loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-17.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

8557 lines
350 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) : Wed Oct 9 16:18:45 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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
2 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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.62370037 Isotope 1
5 : 0.00000000 0.00000000 -1.07629963 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0762996327
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.640847 0.000000 1.000000 0.000000
IC 5.640847 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89592.76 MHz ( 2.988493 cm-1)
@ Nuclear repulsion energy : 26.470588235294 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.23180514 0.58918986 1.96532583
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.19 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: 6 2 2 0
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
-26.388337 -7.755253 -1.795357 -0.772690 -0.352796
-0.120668
Huckel EWMO eigenvalues for symmetry : 2
-0.812556 -0.227344
Huckel EWMO eigenvalues for symmetry : 3
-0.812556 -0.227344
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:18:45 2019
Host name : nazare065.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 14
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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 14 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 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.392123860 3.29D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.989851
@ MULPOP B 0.16; F -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.810138374 9.20D-01 -4.18D-01 5 1 1 0
Virial theorem: -V/T = 1.971120
@ MULPOP B -0.27; F 0.27;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.837926317 2.41D-01 -2.78D-02 5 1 1 0
Virial theorem: -V/T = 1.983097
@ MULPOP B -0.37; F 0.37;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.841345115 7.37D-02 -3.42D-03 5 1 1 0
Virial theorem: -V/T = 1.980360
@ MULPOP B -0.34; F 0.34;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.841766312 1.48D-02 -4.21D-04 5 1 1 0
Virial theorem: -V/T = 1.981009
@ MULPOP B -0.35; F 0.35;
-----------------------------------------------------------------------------
@ 6 -123.841801571 2.48D-03 -3.53D-05 5 1 1 0
Virial theorem: -V/T = 1.980939
@ MULPOP B -0.36; F 0.36;
-----------------------------------------------------------------------------
@ 7 -123.841802724 4.29D-04 -1.15D-06 5 1 1 0
Virial theorem: -V/T = 1.980955
@ MULPOP B -0.36; F 0.36;
-----------------------------------------------------------------------------
@ 8 -123.841802746 5.37D-05 -2.15D-08 5 1 1 0
Virial theorem: -V/T = 1.980952
@ MULPOP B -0.36; F 0.36;
-----------------------------------------------------------------------------
@ 9 -123.841802746 6.85D-06 -3.54D-10 5 1 1 0
Virial theorem: -V/T = 1.980952
@ MULPOP B -0.36; F 0.36;
-----------------------------------------------------------------------------
@ 10 -123.841802746 7.49D-07 -3.24D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.841802746152 7.49D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.44833458 -7.63824455 -1.91148982 -0.98897431 -0.36338160
0.15627125 0.24042337 0.54424496 0.54455749 0.76702985
0.92967223 0.95997124 1.55756084 1.73988211 1.94912887
2.05107368 2.32606450 2.39340210 2.86051681 3.38862027
3.61474549 4.49768076 4.93705782 6.48471037 7.45495377
2 B1 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636
1.22008471 1.92757925 2.06863878 2.39085507 2.51049428
3.37429396 5.27053173 7.24373757 7.63997640 9.03723459
10.29732448
3 B2 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636
1.22008471 1.92757925 2.06863878 2.39085507 2.51049428
3.37429396 5.27053173 7.24373757 7.63997640 9.03723459
10.29732448
4 A2 0.54424496 1.73988211 2.05107368 2.86051681 7.45495377
9.01773141
E(LUMO) : 0.13593264 au (symmetry 3)
- E(HOMO) : -0.36338160 au (symmetry 1)
------------------------------------------
gap : 0.49931424 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.383 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.841802746152
@ Nuclear repulsion: 26.470588235294
@ Electronic energy: -150.312390981446
@ Final gradient norm: 0.000000748685
Date and time (Linux) : Wed Oct 9 16:18:46 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0016 0.9952 -0.0644 0.0354 0.0040 0.0166 -0.0956
2 B :s 0.0059 0.0042 0.3961 -0.4326 0.6989 -0.0326 -0.0391
3 B :s 0.0008 0.0118 -0.0163 0.0080 -0.0449 -0.6842 0.7023
4 B :s -0.0030 -0.0052 -0.1409 0.1816 0.3128 2.8719 -3.4176
5 B :pz 0.0011 0.0470 0.5097 -0.5973 -0.6442 0.2602 -0.2286
6 B :pz 0.0031 -0.0307 -0.1980 0.2231 0.1382 -0.5852 -0.9290
7 B :pz -0.0003 -0.0160 -0.1795 0.2213 0.1209 0.9988 1.1085
8 B :dxx -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302
9 B :dyy -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302
10 B :dzz 0.0001 0.0051 0.0326 -0.0303 -0.0203 -0.1045 0.0633
11 B :dxx 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642
12 B :dyy 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642
13 B :dzz 0.0007 0.0009 0.0065 -0.0122 -0.0307 -0.4043 0.6516
14 B :fxxz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570
15 B :fyyz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570
16 B :fzzz -0.0002 0.0022 0.0140 -0.0149 -0.0067 0.0570 0.0508
17 F :s 0.9941 -0.0048 -0.0156 0.0085 -0.0025 -0.0143 0.0051
18 F :s -0.0179 0.0071 0.9040 0.2770 -0.1453 -0.2215 -0.0651
19 F :s 0.0081 -0.0053 -0.0148 0.0154 0.0085 0.0678 0.0329
20 F :s -0.0061 0.0061 -0.2455 0.3107 -0.0216 -0.6009 0.1576
21 F :pz -0.0033 -0.0237 -0.2524 0.9946 0.0973 -0.1301 0.0657
22 F :pz 0.0021 0.0253 0.0928 -0.1140 -0.0317 -0.0057 -0.0994
23 F :pz 0.0026 0.0058 0.1034 -0.1604 -0.0335 -0.1137 -0.2783
27 F :dxx 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232
28 F :dyy 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232
29 F :dzz 0.0028 -0.0038 0.0042 -0.0011 0.0019 0.0816 0.0490
32 F :fzzz 0.0000 -0.0021 -0.0087 0.0100 0.0032 -0.0041 0.0028
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 0.1121 -0.0857 0.1767 -0.3321 0.1810 0.0000
2 B :s -0.0000 0.6752 -0.9023 0.9887 -1.8372 0.7686 -0.0000
3 B :s 0.0000 -0.8183 2.1120 0.5749 0.4291 -1.7606 -0.0000
4 B :s 0.0000 1.3571 -3.6208 -1.2908 -1.2305 0.8733 0.0000
5 B :pz 0.0000 0.2829 0.0855 0.6330 1.5535 1.8311 -0.0000
6 B :pz -0.0000 -2.2376 3.3181 -1.1140 -4.8528 -5.0410 0.0000
7 B :pz -0.0000 0.5832 -0.1663 -1.0553 0.0935 -0.0744 0.0000
8 B :dxx 0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 -0.1974
9 B :dyy -0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 0.1974
10 B :dzz 0.0000 -0.1184 0.3601 -0.0382 -0.0258 -0.5932 -0.0000
11 B :dxx -0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 0.1702
12 B :dyy 0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 -0.1702
13 B :dzz -0.0000 0.0094 2.3478 -0.6753 0.0072 -0.3000 0.0000
14 B :fxxz -0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 -0.3586
15 B :fyyz 0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 0.3586
16 B :fzzz -0.0000 0.1953 -0.0733 -0.0004 0.3003 0.4381 0.0000
17 F :s 0.0000 0.0189 -0.0118 0.0832 0.1035 -0.0226 -0.0000
18 F :s 0.0000 0.1917 -0.2474 -0.0137 0.5543 -0.3710 -0.0000
19 F :s 0.0000 -0.0549 -0.0484 -0.3506 0.3989 -0.1987 -0.0000
20 F :s 0.0000 0.2506 -3.7979 2.2927 -0.4906 2.7703 0.0000
21 F :pz -0.0000 -0.1606 -0.1940 -0.0862 0.0745 0.6456 0.0000
22 F :pz 0.0000 -0.3049 0.2493 -0.8909 -0.7374 -0.6349 -0.0000
23 F :pz 0.0000 -0.0547 0.2383 2.3515 0.8057 -1.0550 -0.0000
24 F :dxx -0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 -0.0118
25 F :dyy 0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 0.0118
26 F :dzz -0.0000 -0.0045 -0.0080 -0.0223 0.0395 -0.0221 0.0000
27 F :dxx -0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 -0.1527
28 F :dyy 0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 0.1527
29 F :dzz 0.0000 0.0684 -0.0897 -0.2808 0.4498 0.1461 -0.0000
30 F :fxxz 0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 -0.0083
31 F :fyyz -0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 0.0083
32 F :fzzz -0.0000 0.0056 -0.0033 0.0561 0.0209 0.0110 0.0000
Orbital 15
1 B :s -0.2790
2 B :s -0.1557
3 B :s 4.6381
4 B :s -3.1645
5 B :pz -0.1681
6 B :pz 6.4207
7 B :pz -0.0102
8 B :dxx 0.6123
9 B :dyy 0.6123
10 B :dzz 0.8038
11 B :dxx 1.1211
12 B :dyy 1.1211
13 B :dzz 2.5934
14 B :fxxz -0.2711
15 B :fyyz -0.2711
16 B :fzzz -0.0169
17 F :s 0.1461
18 F :s 0.7105
19 F :s 0.6798
20 F :s -12.7449
21 F :pz 0.1141
22 F :pz 0.7469
23 F :pz 1.7870
24 F :dxx 0.0391
25 F :dyy 0.0391
26 F :dzz 0.0538
27 F :dxx 0.5089
28 F :dyy 0.5089
29 F :dzz 0.5890
30 F :fxxz -0.0160
31 F :fyyz -0.0160
32 F :fzzz -0.0218
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000
2 B :px 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000
3 B :px 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000
4 B :dxz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000
5 B :dxz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000
6 B :fxxx -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040
7 B :fxyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120
8 B :fxzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000
9 F :px -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000
10 F :px 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000
11 F :px 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000
12 F :dxz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000
13 F :dxz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000
14 F :fxxx -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010
15 F :fxyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030
16 F :fxzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000
Orbital 8 9 10 11
1 B :px -0.6205 0.0567 -0.1138 2.2244
2 B :px 0.2980 -3.8385 4.1079 -0.4367
3 B :px -0.0209 0.4100 -0.5233 -0.5447
4 B :dxz 0.6573 -0.6267 -0.5017 1.3234
5 B :dxz -1.1894 -0.5072 0.0008 0.6725
6 B :fxxx -0.0242 0.6646 -0.5773 -0.0150
7 B :fxyy -0.0242 0.6646 -0.5773 -0.0150
8 B :fxzz -0.6472 -0.2879 -1.1144 0.5918
9 F :px -0.3762 -0.1293 0.1906 -1.7035
10 F :px 0.4465 1.3826 0.7321 1.7343
11 F :px 1.5673 0.7902 -0.1233 -1.6275
12 F :dxz -0.0068 0.0379 0.0122 -0.0089
13 F :dxz -0.4003 -0.0151 0.1684 1.4815
14 F :fxxx -0.0225 -0.0681 -0.0224 -0.1626
15 F :fxyy -0.0225 -0.0681 -0.0224 -0.1626
16 F :fxzz -0.0279 -0.0389 -0.0095 -0.1907
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000
2 B :py 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000
3 B :py 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000
4 B :dyz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000
5 B :dyz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000
6 B :fxxy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120
7 B :fyyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040
8 B :fyzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000
9 F :py -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000
10 F :py 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000
11 F :py 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000
12 F :dyz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000
13 F :dyz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000
14 F :fxxy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030
15 F :fyyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010
16 F :fyzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000
Orbital 8 9 10 11
1 B :py -0.6205 0.0567 -0.1138 2.2244
2 B :py 0.2980 -3.8385 4.1079 -0.4367
3 B :py -0.0209 0.4100 -0.5233 -0.5447
4 B :dyz 0.6573 -0.6267 -0.5017 1.3234
5 B :dyz -1.1894 -0.5072 0.0008 0.6725
6 B :fxxy -0.0242 0.6646 -0.5773 -0.0150
7 B :fyyy -0.0242 0.6646 -0.5773 -0.0150
8 B :fyzz -0.6472 -0.2879 -1.1144 0.5918
9 F :py -0.3762 -0.1293 0.1906 -1.7035
10 F :py 0.4465 1.3826 0.7321 1.7343
11 F :py 1.5673 0.7902 -0.1233 -1.6275
12 F :dyz -0.0068 0.0379 0.0122 -0.0089
13 F :dyz -0.4003 -0.0151 0.1684 1.4815
14 F :fxxy -0.0225 -0.0681 -0.0224 -0.1626
15 F :fyyy -0.0225 -0.0681 -0.0224 -0.1626
16 F :fyzz -0.0279 -0.0389 -0.0095 -0.1907
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0459 0.3949 1.0402 0.5573 0.2835 0.1831
2 B :dxy 1.0173 -0.3404 -0.5556 0.0424 -0.0783 0.0737
3 B :fxyz 0.0432 0.7172 -0.4950 0.8664 0.2211 0.2755
4 F :dxy 0.0106 0.0236 -0.0032 0.0124 -0.2389 1.1665
5 F :dxy 0.0189 0.3053 0.1251 -1.2621 -0.0773 -0.8302
6 F :fxyz -0.0032 0.0166 -0.0169 0.0013 1.0150 0.2751
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:18:46 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4483
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6382
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.1500934003058063
Iter. 1: Coupled cluster CC2 energy : -124.1500254147692743
Iter. 2: Coupled cluster CC2 energy : -124.1521100555169994
Iter. 3: Coupled cluster CC2 energy : -124.1524513838558050
Iter. 4: Coupled cluster CC2 energy : -124.1523867583731118
Iter. 5: Coupled cluster CC2 energy : -124.1523852374570680
Iter. 6: Coupled cluster CC2 energy : -124.1523880524619585
Iter. 7: Coupled cluster CC2 energy : -124.1523878246441512
