 | | -0.448098 |
| 2 3 | 2 1 | 20 | | -0.267641 |
| 3 2 | 1 1 | 9 | | 0.448098 |
| 3 2 | 2 1 | 10 | | 0.267641 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.590042 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.150778 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.150778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.147890
Printed all double excitations greater than 0.134642
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= 0.609058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578508 15.742014
2 0.598629 16.289525
3 0.609336 16.580875
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= 0.609336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578508 15.742015
2 0.598627 16.289473
3 0.609326 16.580614
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.719361897049566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8212 %
Double Excitation Contribution (+/-): 0.2158 % / 0.9630 %
||T1||/||T2|| : 9.1560
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 | | 0.683962 |
| 3 2 | 1 1 | 9 | | 0.683962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022096 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0816 %
Double Excitation Contribution (+/-): 0.2251 % / 5.6933 %
||T1||/||T2|| : 3.9870
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 | | -0.679642 |
| 3 2 | 1 1 | 9 | | 0.679642 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.183939 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | -0.058546 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | -0.058546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.5470 %
Double Excitation Contribution (+/-): 0.4250 % / 46.0280 %
||T1||/||T2|| : 1.0736
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 | | -0.440372 |
| 2 3 | 2 1 | 20 | | -0.269893 |
| 3 2 | 1 1 | 9 | | 0.440372 |
| 3 2 | 2 1 | 10 | | 0.269893 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.597410 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.153097 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.153097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.146352
Printed all double excitations greater than 0.136313
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= 0.598627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578506 15.741958
2 0.598727 16.292178
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.729961727394766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8212 %
Double Excitation Contribution (+/-): 0.2158 % / 0.9630 %
||T1||/||T2|| : 9.1560
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 | | 0.683962 |
| 3 2 | 1 1 | 9 | | 0.683962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022096 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4431 %
Double Excitation Contribution (+/-): 0.2252 % / 5.3317 %
||T1||/||T2|| : 4.1226
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 | | -0.680741 |
| 3 2 | 1 1 | 9 | | 0.680741 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.176195 |
| 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | -0.056505 |
| 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | -0.056505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194364
Printed all double excitations greater than 0.047146
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578542 15.742919
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.750146629900996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.2152 % / 0.9612 %
||T1||/||T2|| : 9.1652
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 | | 0.683970 |
| 3 2 | 1 1 | 9 | | 0.683970 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022068 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0941353486