Iter. 8: Coupled cluster CC2 energy : -124.1523877477624325
Iter. 9: Coupled cluster CC2 energy : -124.1523877512307052
CC2 energy converged to within 0.10D-07 is -124.152387751231
Final 2-norm of the CC vector function: 4.67843223D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8418027462
Total MP2 energy: -124.1500934003
Total CC2 energy: -124.1523877512
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3158582327 8.5949397268
2 0.3971379439 10.8066731756
3 0.6039062062 16.4331238032
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.836529518496121
@@ 1 2 -123.755249807339709
@@ 1 3 -123.548481545046968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3903 %
Double Excitation Contribution : 2.6097 %
||T1||/||T2|| : 6.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.975068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.076246 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.067866 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.044310 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.036499 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.040355 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.040355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.032309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0456 %
Double Excitation Contribution : 1.9544 %
||T1||/||T2|| : 7.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.977479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.037507 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.085934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1627 %
Double Excitation Contribution : 3.8373 %
||T1||/||T2|| : 5.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.979581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.060312 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | 0.042207 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | 0.071814 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.070274 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.062902 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.070274 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.062902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039178
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2863108518 7.7909145921
2 0.3398434010 9.2476093551
3 0.5725475690 15.5798118785
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.866076899421600
@@ 1 2 -123.812544350258065
@@ 1 3 -123.579840182232317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4756 %
Double Excitation Contribution (+/-): 0.1032 % / 0.4212 %
||T1||/||T2|| : 13.7727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.964130 |
| 1 1 | 4 3 | 58 | | -0.203884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030485 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.027670 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018361 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6962 %
Double Excitation Contribution (+/-): 0.0412 % / 0.2625 %
||T1||/||T2|| : 18.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.976508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026399 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013635 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.014307 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.016906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199696
Printed all double excitations greater than 0.011023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5216 %
Double Excitation Contribution (+/-): 0.0871 % / 0.3913 %
||T1||/||T2|| : 14.4233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.965891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.015994 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.032137 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.023194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013833
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2799367370 7.6174661039
2 0.4456575568 12.1269590050
3 0.7282580288 19.8169090266
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.872451014270453
@@ 2 2 -123.706730194401288
@@ 2 3 -123.424129722398192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0012 %
Double Excitation Contribution : 2.9988 %
||T1||/||T2|| : 5.6874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.970723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071171 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072509 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.040242 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063204 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.040242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4159 %
Double Excitation Contribution : 2.5841 %
||T1||/||T2|| : 6.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.965508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058842 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084816 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.036308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.032150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1193 %
Double Excitation Contribution : 4.8807 %
||T1||/||T2|| : 4.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.890706 |
| 2 1 | 2 2 | 17 | | 0.342752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071713 |
| 2 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.051212 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.046594 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.062870 |
| 1 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.047461 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.044839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1893961960 5.1537326567
2 0.3979658992 10.8292029866
3 0.7121145735 19.3776232619
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.962991555252529
@@ 2 2 -123.754421851993598
@@ 2 3 -123.440273177697847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6939 %
Double Excitation Contribution (+/-): 0.0550 % / 0.2511 %
||T1||/||T2|| : 18.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.880652 |
| 2 1 | 2 3 | 32 | | -0.466378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016160 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.020285 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.012903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5424 %
Double Excitation Contribution (+/-): 0.0701 % / 0.3875 %
||T1||/||T2|| : 14.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.460227 |
| 2 1 | 2 3 | 32 | | 0.877697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018405 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014985 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.014816 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023154 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.022770 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.018098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3355 %
Double Excitation Contribution (+/-): 0.5447 % / 1.1198 %
||T1||/||T2|| : 7.6862
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 | 46 | | -0.202361 |
| 2 1 | 1 2 | 16 | | -0.867875 |
| 2 1 | 2 2 | 17 | | 0.393891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027553 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.026169 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025803
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2799367370 7.6174661039
2 0.4456575568 12.1269590050
3 0.7282580288 19.8169090266
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.872451014270453
@@ 3 2 -123.706730194401288
@@ 3 3 -123.424129722398177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0012 %
Double Excitation Contribution : 2.9988 %
||T1||/||T2|| : 5.6874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.970723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071171 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072509 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.040242 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063204 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.040242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4159 %
Double Excitation Contribution : 2.5841 %
||T1||/||T2|| : 6.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.965508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058842 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084816 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.036308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.032150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1193 %
Double Excitation Contribution : 4.8807 %
||T1||/||T2|| : 4.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.890706 |
| 3 1 | 2 2 | 17 | | 0.342752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.062870 |
| 3 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.047461 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.044839 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071713 |
| 4 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.051212 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.046594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1893961960 5.1537326567
2 0.3979658992 10.8292029866
3 0.7121145735 19.3776232619
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.962991555252515
@@ 3 2 -123.754421851993598
@@ 3 3 -123.440273177697833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6939 %
Double Excitation Contribution (+/-): 0.0550 % / 0.2511 %
||T1||/||T2|| : 18.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.880652 |
| 3 1 | 2 3 | 32 | | -0.466378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016160 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.020285 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.012903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5424 %
Double Excitation Contribution (+/-): 0.0701 % / 0.3875 %
||T1||/||T2|| : 14.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.460227 |
| 3 1 | 2 3 | 32 | | 0.877697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018405 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014985 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.014816 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023154 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.022770 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.018098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3355 %
Double Excitation Contribution (+/-): 0.5447 % / 1.1198 %
||T1||/||T2|| : 7.6862
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 | 52 | | -0.202361 |
| 3 1 | 1 2 | 16 | | -0.867875 |
| 3 1 | 2 2 | 17 | | 0.393891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030041 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027553 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.026169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025803
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6039071370 16.4331491313
2 0.6938676143 18.8810982445
3 0.6953048344 18.9202069932
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.548480614259446
@@ 4 2 -123.458520136897647
@@ 4 3 -123.457082916784302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0698 %
Double Excitation Contribution : 4.9302 %
||T1||/||T2|| : 4.3913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.973998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.139711 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.062554 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.062553 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.053139 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.059962 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.071400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9749 %
Double Excitation Contribution : 4.0251 %
||T1||/||T2|| : 4.8831
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 | 34 | | -0.627142 |
| 2 3 | 2 1 | 35 | | 0.277336 |
| 3 2 | 1 1 | 19 | | 0.627294 |
| 3 2 | 2 1 | 20 | | -0.277414 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.041906 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.041896 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.041896 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.041906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4476 %
Double Excitation Contribution : 4.5524 %
||T1||/||T2|| : 4.5789
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 | 34 | | 0.629792 |
| 2 3 | 2 1 | 35 | | -0.268439 |
| 3 2 | 1 1 | 19 | | 0.629686 |
| 3 2 | 2 1 | 20 | | -0.268403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.047361 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048671 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.043590 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.048680 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.043581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042673
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5785399843 15.7428737930
2 0.6797047424 18.4957068938
3 0.6926874712 18.8489849163
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.573847766954501
@@ 4 2 -123.472683008867421
@@ 4 3 -123.459700280029594
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 : 99.6351 %
Double Excitation Contribution (+/-): 0.0641 % / 0.3008 %
||T1||/||T2|| : 16.5236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.983503 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020866 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021374 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.019276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199635
Printed all double excitations greater than 0.012082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7375 %
Double Excitation Contribution (+/-): 0.3402 % / 0.9223 %
||T1||/||T2|| : 8.8436
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 | 34 | | 0.615982 |
| 2 3 | 2 1 | 35 | | -0.295134 |
| 3 2 | 1 1 | 19 | | 0.616048 |
| 3 2 | 2 1 | 20 | | -0.295174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.007446 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.007442 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.006619 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006405 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.006132 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | 0.005292 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005718 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.011513 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008718 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.011513 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008719 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005718 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.006618 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.006131 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006404 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | 0.005292 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.008098 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.008698 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.006654 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.007537 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | -0.005727 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | 0.005843 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.008437 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.009803 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.007221 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.007128 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.019589 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.013098 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.013751 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.006852 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007242 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006817 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.008091 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.005647 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.007220 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.007128 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | -0.004620 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.005307 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.017106 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.011709 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012376 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011368 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.006658 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | -0.004617 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.019587 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.013095 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.013749 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.005131 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.005685 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.008073 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004570 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | -0.004621 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.005307 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.013289 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.008238 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | -0.005325 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.017108 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.005131 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.011711 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.012343 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012378 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.006592 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007639 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005114 |
| 3 1 2 1 | 1 23 1 3 | 19 77 | (+) 9751 | 0.004719 |
| 3 1 2 1 | 4 23 1 3 | 22 77 | (+) 9754 | 0.004515 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | -0.005055 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.006032 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.007032 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.004844 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.008174 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.009595 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004770 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.005609 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.010408 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.007088 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006038 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.009380 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.005090 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.005161 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.013287 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.008237 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | -0.005324 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.006590 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007637 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005113 |
| 2 1 3 1 | 1 15 1 2 | 34 42 | (+) 8086 | 0.004719 |
| 2 1 3 1 | 4 15 1 2 | 37 42 | (+) 8089 | 0.004515 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | -0.005056 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.006033 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.007033 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.004845 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.008174 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.009596 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.004771 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.005609 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.010408 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.007089 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006038 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.009381 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.005091 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.005161 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011181 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011369 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.007004 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.006658 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.004973 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | -0.004618 |
| 2 1 3 1 | 2 19 1 2 | 35 46 | (-) 8279 | -0.004650 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.005686 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.008074 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | -0.004919 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.004571 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.008097 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.008697 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.006653 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.007536 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | -0.005726 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | 0.005842 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.008436 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.009802 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.006851 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007241 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006817 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.008090 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005646 |
| 2 1 3 1 | 2 27 1 3 | 35 81 | (-) 9959 | -0.004649 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.007003 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.012341 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | 0.004918 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011180 |
| 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.004972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.004494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4849 %
Double Excitation Contribution (+/-): 0.3837 % / 1.1315 %
||T1||/||T2|| : 8.0624
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 | 34 | | -0.635442 |
| 2 3 | 2 1 | 35 | | 0.280613 |
| 3 2 | 1 1 | 19 | | 0.635442 |
| 3 2 | 2 1 | 20 | | -0.280616 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.026579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024618
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.1523877512307052
Iter. 1: Coupled cluster CCSD energy : -124.1564216158744500
Iter. 2: Coupled cluster CCSD energy : -124.1625033578724242
Iter. 3: Coupled cluster CCSD energy : -124.1622448024353673
Iter. 4: Coupled cluster CCSD energy : -124.1621082595457466
Iter. 5: Coupled cluster CCSD energy : -124.1621289427047259
Iter. 6: Coupled cluster CCSD energy : -124.1621233333305980
Iter. 7: Coupled cluster CCSD energy : -124.1621241167129739
Iter. 8: Coupled cluster CCSD energy : -124.1621242873479218
Iter. 9: Coupled cluster CCSD energy : -124.1621242855613048
CCSD energy converged to within 0.10D-07 is -124.162124285561
Final 2-norm of the CC vector function: 2.42230071D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8418027462
Total RSTAR energy: -124.1523877512
Total CCSD energy: -124.1621242856
+--------------------------------------------+
! 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: 13665
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 0.3155135678 8.5855609174
2 0.3927379318 10.6869427556
3 0.5309692961 14.4484095194
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.846610717743118
@@ 1 2 -123.769386353778458
@@ 1 3 -123.631154989477508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6704 %
Double Excitation Contribution : 4.3296 %
||T1||/||T2|| : 4.7008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.967036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088029 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.090261 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079875 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.043005 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050296 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195623
Printed all double excitations greater than 0.041615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7191 %
Double Excitation Contribution : 4.2809 %
||T1||/||T2|| : 4.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.966612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059498 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.122081 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.043392 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.045420 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.053441 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.045420 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.053441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5569 %
Double Excitation Contribution : 52.4431 %
||T1||/||T2|| : 0.9523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.672357 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.299251 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.393443 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.299251 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.393443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.137923
Printed all double excitations greater than 0.144835
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2883289556 7.8458299892
2 0.3430249396 9.3341834238
3 0.5736150869 15.6088605187
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.873795329978563
@@ 1 2 -123.819099346007121
@@ 1 3 -123.588509198646449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1342 %
Double Excitation Contribution (+/-): 0.1145 % / 0.7513 %
||T1||/||T2|| : 10.7005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965844 |
| 1 1 | 4 3 | 58 | | -0.199969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041148 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037742 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023939 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4025 %
Double Excitation Contribution (+/-): 0.0425 % / 0.5550 %
||T1||/||T2|| : 12.8981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038026 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024249 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018463 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023404 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.019473 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.019473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.0946 % / 0.8024 %
||T1||/||T2|| : 10.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.966511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.020124 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.048403 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.035158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2776711230 7.5558156127
2 0.4424120561 12.0386444363
3 0.6701897130 18.2367897728
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.884453162533575
@@ 2 2 -123.719712229509867
@@ 2 3 -123.491934572605302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6841 %
Double Excitation Contribution : 5.3159 %
||T1||/||T2|| : 4.2203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.958952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094534 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.100286 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.049061 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.094473 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.049061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194611
Printed all double excitations greater than 0.046113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9016 %
Double Excitation Contribution : 6.0984 %
||T1||/||T2|| : 3.9240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.948277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072504 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.151891 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.065798 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.058920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193806
Printed all double excitations greater than 0.049390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3943 %
Double Excitation Contribution : 79.6057 %
||T1||/||T2|| : 0.5062
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 | 46 | | 0.229306 |
| 2 1 | 3 3 | 33 | | 0.375968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.615915 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.184507 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.541380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.090320
Printed all double excitations greater than 0.178444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1926111285 5.2412154206
2 0.3983141140 10.8386783917
3 0.6682158901 18.1830793197
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.969513157064739
@@ 2 2 -123.763810171581980
@@ 2 3 -123.493908395499489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.0579 % / 0.4788 %
||T1||/||T2|| : 13.6132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.881137 |
| 2 1 | 2 3 | 32 | | -0.463010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025201 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.029766 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.0799 % / 0.8454 %
||T1||/||T2|| : 10.3478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.453768 |
| 2 1 | 2 3 | 32 | | 0.878552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025285 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022529 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.021202 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.040648 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037350 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.031729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2149 %
Double Excitation Contribution (+/-): 0.3504 % / 70.4347 %
||T1||/||T2|| : 0.6424
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 | 46 | | -0.494361 |
| 2 1 | 3 3 | 33 | | -0.145226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.622234 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.186480 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.484823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.108102
Printed all double excitations greater than 0.168268
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2776711230 7.5558156127
2 0.4424120561 12.0386444363
3 0.6701897130 18.2367897728
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.884453162533575
@@ 3 2 -123.719712229509852
@@ 3 3 -123.491934572605302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6841 %
Double Excitation Contribution : 5.3159 %
||T1||/||T2|| : 4.2203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.958952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094534 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.100286 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.049061 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.094473 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.049061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194611
Printed all double excitations greater than 0.046113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9016 %
Double Excitation Contribution : 6.0984 %
||T1||/||T2|| : 3.9240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.948277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072504 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.151891 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.065798 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.058920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193806
Printed all double excitations greater than 0.049390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3943 %
Double Excitation Contribution : 79.6057 %
||T1||/||T2|| : 0.5062
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 | 52 | | 0.229306 |
| 3 1 | 3 3 | 33 | | 0.375968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.615915 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.184507 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.541380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.090320
Printed all double excitations greater than 0.178444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1926111285 5.2412154206
2 0.3983141140 10.8386783917
3 0.6682158901 18.1830793197
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.969513157064739
@@ 3 2 -123.763810171581966
@@ 3 3 -123.493908395499474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4633 %
Double Excitation Contribution (+/-): 0.0579 % / 0.4788 %
||T1||/||T2|| : 13.6132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.881137 |
| 3 1 | 2 3 | 32 | | -0.463010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025201 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.029766 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0747 %
Double Excitation Contribution (+/-): 0.0799 % / 0.8454 %
||T1||/||T2|| : 10.3478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.453768 |
| 3 1 | 2 3 | 32 | | 0.878552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.025285 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022529 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.021202 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.040648 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037350 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.031729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2149 %
Double Excitation Contribution (+/-): 0.3504 % / 70.4347 %
||T1||/||T2|| : 0.6424
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 | 52 | | -0.494361 |
| 3 1 | 3 3 | 33 | | -0.145226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.622234 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.186480 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.484823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.108102
Printed all double excitations greater than 0.168268
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.5309688801 14.4483982010
2 0.6551323919 17.8270592233
3 0.6904283165 18.7875101887
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.631155405420955
@@ 4 2 -123.506991893702079
@@ 4 3 -123.471695969099954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7678 %
Double Excitation Contribution : 60.2322 %
||T1||/||T2|| : 0.8126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.614835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.547306 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.359784 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.359784 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.165896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.126123
Printed all double excitations greater than 0.155219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.3721 %
Double Excitation Contribution : 32.6279 %
||T1||/||T2|| : 1.4370
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 | 34 | | 0.253470 |
| 3 2 | 1 1 | 19 | | 0.253470 |
| 4 1 | 1 3 | 13 | | 0.723709 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.424551 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.211304 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.211304 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.119980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.164161
Printed all double excitations greater than 0.114242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5171 %
Double Excitation Contribution : 15.4829 %
||T1||/||T2|| : 2.3364
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 | 34 | | -0.591087 |
| 2 3 | 2 1 | 35 | | 0.252788 |
| 3 2 | 1 1 | 19 | | 0.591087 |
| 3 2 | 2 1 | 20 | | -0.252788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.232660 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.232660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.183866
Printed all double excitations greater than 0.078697
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.5557569043 15.1229146505
2 0.5782394060 15.7346946429
3 0.6759294064 18.3929747763
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.606367381253776
@@ 4 2 -123.583884879529563
@@ 4 3 -123.486194879162639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7119 %
Double Excitation Contribution (+/-): 0.3922 % / 83.8959 %
||T1||/||T2|| : 0.4317
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 | 34 | | 0.251218 |
| 2 3 | 2 1 | 35 | | -0.120219 |
| 3 2 | 1 1 | 19 | | -0.251218 |
| 3 2 | 2 1 | 20 | | 0.120219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.664163 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.419023 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.419023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.079276
Printed all double excitations greater than 0.183617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0731 %
Double Excitation Contribution (+/-): 0.0806 % / 0.8463 %
||T1||/||T2|| : 10.3385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.982743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024688 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024688 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.036417 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.037845 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0845 %
Double Excitation Contribution (+/-): 0.3347 % / 2.5808 %
||T1||/||T2|| : 5.7705
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 | 34 | | 0.612543 |
| 2 3 | 2 1 | 35 | | -0.294681 |
| 3 2 | 1 1 | 19 | | 0.612543 |
| 3 2 | 2 1 | 20 | | -0.294681 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.082553 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.082552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.034150
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.1621242855613048
Iter. 1: Coupled cluster CC3 energy : -124.1707231280749824
Iter. 2: Coupled cluster CC3 energy : -124.1707273327948826
Iter. 3: Coupled cluster CC3 energy : -124.1710239141339969
Iter. 4: Coupled cluster CC3 energy : -124.1710713920774793
Iter. 5: Coupled cluster CC3 energy : -124.1710622514708291
Iter. 6: Coupled cluster CC3 energy : -124.1710628147727107
Iter. 7: Coupled cluster CC3 energy : -124.1710629478935317
Iter. 8: Coupled cluster CC3 energy : -124.1710628748081859
Iter. 9: Coupled cluster CC3 energy : -124.1710628788366222
CC3 energy converged to within 0.10D-07 is -124.171062878837
Final 2-norm of the CC vector function: 3.24096627D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8418027462
Total RSTAR energy: -124.1621242856
Total CC3 energy: -124.1710628788
+--------------------------------------------+
! 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: 13665
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= 0.530969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3126453895 8.5075138156
2 0.3911459318 10.6436222337
3 0.5057577307 13.7623679278
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.858417489321681
@@ 1 2 -123.779916946988692
@@ 1 3 -123.665305148114712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9466 %
Double Excitation Contribution : 5.0534 %
||T1||/||T2|| : 4.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.963283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098495 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094389 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.083112 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046683 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.058021 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.058021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2255 %
Double Excitation Contribution : 4.7745 %
||T1||/||T2|| : 4.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.964788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062001 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.125389 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044418 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.053388 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.057443 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.053388 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.057443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195167
Printed all double excitations greater than 0.043701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5827 %
Double Excitation Contribution : 65.4173 %
||T1||/||T2|| : 0.7271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.568528 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.342491 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.437367 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.342491 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.437367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.117614
Printed all double excitations greater than 0.161762
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= 0.505758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312693 8.508807
2 0.391169 10.644255
3 0.505964 13.767983
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= 0.505964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312693 8.508799
2 0.391169 10.644251
3 0.505963 13.767947
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.665100116894607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9531 %
Double Excitation Contribution : 5.0469 %
||T1||/||T2|| : 4.3375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.963320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098384 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094344 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.083096 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046654 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.057967 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.057967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2287 %
Double Excitation Contribution : 4.7713 %
||T1||/||T2|| : 4.4675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.964797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061981 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.125357 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044414 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.053359 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.057426 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.053359 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.057426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6609 %
Double Excitation Contribution : 65.3391 %
||T1||/||T2|| : 0.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.569196 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.342124 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.437197 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.342124 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.437197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.117747
Printed all double excitations greater than 0.161665
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= 0.391169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312895 8.514311
2 0.391272 10.647047
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= 0.391272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312895 8.514308
2 0.391272 10.647045
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.779791157494529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9844 %
Double Excitation Contribution : 5.0156 %
||T1||/||T2|| : 4.3517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.963489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097875 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.094130 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082971 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046508 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.057672 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.057672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2464 %
Double Excitation Contribution : 4.7536 %
||T1||/||T2|| : 4.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.964855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061855 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.125195 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044384 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.053166 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.057324 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.053166 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.057324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043606
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313025 8.517849
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313025 8.517845
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 -123.858037825505690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0040 %
Double Excitation Contribution : 4.9960 %
||T1||/||T2|| : 4.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.963592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097565 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.093997 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082894 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046418 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.057486 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.057486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194940
Printed all double excitations greater than 0.044703
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.573615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2857757091 7.7763526181
2 0.3429224461 9.3313944347
3 0.5722688483 15.5722275024
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.885287169740664
@@ 1 2 -123.828140432750374
@@ 1 3 -123.598794030538400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9881 %
Double Excitation Contribution (+/-): 0.1385 % / 0.8734 %
||T1||/||T2|| : 9.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043710 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039522 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027587 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3213 %
Double Excitation Contribution (+/-): 0.0512 % / 0.6275 %
||T1||/||T2|| : 12.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040471 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024754 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019363 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023337 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021436 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9402 %
Double Excitation Contribution (+/-): 0.1121 % / 0.9477 %
||T1||/||T2|| : 9.6620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.967554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022752 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.052334 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.036293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020590
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= 0.572269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285777 7.776391
2 0.342923 9.331402
3 0.572270 15.572247
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.598793298780421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9881 %
Double Excitation Contribution (+/-): 0.1385 % / 0.8734 %
||T1||/||T2|| : 9.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043710 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039522 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027587 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3213 %
Double Excitation Contribution (+/-): 0.0512 % / 0.6275 %
||T1||/||T2|| : 12.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040471 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024754 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019363 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023337 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021436 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9402 %
Double Excitation Contribution (+/-): 0.1121 % / 0.9477 %
||T1||/||T2|| : 9.6620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.967554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022752 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.052334 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.036293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020590
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= 0.342923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286151 7.786568
2 0.343038 9.334535
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= 0.343038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286151 7.786565
2 0.343038 9.334535
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.828025022667731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9990 %
Double Excitation Contribution (+/-): 0.1369 % / 0.8641 %
||T1||/||T2|| : 9.9449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043453 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039382 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027331 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3270 %
Double Excitation Contribution (+/-): 0.0506 % / 0.6224 %
||T1||/||T2|| : 12.1487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.979686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040262 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024721 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019296 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023334 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.021322 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.021322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016407
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286233 7.788785
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.884830288201272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0009 %
Double Excitation Contribution (+/-): 0.1366 % / 0.8625 %
||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 | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966031 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.043411 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039360 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027289 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019991
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.670190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2756619953 7.5011444663
2 0.4404504508 11.9852664418
3 0.6311588938 17.1747071570
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.895400883531266
@@ 2 2 -123.730612428049767
@@ 2 3 -123.539903985028076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0113 %
Double Excitation Contribution : 5.9887 %
||T1||/||T2|| : 3.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.955839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.105427 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104308 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.050942 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098221 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7996 %
Double Excitation Contribution : 7.2004 %
||T1||/||T2|| : 3.5900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.943185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084848 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.167234 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.075018 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.061495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9362 %
Double Excitation Contribution : 89.0638 %
||T1||/||T2|| : 0.3504
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 | 46 | | 0.168727 |
| 2 1 | 1 3 | 31 | | 0.074966 |
| 2 1 | 3 3 | 33 | | 0.270567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.680309 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.572079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.066140
Printed all double excitations greater than 0.188747
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= 0.631159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275722 7.502785
2 0.440512 11.986938
3 0.631732 17.190300
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= 0.631732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275721 7.502763
2 0.440511 11.986916
3 0.631724 17.190077
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.539339166988867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0208 %
Double Excitation Contribution : 5.9792 %
||T1||/||T2|| : 3.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.955887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.105247 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104247 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.050915 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098174 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193929
Printed all double excitations greater than 0.048905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8148 %
Double Excitation Contribution : 7.1852 %
||T1||/||T2|| : 3.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.943263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084600 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.167029 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.074967 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.061471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192681
Printed all double excitations greater than 0.053611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0147 %
Double Excitation Contribution : 88.9853 %
||T1||/||T2|| : 0.3518
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 | 46 | | 0.169243 |
| 2 1 | 1 3 | 31 | | 0.074979 |
| 2 1 | 3 3 | 33 | | 0.271645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.679468 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.572175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.066377
Printed all double excitations greater than 0.188664
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= 0.440511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275994 7.510170
2 0.440788 11.994456
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= 0.440788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275993 7.510161
2 0.440788 11.994447
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.730275054410171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0652 %
Double Excitation Contribution : 5.9348 %
||T1||/||T2|| : 3.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.956121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.104462 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.103986 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.050791 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097986 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8897 %
Double Excitation Contribution : 7.1103 %
||T1||/||T2|| : 3.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.943646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083505 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.165999 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.074471 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.061371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053330
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276204 7.515880
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276203 7.515873
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.894859604214886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0980 %
Double Excitation Contribution : 5.9020 %
||T1||/||T2|| : 3.9929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.956299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103879 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.103808 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.050698 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097838 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048588
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.668216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1922612894 5.2316958137
2 0.3971626446 10.8073453150
3 0.6272150389 17.0673894045
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.978801589468560
@@ 2 2 -123.773900234274322
@@ 2 3 -123.543847839984252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3869 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5465 %
||T1||/||T2|| : 12.7318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.882591 |
| 2 1 | 2 3 | 32 | | -0.459458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028188 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030889 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.0967 % / 0.9627 %
||T1||/||T2|| : 9.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.451043 |
| 2 1 | 2 3 | 32 | | 0.879219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026297 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022856 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024810 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044801 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038570 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6043 %
Double Excitation Contribution (+/-): 0.4108 % / 84.9849 %
||T1||/||T2|| : 0.4135
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 | 46 | | -0.350486 |
| 2 1 | 2 3 | 32 | | -0.077878 |
| 2 1 | 3 3 | 33 | | -0.084597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.712387 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.189575 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.523823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.076431
Printed all double excitations greater than 0.184820
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= 0.627215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192292 5.232541
2 0.397208 10.808590
3 0.627850 17.084659
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= 0.627850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192292 5.232529
2 0.397208 10.808581
3 0.627841 17.084427
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.543221707923550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3873 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5461 %
||T1||/||T2|| : 12.7360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.882575 |
| 2 1 | 2 3 | 32 | | -0.459492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028140 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030888 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9423 %
Double Excitation Contribution (+/-): 0.0964 % / 0.9612 %
||T1||/||T2|| : 9.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.451052 |
| 2 1 | 2 3 | 32 | | 0.879224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026280 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022850 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024775 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044750 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038553 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7236 %
Double Excitation Contribution (+/-): 0.4094 % / 84.8670 %
||T1||/||T2|| : 0.4155
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 | 46 | | -0.351844 |
| 2 1 | 2 3 | 32 | | -0.077989 |
| 2 1 | 3 3 | 33 | | -0.085401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.711363 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.189741 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.523969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.076743
Printed all double excitations greater than 0.184690
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= 0.397208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192518 5.238673
2 0.397448 10.815100
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= 0.397448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192518 5.238669
2 0.397447 10.815097
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.773615382476009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3928 %
Double Excitation Contribution (+/-): 0.0660 % / 0.5411 %
||T1||/||T2|| : 12.7946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.882512 |
| 2 1 | 2 3 | 32 | | -0.459675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027924 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030772 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9524 %
Double Excitation Contribution (+/-): 0.0952 % / 0.9524 %
||T1||/||T2|| : 9.7187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.451142 |
| 2 1 | 2 3 | 32 | | 0.879237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026141 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022785 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.024515 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044496 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038464 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020471
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192687 5.243276
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192687 5.243274
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 -123.978376102633334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.0657 % / 0.5376 %
||T1||/||T2|| : 12.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.882496 |
| 2 1 | 2 3 | 32 | | -0.459752 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027756 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030693 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015534
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.670190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2756619953 7.5011444663
2 0.4404504508 11.9852664418
3 0.6311588938 17.1747071570
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.895400883531281
@@ 3 2 -123.730612428049781
@@ 3 3 -123.539903985028090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0113 %
Double Excitation Contribution : 5.9887 %
||T1||/||T2|| : 3.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.955839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.105427 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104308 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.050942 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098221 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7996 %
Double Excitation Contribution : 7.2004 %
||T1||/||T2|| : 3.5900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.943185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084848 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.167234 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.075018 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.061495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9362 %
Double Excitation Contribution : 89.0638 %
||T1||/||T2|| : 0.3504
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 | 52 | | 0.168727 |
| 3 1 | 1 3 | 31 | | 0.074966 |
| 3 1 | 3 3 | 33 | | 0.270567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.680309 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.572079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.066140
Printed all double excitations greater than 0.188747
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= 0.631159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275722 7.502785
2 0.440512 11.986938
3 0.631732 17.190300
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= 0.631732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275721 7.502763
2 0.440511 11.986916
3 0.631724 17.190077
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.539339166988881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0208 %
Double Excitation Contribution : 5.9792 %
||T1||/||T2|| : 3.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.955887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.105247 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104247 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.050915 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098174 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193929
Printed all double excitations greater than 0.048905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8148 %
Double Excitation Contribution : 7.1852 %
||T1||/||T2|| : 3.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.943263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084600 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.167029 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.074967 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.061471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192681
Printed all double excitations greater than 0.053611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0147 %
Double Excitation Contribution : 88.9853 %
||T1||/||T2|| : 0.3518
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 | 52 | | 0.169243 |
| 3 1 | 1 3 | 31 | | 0.074979 |
| 3 1 | 3 3 | 33 | | 0.271645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.679468 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.572175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.066377
Printed all double excitations greater than 0.188664
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= 0.440511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275994 7.510170
2 0.440788 11.994456
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= 0.440788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275993 7.510161
2 0.440788 11.994447
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.730275054410171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0652 %
Double Excitation Contribution : 5.9348 %
||T1||/||T2|| : 3.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.956121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.104462 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.103986 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.050791 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097986 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8897 %
Double Excitation Contribution : 7.1103 %
||T1||/||T2|| : 3.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.943646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083505 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.165999 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.074471 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.061371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053330
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276204 7.515880
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276203 7.515873
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.894859604214901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0980 %
Double Excitation Contribution : 5.9020 %
||T1||/||T2|| : 3.9929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.956299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103879 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.103808 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.050698 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.097838 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.050698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194008
Printed all double excitations greater than 0.048588
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.668216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1922612894 5.2316958137
2 0.3971626446 10.8073453150
3 0.6272150389 17.0673894045
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.978801589468560
@@ 3 2 -123.773900234274336
@@ 3 3 -123.543847839984267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3869 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5465 %
||T1||/||T2|| : 12.7318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.882591 |
| 3 1 | 2 3 | 32 | | -0.459458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028188 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030889 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.0967 % / 0.9627 %
||T1||/||T2|| : 9.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.451043 |
| 3 1 | 2 3 | 32 | | 0.879219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026297 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022856 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024810 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044801 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038570 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6043 %
Double Excitation Contribution (+/-): 0.4108 % / 84.9849 %
||T1||/||T2|| : 0.4135
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 | 52 | | -0.350486 |
| 3 1 | 2 3 | 32 | | -0.077878 |
| 3 1 | 3 3 | 33 | | -0.084597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.712387 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.189575 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.523823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.076431
Printed all double excitations greater than 0.184820
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= 0.627215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192292 5.232541
2 0.397208 10.808590
3 0.627850 17.084659
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= 0.627850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192292 5.232529
2 0.397208 10.808581
3 0.627841 17.084427
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.543221707923550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3873 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5461 %
||T1||/||T2|| : 12.7360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.882575 |
| 3 1 | 2 3 | 32 | | -0.459492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028140 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030888 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9423 %
Double Excitation Contribution (+/-): 0.0964 % / 0.9612 %
||T1||/||T2|| : 9.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.451052 |
| 3 1 | 2 3 | 32 | | 0.879224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026280 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022850 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024775 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044750 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038553 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7236 %
Double Excitation Contribution (+/-): 0.4094 % / 84.8670 %
||T1||/||T2|| : 0.4155
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 | 52 | | -0.351844 |
| 3 1 | 2 3 | 32 | | -0.077989 |
| 3 1 | 3 3 | 33 | | -0.085401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.711363 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.189741 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.523969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.076743
Printed all double excitations greater than 0.184690
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= 0.397208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192518 5.238673
2 0.397448 10.815100
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= 0.397448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192518 5.238669
2 0.397447 10.815097
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.773615382476024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3928 %
Double Excitation Contribution (+/-): 0.0660 % / 0.5411 %
||T1||/||T2|| : 12.7946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.882512 |
| 3 1 | 2 3 | 32 | | -0.459675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027924 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030772 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9524 %
Double Excitation Contribution (+/-): 0.0952 % / 0.9524 %
||T1||/||T2|| : 9.7187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.451142 |
| 3 1 | 2 3 | 32 | | 0.879237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026141 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022785 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.024515 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044496 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038464 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020471
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192687 5.243276
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192687 5.243274
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 -123.978376102633348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.0657 % / 0.5376 %
||T1||/||T2|| : 12.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.882496 |
| 3 1 | 2 3 | 32 | | -0.459752 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027756 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030693 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015534
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.690428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5043915149 13.7251913032
2 0.6434312762 17.5086556691
3 0.6795149076 18.4905412268
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.666671363972029
@@ 4 2 -123.527631602647247
@@ 4 3 -123.491547971247670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0820 %
Double Excitation Contribution : 72.9180 %
||T1||/||T2|| : 0.6094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.502784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.614947 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.391358 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.391358 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.104081
Printed all double excitations greater than 0.170784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2544 %
Double Excitation Contribution : 28.7456 %
||T1||/||T2|| : 1.5744
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 | 34 | | 0.181669 |
| 3 2 | 1 1 | 19 | | 0.181669 |
| 4 1 | 1 3 | 13 | | 0.798298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.403266 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.168695 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.168695 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.120055 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.129036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.168825
Printed all double excitations greater than 0.107230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1415 %
Double Excitation Contribution : 57.8585 %
||T1||/||T2|| : 0.8534
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 | 34 | | -0.430490 |
| 2 3 | 2 1 | 35 | | 0.145609 |
| 3 2 | 1 1 | 19 | | 0.430490 |
| 3 2 | 2 1 | 20 | | -0.145609 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.514666 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.514666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.129833
Printed all double excitations greater than 0.152130
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= 0.679515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504491 13.727898
2 0.643477 17.509909
3 0.679583 18.492402
Converged root to diff. -0.000068 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.491479590613011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1159 %
Double Excitation Contribution : 72.8841 %
||T1||/||T2|| : 0.6100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.503135 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.614739 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.391302 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.391302 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.104146
Printed all double excitations greater than 0.170744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2316 %
Double Excitation Contribution : 28.7684 %
||T1||/||T2|| : 1.5735
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 | 34 | | 0.181730 |
| 3 2 | 1 1 | 19 | | 0.181730 |
| 4 1 | 1 3 | 13 | | 0.798125 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.403450 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.168851 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.168851 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.120042 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.129032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.168798
Printed all double excitations greater than 0.107272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3538 %
Double Excitation Contribution : 57.6462 %
||T1||/||T2|| : 0.8572
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 | 34 | | -0.431514 |
| 2 3 | 2 1 | 35 | | 0.146145 |
| 3 2 | 1 1 | 19 | | 0.431514 |
| 3 2 | 2 1 | 20 | | -0.146145 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.513621 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.513621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.130160
Printed all double excitations greater than 0.151850
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= 0.643477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504812 13.736622
2 0.643624 17.513891
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= 0.643624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504810 13.736587
2 0.643623 17.513876
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.527439762933895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2317 %
Double Excitation Contribution : 72.7683 %
||T1||/||T2|| : 0.6117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.504283 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.613936 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.391167 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.391167 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.104368
Printed all double excitations greater than 0.170609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1994 %
Double Excitation Contribution : 28.8006 %
||T1||/||T2|| : 1.5723
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 | 34 | | 0.182321 |
| 3 2 | 1 1 | 19 | | 0.182321 |
| 4 1 | 1 3 | 13 | | 0.797600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.403478 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.169577 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.169577 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.119857 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.128970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.168760
Printed all double excitations greater than 0.107332
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505969 13.768118
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505960 13.767870
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.665102964756628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6642 %
Double Excitation Contribution : 72.3358 %
||T1||/||T2|| : 0.6184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.508502 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.611202 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.390499 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.390499 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.105193
Printed all double excitations greater than 0.170101
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.675929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5170485452 14.0696066187
2 0.5770508942 15.7023535918
3 0.6713530440 18.2684456200
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.654014333634592
@@ 4 2 -123.594011984599447
@@ 4 3 -123.499709834866849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8997 %
Double Excitation Contribution (+/-): 0.4924 % / 89.6079 %
||T1||/||T2|| : 0.3315
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 | 34 | | 0.199185 |
| 2 3 | 2 1 | 35 | | -0.095512 |
| 3 2 | 1 1 | 19 | | -0.199185 |
| 3 2 | 2 1 | 20 | | 0.095512 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.691782 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.428497 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.428497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.062928
Printed all double excitations greater than 0.189842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8918 %
Double Excitation Contribution (+/-): 0.0978 % / 1.0104 %
||T1||/||T2|| : 9.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.982392 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.030408 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.030408 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039592 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039096 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.036585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7836 %
Double Excitation Contribution (+/-): 0.4677 % / 6.7487 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.606562 |
| 2 3 | 2 1 | 35 | | -0.276122 |
| 3 2 | 1 1 | 19 | | 0.606562 |
| 3 2 | 2 1 | 20 | | -0.276122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.158961 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.158961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192649
Printed all double excitations greater than 0.053727
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= 0.671353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517099 14.070984
2 0.577053 15.702421
3 0.671347 18.268270
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.499716273231442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8997 %
Double Excitation Contribution (+/-): 0.4924 % / 89.6079 %
||T1||/||T2|| : 0.3315
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 | 34 | | 0.199185 |
| 2 3 | 2 1 | 35 | | -0.095512 |
| 3 2 | 1 1 | 19 | | -0.199185 |
| 3 2 | 2 1 | 20 | | 0.095512 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.691782 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.428497 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.428497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.062928
Printed all double excitations greater than 0.189842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8919 %
Double Excitation Contribution (+/-): 0.0978 % / 1.0103 %
||T1||/||T2|| : 9.4468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.982389 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.030404 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.030404 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039592 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039096 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.036585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7836 %
Double Excitation Contribution (+/-): 0.4677 % / 6.7487 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.606562 |
| 2 3 | 2 1 | 35 | | -0.276122 |
| 3 2 | 1 1 | 19 | | 0.606562 |
| 3 2 | 2 1 | 20 | | -0.276122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.158961 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.158961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192649
Printed all double excitations greater than 0.053727
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= 0.577053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518199 14.100923
2 0.577148 15.704999
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.593914773733090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9889 %
Double Excitation Contribution (+/-): 0.4885 % / 89.5226 %
||T1||/||T2|| : 0.3331
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 | 34 | | 0.200045 |
| 2 3 | 2 1 | 35 | | -0.096036 |
| 3 2 | 1 1 | 19 | | -0.200045 |
| 3 2 | 2 1 | 20 | | 0.096036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690796 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.428765 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.428765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.063210
Printed all double excitations greater than 0.189748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8964 %
Double Excitation Contribution (+/-): 0.0972 % / 1.0064 %
||T1||/||T2|| : 9.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.982401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.030333 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.030333 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.039491 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039055 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.036558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021010
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518846 14.118523
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518840 14.118350
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.652223053730140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0347 %
Double Excitation Contribution (+/-): 0.4864 % / 89.4790 %
||T1||/||T2|| : 0.3340
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 | 34 | | 0.200498 |
| 2 3 | 2 1 | 35 | | -0.096281 |
| 3 2 | 1 1 | 19 | | -0.200498 |
| 3 2 | 2 1 | 20 | | 0.096281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690300 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.428910 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.428910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.063355
Printed all double excitations greater than 0.189700
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.8418027462
Total MP2 energy: -124.1500934003
Total CC2 energy: -124.1523877512
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3158582 | 8.59494 | 69322.869 | 97.39 |
| ^1A1 | 2 | 0.3971379 | 10.80667 | 87161.703 | 98.05 |
| ^1A1 | 3 | 0.6039062 | 16.43312 | 132542.091 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2863109 | 7.79091 | 62837.968 | 99.48 |
| ^3A1 | 2 | 0.3398434 | 9.24761 | 74587.004 | 99.70 |
| ^3A1 | 3 | 0.5725476 | 15.57981 | 125659.665 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2799367 | 7.61747 | 61439.012 | 97.00 |
| ^1B1 | 2 | 0.4456576 | 12.12696 | 97810.527 | 97.42 |
| ^1B1 | 3 | 0.7282580 | 19.81691 | 159834.161 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1893962 | 5.15373 | 41567.660 | 99.69 |
| ^3B1 | 2 | 0.3979659 | 10.82920 | 87343.418 | 99.54 |
| ^3B1 | 3 | 0.7121146 | 19.37762 | 156291.082 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2799367 | 7.61747 | 61439.012 | 97.00 |
| ^1B2 | 2 | 0.4456576 | 12.12696 | 97810.527 | 97.42 |
| ^1B2 | 3 | 0.7282580 | 19.81691 | 159834.161 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1893962 | 5.15373 | 41567.660 | 99.69 |
| ^3B2 | 2 | 0.3979659 | 10.82920 | 87343.418 | 99.54 |
| ^3B2 | 3 | 0.7121146 | 19.37762 | 156291.082 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6039071 | 16.43315 | 132542.295 | 95.07 |
| ^1A2 | 2 | 0.6938676 | 18.88110 | 152286.337 | 95.97 |
| ^1A2 | 3 | 0.6953048 | 18.92021 | 152601.771 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5785400 | 15.74287 | 126974.849 | 99.64 |
| ^3A2 | 2 | 0.6797047 | 18.49571 | 149177.946 | 98.74 |
| ^3A2 | 3 | 0.6926875 | 18.84898 | 152027.326 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8365295185
2 ^1A1 -123.7552498073
3 ^1A1 -123.5484815450
1 ^3A1 -123.8660768994
2 ^3A1 -123.8125443503
3 ^3A1 -123.5798401822
1 ^1B1 -123.8724510143
2 ^1B1 -123.7067301944
3 ^1B1 -123.4241297224
1 ^3B1 -123.9629915553
2 ^3B1 -123.7544218520
3 ^3B1 -123.4402731777
1 ^1B2 -123.8724510143
2 ^1B2 -123.7067301944
3 ^1B2 -123.4241297224
1 ^3B2 -123.9629915553
2 ^3B2 -123.7544218520
3 ^3B2 -123.4402731777
1 ^1A2 -123.5484806143
2 ^1A2 -123.4585201369
3 ^1A2 -123.4570829168
1 ^3A2 -123.5738477670
2 ^3A2 -123.4726830089
3 ^3A2 -123.4597002800
Total SCF energy: -123.8418027462
Total RSTAR energy: -124.1523877512
Total CCSD energy: -124.1621242856
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3155136 | 8.58556 | 69247.223 | 95.67 |
| ^1A1 | 2 | 0.3927379 | 10.68694 | 86196.012 | 95.72 |
| ^1A1 | 3 | 0.5309693 | 14.44841 | 116534.289 | 47.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2883290 | 7.84583 | 63280.891 | 99.13 |
| ^3A1 | 2 | 0.3430249 | 9.33418 | 75285.271 | 99.40 |
| ^3A1 | 3 | 0.5736151 | 15.60886 | 125893.959 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2776711 | 7.55582 | 60941.767 | 94.68 |
| ^1B1 | 2 | 0.4424121 | 12.03864 | 97098.222 | 93.90 |
| ^1B1 | 3 | 0.6701897 | 18.23679 | 147089.639 | 20.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1926111 | 5.24122 | 42273.256 | 99.46 |
| ^3B1 | 2 | 0.3983141 | 10.83868 | 87419.843 | 99.07 |
| ^3B1 | 3 | 0.6682159 | 18.18308 | 146656.435 | 29.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2776711 | 7.55582 | 60941.767 | 94.68 |
| ^1B2 | 2 | 0.4424121 | 12.03864 | 97098.222 | 93.90 |
| ^1B2 | 3 | 0.6701897 | 18.23679 | 147089.639 | 20.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1926111 | 5.24122 | 42273.256 | 99.46 |
| ^3B2 | 2 | 0.3983141 | 10.83868 | 87419.843 | 99.07 |
| ^3B2 | 3 | 0.6682159 | 18.18308 | 146656.435 | 29.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5309689 | 14.44840 | 116534.198 | 39.77 |
| ^1A2 | 2 | 0.6551324 | 17.82706 | 143784.939 | 67.37 |
| ^1A2 | 3 | 0.6904283 | 18.78751 | 151531.499 | 84.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5557569 | 15.12291 | 121974.541 | 15.71 |
| ^3A2 | 2 | 0.5782394 | 15.73469 | 126908.879 | 99.07 |
| ^3A2 | 3 | 0.6759294 | 18.39297 | 148349.356 | 97.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8466107177
2 ^1A1 -123.7693863538
3 ^1A1 -123.6311549895
1 ^3A1 -123.8737953300
2 ^3A1 -123.8190993460
3 ^3A1 -123.5885091986
1 ^1B1 -123.8844531625
2 ^1B1 -123.7197122295
3 ^1B1 -123.4919345726
1 ^3B1 -123.9695131571
2 ^3B1 -123.7638101716
3 ^3B1 -123.4939083955
1 ^1B2 -123.8844531625
2 ^1B2 -123.7197122295
3 ^1B2 -123.4919345726
1 ^3B2 -123.9695131571
2 ^3B2 -123.7638101716
3 ^3B2 -123.4939083955
1 ^1A2 -123.6311554054
2 ^1A2 -123.5069918937
3 ^1A2 -123.4716959691
1 ^3A2 -123.6063673813
2 ^3A2 -123.5838848795
3 ^3A2 -123.4861948792
Total SCF energy: -123.8418027462
Total RSTAR energy: -124.1621242856
Total CC3 energy: -124.1710628788
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3130251 | 8.51784 | 68701.058 | 95.00 |
| ^1A1 | 2 | 0.3912717 | 10.64705 | 85874.216 | 95.25 |
| ^1A1 | 3 | 0.5059628 | 13.76795 | 111045.990 | 34.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2862326 | 7.78878 | 62820.792 | 99.00 |
| ^3A1 | 2 | 0.3430379 | 9.33453 | 75288.106 | 99.33 |
| ^3A1 | 3 | 0.5722696 | 15.57225 | 125598.654 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2762033 | 7.51587 | 60619.611 | 94.10 |
| ^1B1 | 2 | 0.4407878 | 11.99445 | 96741.744 | 92.89 |
| ^1B1 | 3 | 0.6317237 | 17.19008 | 138647.328 | 11.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1926868 | 5.24327 | 42289.859 | 99.40 |
| ^3B1 | 2 | 0.3974475 | 10.81510 | 87229.642 | 98.95 |
| ^3B1 | 3 | 0.6278412 | 17.08443 | 137795.208 | 14.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2762033 | 7.51587 | 60619.611 | 94.10 |
| ^1B2 | 2 | 0.4407878 | 11.99445 | 96741.744 | 92.89 |
| ^1B2 | 3 | 0.6317237 | 17.19008 | 138647.328 | 11.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1926868 | 5.24327 | 42289.859 | 99.40 |
| ^3B2 | 2 | 0.3974475 | 10.81510 | 87229.642 | 98.95 |
| ^3B2 | 3 | 0.6278412 | 17.08443 | 137795.208 | 14.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5059599 | 13.76787 | 111045.365 | 27.66 |
| ^1A2 | 2 | 0.6436231 | 17.51388 | 141258.945 | 71.20 |
| ^1A2 | 3 | 0.6795833 | 18.49240 | 149151.290 | 42.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5188398 | 14.11835 | 113872.178 | 10.03 |
| ^3A2 | 2 | 0.5771481 | 15.70500 | 126669.366 | 98.90 |
| ^3A2 | 3 | 0.6713466 | 18.26827 | 147343.547 | 92.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8580378255
2 ^1A1 -123.7797911575
3 ^1A1 -123.6651001169
1 ^3A1 -123.8848302882
2 ^3A1 -123.8280250227
3 ^3A1 -123.5987932988
1 ^1B1 -123.8948596042
2 ^1B1 -123.7302750544
3 ^1B1 -123.5393391670
1 ^3B1 -123.9783761026
2 ^3B1 -123.7736153825
3 ^3B1 -123.5432217079
1 ^1B2 -123.8948596042
2 ^1B2 -123.7302750544
3 ^1B2 -123.5393391670
1 ^3B2 -123.9783761026
2 ^3B2 -123.7736153825
3 ^3B2 -123.5432217079
1 ^1A2 -123.6651029648
2 ^1A2 -123.5274397629
3 ^1A2 -123.4914795906
1 ^3A2 -123.6522230537
2 ^3A2 -123.5939147737
3 ^3A2 -123.4997162732
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11562.041 1223.194
Date and time (Linux) : Wed Oct 9 16:39:09 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 12 minutes 43 seconds
Total wall time used in DALTON: 20 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 16:39:09 2019
Host name : nazare065.cluster
Reference in New Issue View Git Blame Copy Permalink