Total MP2 energy: -460.2998207373
Total CC2 energy: -460.3005546911
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4274518 | 11.63155 | 93814.819 | 97.10 |
| ^1A1 | 2 | 0.6047272 | 16.45546 | 132722.274 | 97.70 |
| ^1A1 | 3 | 0.6172196 | 16.79540 | 135464.049 | 96.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3052073 | 8.30511 | 66985.253 | 99.45 |
| ^3A1 | 2 | 0.5540511 | 15.07650 | 121600.161 | 99.45 |
| ^3A1 | 3 | 0.5634690 | 15.33277 | 123667.152 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2545000 | 6.92530 | 55856.294 | 96.40 |
| ^1B1 | 2 | 0.4781179 | 13.01025 | 104934.753 | 96.36 |
| ^1B1 | 3 | 0.5558841 | 15.12638 | 122002.450 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2315213 | 6.30001 | 50813.045 | 99.06 |
| ^3B1 | 2 | 0.4572391 | 12.44211 | 100352.378 | 98.94 |
| ^3B1 | 3 | 0.5392534 | 14.67383 | 118352.450 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2545000 | 6.92530 | 55856.294 | 96.40 |
| ^1B2 | 2 | 0.4781179 | 13.01025 | 104934.753 | 96.36 |
| ^1B2 | 3 | 0.5558841 | 15.12638 | 122002.450 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2315213 | 6.30001 | 50813.045 | 99.06 |
| ^3B2 | 2 | 0.4572391 | 12.44211 | 100352.378 | 98.94 |
| ^3B2 | 3 | 0.5392534 | 14.67383 | 118352.450 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6047273 | 16.45547 | 132722.306 | 97.29 |
| ^1A2 | 2 | 0.6066786 | 16.50856 | 133150.558 | 97.41 |
| ^1A2 | 3 | 0.6488618 | 17.65643 | 142408.706 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5838802 | 15.88819 | 128146.884 | 99.28 |
| ^3A2 | 2 | 0.6086077 | 16.56106 | 133573.948 | 99.17 |
| ^3A2 | 3 | 0.6211650 | 16.90276 | 136329.966 | 99.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8731029203
2 ^1A1 -459.6958275099
3 ^1A1 -459.6833350615
1 ^3A1 -459.9953474191
2 ^3A1 -459.7465035854
3 ^3A1 -459.7370856807
1 ^1B1 -460.0460546861
2 ^1B1 -459.8224367732
3 ^1B1 -459.7446706211
1 ^3B1 -460.0690334190
2 ^3B1 -459.8433156086
3 ^3B1 -459.7613012440
1 ^1B2 -460.0460546861
2 ^1B2 -459.8224367732
3 ^1B2 -459.7446706211
1 ^3B2 -460.0690334190
2 ^3B2 -459.8433156086
3 ^3B2 -459.7613012440
1 ^1A2 -459.6958273635
2 ^1A2 -459.6938761020
3 ^1A2 -459.6516928757
1 ^3A2 -459.7166745200
2 ^3A2 -459.6919469972
3 ^3A2 -459.6793896558
Total SCF energy: -460.0941353486
Total RSTAR energy: -460.3005546911
Total CCSD energy: -460.3204090591
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4245079 | 11.55145 | 93168.708 | 95.47 |
| ^1A1 | 2 | 0.5990733 | 16.30161 | 131481.382 | 96.37 |
| ^1A1 | 3 | 0.6117394 | 16.64628 | 134261.284 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3031343 | 8.24871 | 66530.298 | 99.22 |
| ^3A1 | 2 | 0.5516203 | 15.01035 | 121066.655 | 99.22 |
| ^3A1 | 3 | 0.5609261 | 15.26357 | 123109.042 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2491463 | 6.77962 | 54681.297 | 93.98 |
| ^1B1 | 2 | 0.4748424 | 12.92112 | 104215.858 | 94.96 |
| ^1B1 | 3 | 0.5511978 | 14.99885 | 120973.926 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2283278 | 6.21312 | 50112.158 | 98.60 |
| ^3B1 | 2 | 0.4549547 | 12.37995 | 99851.017 | 98.69 |
| ^3B1 | 3 | 0.5356655 | 14.57620 | 117564.981 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2491463 | 6.77962 | 54681.297 | 93.98 |
| ^1B2 | 2 | 0.4748424 | 12.92112 | 104215.858 | 94.96 |
| ^1B2 | 3 | 0.5511978 | 14.99885 | 120973.926 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2283278 | 6.21312 | 50112.158 | 98.60 |
| ^3B2 | 2 | 0.4549547 | 12.37995 | 99851.017 | 98.69 |
| ^3B2 | 3 | 0.5356655 | 14.57620 | 117564.981 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5990735 | 16.30162 | 131481.444 | 95.76 |
| ^1A2 | 2 | 0.6005345 | 16.34138 | 131802.092 | 95.95 |
| ^1A2 | 3 | 0.6412137 | 17.44831 | 140730.140 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5799897 | 15.78232 | 127293.022 | 99.00 |
| ^3A2 | 2 | 0.6018460 | 16.37706 | 132089.932 | 98.74 |
| ^3A2 | 3 | 0.6163275 | 16.77112 | 135268.253 | 99.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8959011887
2 ^1A1 -459.7213357993
3 ^1A1 -459.7086696308
1 ^3A1 -460.0172747135
2 ^3A1 -459.7687887879
3 ^3A1 -459.7594829860
1 ^1B1 -460.0712627356
2 ^1B1 -459.8455666674
3 ^1B1 -459.7692112919
1 ^3B1 -460.0920812628
2 ^3B1 -459.8654543459
3 ^3B1 -459.7847435852
1 ^1B2 -460.0712627356
2 ^1B2 -459.8455666674
3 ^1B2 -459.7692112919
1 ^3B2 -460.0920812628
2 ^3B2 -459.8654543459
3 ^3B2 -459.7847435852
1 ^1A2 -459.7213355165
2 ^1A2 -459.7198745354
3 ^1A2 -459.6791953558
1 ^3A2 -459.7404193689
2 ^3A2 -459.7185630378
3 ^3A2 -459.7040815436
Total SCF energy: -460.0941353486
Total RSTAR energy: -460.3204090591
Total CC3 energy: -460.3286882810
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4216701 | 11.47423 | 92545.891 | 94.70 |
| ^1A1 | 2 | 0.5970385 | 16.24625 | 131034.814 | 95.48 |
| ^1A1 | 3 | 0.6091329 | 16.57535 | 133689.207 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3033291 | 8.25400 | 66573.040 | 99.12 |
| ^3A1 | 2 | 0.5507065 | 14.98548 | 120866.095 | 99.09 |
| ^3A1 | 3 | 0.5597306 | 15.23104 | 122846.668 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2454314 | 6.67853 | 53865.973 | 92.78 |
| ^1B1 | 2 | 0.4723297 | 12.85274 | 103664.380 | 93.84 |
| ^1B1 | 3 | 0.5487419 | 14.93203 | 120434.928 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2258794 | 6.14649 | 49574.806 | 98.33 |
| ^3B1 | 2 | 0.4532141 | 12.33258 | 99468.995 | 98.36 |
| ^3B1 | 3 | 0.5334053 | 14.51470 | 117068.926 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2454314 | 6.67853 | 53865.973 | 92.78 |
| ^1B2 | 2 | 0.4723297 | 12.85274 | 103664.380 | 93.84 |
| ^1B2 | 3 | 0.5487419 | 14.93203 | 120434.928 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2258794 | 6.14649 | 49574.806 | 98.33 |
| ^3B2 | 2 | 0.4532141 | 12.33258 | 99468.995 | 98.36 |
| ^3B2 | 3 | 0.5334053 | 14.51470 | 117068.926 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5970400 | 16.24628 | 131035.126 | 94.65 |
| ^1A2 | 2 | 0.5987250 | 16.29214 | 131404.941 | 95.27 |
| ^1A2 | 3 | 0.6399649 | 17.41433 | 140456.052 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5785417 | 15.74292 | 126975.214 | 98.82 |
| ^3A2 | 2 | 0.5987266 | 16.29218 | 131405.288 | 94.44 |
| ^3A2 | 3 | 0.6093264 | 16.58061 | 133731.682 | 53.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9070181723
2 ^1A1 -459.7316497340
3 ^1A1 -459.7195554286
1 ^3A1 -460.0253591903
2 ^3A1 -459.7779818248
3 ^3A1 -459.7689576725
1 ^1B1 -460.0832568477
2 ^1B1 -459.8563586076
3 ^1B1 -459.7799463660
1 ^3B1 -460.1028088422
2 ^3B1 -459.8754741890
3 ^3B1 -459.7952830025
1 ^1B2 -460.0832568477
2 ^1B2 -459.8563586076
3 ^1B2 -459.7799463660
1 ^3B2 -460.1028088422
2 ^3B2 -459.8754741890
3 ^3B2 -459.7952830025
1 ^1A2 -459.7316483111
2 ^1A2 -459.7299633114
3 ^1A2 -459.6887234147
1 ^3A2 -459.7501466299
2 ^3A2 -459.7299617274
3 ^3A2 -459.7193618970
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1036.743 289.265
Date and time (Linux) : Thu Jan 16 08:43:23 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 17 seconds
Total wall time used in DALTON: 4 minutes 49 seconds
Date and time (Linux) : Thu Jan 16 08:43:23 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink