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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:31:09 2019
Host name : nazare086.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 3.400
*******************************************************************
*********** 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 1.24740073 Isotope 1
5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.563386 0.000000 1.000000 0.000000
IC 22.563386 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22398.19 MHz ( 0.747123 cm-1)
@ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167
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 0.69 seconds
Total CPU time used in HERMIT: 0.73 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
-26.383153 -7.696031 -1.631008 -0.787356 -0.441222
-0.246330
Huckel EWMO eigenvalues for symmetry : 2
-0.741550 -0.298350
Huckel EWMO eigenvalues for symmetry : 3
-0.741550 -0.298350
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:31:09 2019
Host name : nazare086.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 0.24 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -123.939484940 1.55D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.986914
@ MULPOP B 0.72; F -0.72;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.017533431 8.53D-01 -7.80D-02 5 1 1 0
Virial theorem: -V/T = 2.015041
@ MULPOP B 0.44; F -0.44;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.042396539 1.09D-01 -2.49D-02 5 1 1 0
Virial theorem: -V/T = 2.003386
@ MULPOP B 0.50; F -0.50;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.044489092 4.91D-02 -2.09D-03 5 1 1 0
Virial theorem: -V/T = 2.003259
@ MULPOP B 0.51; F -0.51;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.045080081 2.20D-02 -5.91D-04 5 1 1 0
Virial theorem: -V/T = 2.003451
@ MULPOP B 0.50; F -0.50;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.045230946 4.10D-03 -1.51D-04 5 1 1 0
Virial theorem: -V/T = 2.003433
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -124.045235217 7.08D-04 -4.27D-06 5 1 1 0
Virial theorem: -V/T = 2.003425
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 8 -124.045235297 1.87D-04 -7.95D-08 5 1 1 0
Virial theorem: -V/T = 2.003428
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 9 -124.045235298 1.44D-05 -1.74D-09 5 1 1 0
Virial theorem: -V/T = 2.003426
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 10 -124.045235299 2.93D-06 -2.11D-11 5 1 1 0
Virial theorem: -V/T = 2.003426
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 11 -124.045235299 5.46D-07 -1.42D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.045235298518 5.46D-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 -26.23941382 -7.81995189 -1.48355404 -0.65582779 -0.46618670
0.12526015 0.18250165 0.32539133 0.51807713 0.62745949
0.78266472 0.99477031 1.16399440 1.50957934 1.84340680
1.86783962 1.96909678 2.27950351 2.38295341 2.64908803
3.14455812 3.64969820 3.92325343 4.63929003 5.45028285
2 B1 -0.57761412 0.02341768 0.27813999 0.57934767 1.03898910
1.12618223 1.79112527 1.86241762 2.04171910 2.39510005
2.78673601 4.07895345 7.46126091 7.50449651 9.06062666
9.14137082
3 B2 -0.57761412 0.02341768 0.27813999 0.57934767 1.03898910
1.12618223 1.79112527 1.86241762 2.04171910 2.39510005
2.78673601 4.07895345 7.46126091 7.50449651 9.06062666
9.14137082
4 A2 0.51807713 1.84340680 1.96909678 2.38295341 7.45738691
8.93450252
E(LUMO) : 0.02341768 au (symmetry 3)
- E(HOMO) : -0.46618670 au (symmetry 1)
------------------------------------------
gap : 0.48960438 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.391 0.089
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.045235298518
@ Nuclear repulsion: 13.235294117647
@ Electronic energy: -137.280529416165
@ Final gradient norm: 0.000000545943
Date and time (Linux) : Wed Oct 9 16:31:09 2019
Host name : nazare086.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 0.0001 0.9984 -0.0034 0.0054 -0.0052 0.0036 0.0015
2 B :s 0.0004 -0.0086 0.0664 -0.6354 -0.7920 0.3282 0.3447
3 B :s -0.0001 0.0024 -0.0048 -0.0226 -0.0170 0.1072 1.0790
4 B :s 0.0002 -0.0017 -0.0052 0.1602 -0.0124 -0.3321 -4.7300
5 B :pz -0.0003 0.0091 0.0633 -0.1495 0.4177 0.7498 -0.2055
6 B :pz 0.0010 -0.0073 -0.0182 0.0273 -0.0088 -0.4655 -0.1378
7 B :pz 0.0004 -0.0029 -0.0126 0.0659 -0.0713 0.7403 0.1210
8 B :dxx -0.0000 0.0006 -0.0024 0.0007 -0.0061 0.0184 0.1494
9 B :dyy -0.0000 0.0006 -0.0024 0.0007 -0.0061 0.0184 0.1494
10 B :dzz -0.0001 0.0007 0.0055 -0.0160 0.0121 0.0091 0.1423
11 B :dxx -0.0001 0.0016 -0.0049 -0.0089 -0.0054 0.0961 0.7977
12 B :dyy -0.0001 0.0016 -0.0049 -0.0089 -0.0054 0.0961 0.7977
13 B :dzz 0.0003 0.0009 0.0036 -0.0174 0.0138 0.0590 0.8549
14 B :fxxz -0.0001 0.0001 -0.0002 0.0010 -0.0016 0.0347 0.0070
15 B :fyyz -0.0001 0.0001 -0.0002 0.0010 -0.0016 0.0347 0.0070
16 B :fzzz -0.0000 -0.0001 0.0034 -0.0056 0.0019 0.0324 0.0095
17 F :s 0.9949 0.0000 -0.0076 0.0039 -0.0018 -0.0043 0.0014
18 F :s -0.0178 0.0003 0.9441 0.1572 0.0167 -0.2121 0.0859
19 F :s 0.0062 -0.0003 0.0013 -0.0042 0.0008 0.0655 -0.0334
20 F :s 0.0002 0.0024 0.0189 0.0587 0.0121 -0.5995 0.2484
21 F :pz -0.0013 -0.0002 -0.0192 0.6841 -0.5065 0.3319 0.0131
22 F :pz 0.0001 -0.0007 -0.0170 0.0038 0.0056 -0.0330 -0.0217
23 F :pz 0.0010 -0.0011 0.0007 0.0167 -0.0455 0.1314 0.0565
27 F :dxx 0.0026 -0.0003 0.0004 -0.0010 -0.0013 0.0511 -0.0302
28 F :dyy 0.0026 -0.0003 0.0004 -0.0010 -0.0013 0.0511 -0.0302
29 F :dzz 0.0025 0.0000 0.0039 -0.0136 0.0055 0.0530 -0.0175
Orbital 8 9 10 11 12 13 14
1 B :s 0.0331 -0.0000 -0.1702 -0.4604 0.1473 -0.0721 0.0365
2 B :s 0.3500 -0.0000 -0.9689 -2.6797 0.5685 -0.3492 0.0882
3 B :s 0.2008 0.0000 0.2916 1.3969 0.0982 0.1085 0.3288
4 B :s -1.0937 0.0000 -0.6608 -3.0940 -1.0989 -0.5664 -0.4496
5 B :pz 0.5266 -0.0000 -0.3405 0.4263 -0.4839 -3.0645 -3.9096
6 B :pz 1.3566 0.0000 -0.2633 -0.0375 0.8119 4.2593 7.1103
7 B :pz -1.5542 -0.0000 -0.1952 0.0005 -0.4138 -0.0096 1.2311
8 B :dxx 0.0251 -0.0222 0.0313 0.1930 0.0002 0.0321 0.0385
9 B :dyy 0.0251 0.0222 0.0313 0.1930 0.0002 0.0321 0.0385
10 B :dzz 0.0291 -0.0000 0.0770 0.1752 0.0414 -0.0599 0.0679
11 B :dxx 0.1874 0.5114 0.5794 1.2081 0.2543 0.1040 0.1208
12 B :dyy 0.1874 -0.5114 0.5794 1.2081 0.2543 0.1040 0.1208
13 B :dzz 0.0068 -0.0000 -0.6026 1.6381 -0.1820 -0.0983 1.2363
14 B :fxxz -0.0758 0.0024 0.0124 0.0120 -0.0587 -0.2624 -0.3313
15 B :fyyz -0.0758 -0.0024 0.0124 0.0120 -0.0587 -0.2624 -0.3313
16 B :fzzz -0.0990 0.0000 -0.0260 0.0347 0.0073 -0.3825 -0.3883
17 F :s -0.0079 0.0000 -0.0508 0.0265 0.0209 -0.0601 0.1039
18 F :s -0.0475 0.0000 0.0763 -0.0279 -0.1180 -0.4948 0.5644
19 F :s -0.1084 -0.0000 0.0519 -0.0223 -0.3903 -0.6235 0.7762
20 F :s 0.8274 -0.0000 0.8490 -0.5810 1.9811 3.4839 -5.6843
21 F :pz 0.3401 -0.0000 -0.0898 0.0445 -0.2659 0.0299 0.0807
22 F :pz 0.0033 0.0000 0.2365 -0.1603 -1.1027 0.5559 -0.7589
23 F :pz 0.0052 -0.0000 -0.8643 0.6704 1.2308 -0.8483 2.1943
24 F :dxx -0.0096 0.0006 0.0139 -0.0067 -0.0396 -0.0477 0.0568
25 F :dyy -0.0096 -0.0006 0.0139 -0.0067 -0.0396 -0.0477 0.0568
26 F :dzz -0.0090 0.0000 0.0031 -0.0019 -0.0357 -0.0575 0.0633
27 F :dxx -0.0934 0.0063 0.0089 0.0031 -0.2851 -0.4658 0.5730
28 F :dyy -0.0934 -0.0063 0.0089 0.0031 -0.2851 -0.4658 0.5730
29 F :dzz -0.0632 -0.0000 0.0484 -0.0280 -0.2751 -0.5014 0.6631
30 F :fxxz 0.0028 -0.0003 -0.0148 0.0098 0.0755 -0.0316 0.0499
31 F :fyyz 0.0028 0.0003 -0.0148 0.0098 0.0755 -0.0316 0.0499
32 F :fzzz -0.0001 -0.0000 -0.0163 0.0104 0.0757 -0.0343 0.0490
Orbital 15
8 B :dxx 0.0235
9 B :dyy -0.0235
11 B :dxx -0.0248
12 B :dyy 0.0248
14 B :fxxz 0.4763
15 B :fyyz -0.4763
27 F :dxx 0.1217
28 F :dyy -0.1217
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.0985 -0.8250 0.2406 0.1101 0.2493 -4.6073 0.1043
2 B :px 0.0121 0.2067 1.7620 -0.2075 -0.4611 6.9139 -0.3335
3 B :px -0.0087 -0.3649 -1.4508 0.1028 -0.3370 0.5853 0.0446
4 B :dxz -0.0079 -0.0030 0.0066 -0.0389 -0.0066 -0.0055 0.4324
5 B :dxz -0.0298 0.0228 0.0093 1.0732 -0.4810 0.0227 -0.2573
6 B :fxxx 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899
7 B :fxyy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899
8 B :fxzz -0.0074 -0.0125 -0.1173 0.0116 0.0112 -0.4838 0.5216
9 F :px -0.9379 0.2115 0.0200 -0.2356 -0.2590 -0.0581 -0.2122
10 F :px 0.0135 -0.0470 -0.0519 -0.1106 -1.3829 -0.0649 0.2434
11 F :px -0.0520 0.0786 0.0683 -0.0693 1.6921 0.0334 -0.0242
13 F :dxz 0.0121 0.0057 -0.0056 0.0001 0.0385 -0.0169 -0.3739
14 F :fxxx -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203
15 F :fxyy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203
16 F :fxzz -0.0024 0.0033 0.0043 0.0078 0.0952 0.0036 -0.0113
Orbital 8 9 10 11
1 B :px 0.0000 0.0013 -0.3369 0.4568
2 B :px -0.0000 -0.1779 5.5156 -0.5908
3 B :px 0.0000 0.1029 -0.6372 -0.1782
4 B :dxz -0.0000 -1.1344 -0.0393 0.0002
5 B :dxz 0.0000 0.7039 0.0676 -0.3732
6 B :fxxx -0.2041 -0.0272 -0.8620 0.1147
7 B :fxyy 0.6124 -0.0272 -0.8620 0.1147
8 B :fxzz 0.0000 0.2570 -0.7986 -0.4074
9 F :px -0.0000 0.0173 0.0142 -0.0200
10 F :px 0.0000 0.0026 -0.0397 -0.1353
11 F :px -0.0000 -0.2885 -0.0722 0.4669
13 F :dxz 0.0000 -0.0989 0.0458 -1.0058
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.0985 -0.8250 0.2406 0.1101 0.2493 -4.6073 0.1043
2 B :py 0.0121 0.2067 1.7620 -0.2075 -0.4611 6.9139 -0.3335
3 B :py -0.0087 -0.3649 -1.4508 0.1028 -0.3370 0.5853 0.0446
4 B :dyz -0.0079 -0.0030 0.0066 -0.0389 -0.0066 -0.0055 0.4324
5 B :dyz -0.0298 0.0228 0.0093 1.0732 -0.4810 0.0227 -0.2573
6 B :fxxy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899
7 B :fyyy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899
8 B :fyzz -0.0074 -0.0125 -0.1173 0.0116 0.0112 -0.4838 0.5216
9 F :py -0.9379 0.2115 0.0200 -0.2356 -0.2590 -0.0581 -0.2122
10 F :py 0.0135 -0.0470 -0.0519 -0.1106 -1.3829 -0.0649 0.2434
11 F :py -0.0520 0.0786 0.0683 -0.0693 1.6921 0.0334 -0.0242
13 F :dyz 0.0121 0.0057 -0.0056 0.0001 0.0385 -0.0169 -0.3739
14 F :fxxy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203
15 F :fyyy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203
16 F :fyzz -0.0024 0.0033 0.0043 0.0078 0.0952 0.0036 -0.0113
Orbital 8 9 10 11
1 B :py 0.0000 0.0013 -0.3369 0.4568
2 B :py -0.0000 -0.1779 5.5156 -0.5908
3 B :py 0.0000 0.1029 -0.6372 -0.1782
4 B :dyz -0.0000 -1.1344 -0.0393 0.0002
5 B :dyz 0.0000 0.7039 0.0676 -0.3732
6 B :fxxy 0.6124 -0.0272 -0.8620 0.1147
7 B :fyyy -0.2041 -0.0272 -0.8620 0.1147
8 B :fyzz 0.0000 0.2570 -0.7986 -0.4074
9 F :py -0.0000 0.0173 0.0142 -0.0200
10 F :py 0.0000 0.0026 -0.0397 -0.1353
11 F :py -0.0000 -0.2885 -0.0722 0.4669
13 F :dyz -0.0000 -0.0989 0.0458 -1.0058
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0444 -0.0470 1.1917 0.1137 -0.0047 -0.0127
2 B :dxy 1.0228 0.0495 -0.6135 -0.1357 0.0197 0.0342
3 B :fxyz 0.0048 -0.9527 -0.0097 -0.3108 0.0425 0.0370
4 F :dxy 0.0013 0.0073 0.0010 -0.0100 -0.0156 1.1597
5 F :dxy 0.0127 -0.2433 -0.0741 0.9784 0.0063 -0.5806
6 F :fxyz -0.0007 0.0099 -0.0006 0.0002 1.0006 0.0150
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:31:09 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2394
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8200
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 : -124.3834187275525949
Iter. 1: Coupled cluster CC2 energy : -124.3826560113680273
Iter. 2: Coupled cluster CC2 energy : -124.3902239381257431
Iter. 3: Coupled cluster CC2 energy : -124.3947605502670797
Iter. 4: Coupled cluster CC2 energy : -124.3960500889721743
Iter. 5: Coupled cluster CC2 energy : -124.3963490457539933
Iter. 6: Coupled cluster CC2 energy : -124.3965318205494981
Iter. 7: Coupled cluster CC2 energy : -124.3965995106522229
Iter. 8: Coupled cluster CC2 energy : -124.3965893848813380
Iter. 9: Coupled cluster CC2 energy : -124.3965879306865787
Iter. 10: Coupled cluster CC2 energy : -124.3965881139180425
Iter. 11: Coupled cluster CC2 energy : -124.3965874747281646
Iter. 12: Coupled cluster CC2 energy : -124.3965871154590985
Iter. 13: Coupled cluster CC2 energy : -124.3965867740242004
Iter. 14: Coupled cluster CC2 energy : -124.3965865415436411
Iter. 15: Coupled cluster CC2 energy : -124.3965864689551637
Iter. 16: Coupled cluster CC2 energy : -124.3965864215200270
Iter. 17: Coupled cluster CC2 energy : -124.3965864236823649
CC2 energy converged to within 0.10D-07 is -124.396586423682
Final 2-norm of the CC vector function: 7.66097477D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0452352985
Total MP2 energy: -124.3834187276
Total CC2 energy: -124.3965864237
+--------------------------------------------+
! 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. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2006255439 5.4592987562
2 0.2009288819 5.4675530044
3 0.3320952592 9.0367716911
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.195960879827169
@@ 1 2 -124.195657541776342
@@ 1 3 -124.064491164530594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0177 %
Double Excitation Contribution : 12.9823 %
||T1||/||T2|| : 2.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.632363 |
| 3 3 | 1 1 | 97 | | 0.632363 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.073311 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.073311 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.110057 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.186165 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.110057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.186567
Printed all double excitations greater than 0.072062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7721 %
Double Excitation Contribution : 10.2279 %
||T1||/||T2|| : 2.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.654255 |
| 3 3 | 1 1 | 97 | | 0.654255 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.077247 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.077247 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.112750 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.112750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.189496
Printed all double excitations greater than 0.063962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9723 %
Double Excitation Contribution : 6.0277 %
||T1||/||T2|| : 3.9484
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 | | 0.919470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.076975 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.062548 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.077159 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.077159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.193879
Printed all double excitations greater than 0.049103
--------------------------
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. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1957110790 5.3255693639
2 0.2001711686 5.4469345761
3 0.2309657039 6.2848965080
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.200875344714987
@@ 1 2 -124.196415255096838
@@ 1 3 -124.165620719787668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0172 %
Double Excitation Contribution (+/-): 2.1098 % / 1.8730 %
||T1||/||T2|| : 4.9100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.675119 |
| 3 3 | 1 1 | 97 | | 0.675119 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.041755 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.041755 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.088278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7544 %
Double Excitation Contribution (+/-): 1.2938 % / 2.9517 %
||T1||/||T2|| : 4.7491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.675712 |
| 3 3 | 1 1 | 97 | | 0.675712 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.098022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0671 %
Double Excitation Contribution (+/-): 0.2779 % / 0.6550 %
||T1||/||T2|| : 10.3049
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 | | 0.897976 |
| 1 1 | 3 3 | 57 | | 0.384221 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.022988 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.026699 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.022988 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.026699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019317
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1908244974 5.1925987165
2 0.3081521636 8.3852469183
3 0.3600467341 9.7973700151
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.205761926244094
@@ 2 2 -124.088434260102758
@@ 2 3 -124.036539689584060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1315 %
Double Excitation Contribution : 6.8685 %
||T1||/||T2|| : 3.6823
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 | | -0.262965 |
| 2 1 | 1 3 | 31 | | 0.899893 |
| 2 1 | 2 3 | 32 | | -0.194741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.085791 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.064829 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.085763 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.057162 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8135 %
Double Excitation Contribution : 9.1865 %
||T1||/||T2|| : 3.1441
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 | | 0.893411 |
| 1 2 | 3 1 | 48 | | 0.258226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 11 3 3 | 31 65 | 5023 | 0.071679 |
| 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | 0.062823 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.129323 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.108800 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.101025 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.069557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.190592
Printed all double excitations greater than 0.060618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6298 %
Double Excitation Contribution : 7.3702 %
||T1||/||T2|| : 3.5452
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 | | 0.881860 |
| 2 1 | 1 3 | 31 | | 0.305568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.056986 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.060989 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086277 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065828 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.058069 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.089212 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.074001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192489
Printed all double excitations greater than 0.054296
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1077773365 2.9327705136
2 0.2842872099 7.7358484947
3 0.2967431602 8.0747921430
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.288809087144827
@@ 2 2 -124.112299213776708
@@ 2 3 -124.099843263513932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2915 %
Double Excitation Contribution (+/-): 0.1704 % / 0.5381 %
||T1||/||T2|| : 11.8380
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 | | 0.938083 |
| 2 1 | 2 3 | 32 | | -0.292253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.017307 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.017729 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0785 %
Double Excitation Contribution (+/-): 0.7586 % / 2.1629 %
||T1||/||T2|| : 5.7644
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 | | -0.474624 |
| 2 1 | 1 2 | 16 | | 0.800693 |
| 2 1 | 2 2 | 17 | | -0.219108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.034782 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037905 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.036974 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037602 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.035003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197057
Printed all double excitations greater than 0.034185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9845 %
Double Excitation Contribution (+/-): 0.7435 % / 2.2721 %
||T1||/||T2|| : 5.6711
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 | | 0.818564 |
| 1 2 | 3 1 | 48 | | 0.242405 |
| 2 1 | 1 2 | 16 | | 0.437699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.056420 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.043292 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.048833 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.038892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034730
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1908244974 5.1925987165
2 0.3081521636 8.3852469183
3 0.3600467341 9.7973700151
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.205761926244094
@@ 3 2 -124.088434260102758
@@ 3 3 -124.036539689584046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1315 %
Double Excitation Contribution : 6.8685 %
||T1||/||T2|| : 3.6823
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 | | -0.262965 |
| 3 1 | 1 3 | 31 | | 0.899893 |
| 3 1 | 2 3 | 32 | | -0.194741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.085791 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.064829 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075750 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.085763 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.057162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8135 %
Double Excitation Contribution : 9.1865 %
||T1||/||T2|| : 3.1441
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 | | 0.893411 |
| 1 3 | 3 1 | 54 | | 0.258226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.101025 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.069557 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.108800 |
| 1 1 3 1 | 22 19 1 3 | 73 73 | 5689 | 0.071679 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | 0.062823 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.129323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.190592
Printed all double excitations greater than 0.060618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6298 %
Double Excitation Contribution : 7.3702 %
||T1||/||T2|| : 3.5452
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 | | 0.881860 |
| 3 1 | 1 3 | 31 | | 0.305568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.056986 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.058069 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086277 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065828 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.060989 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.074001 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.089212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192489
Printed all double excitations greater than 0.054296
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1077773365 2.9327705136
2 0.2842872099 7.7358484947
3 0.2967431602 8.0747921430
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.288809087144813
@@ 3 2 -124.112299213776708
@@ 3 3 -124.099843263513932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2915 %
Double Excitation Contribution (+/-): 0.1704 % / 0.5381 %
||T1||/||T2|| : 11.8380
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 | | 0.938083 |
| 3 1 | 2 3 | 32 | | -0.292253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021879 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.017307 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.017729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0785 %
Double Excitation Contribution (+/-): 0.7586 % / 2.1629 %
||T1||/||T2|| : 5.7644
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 | | -0.474624 |
| 3 1 | 1 2 | 16 | | 0.800693 |
| 3 1 | 2 2 | 17 | | -0.219108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.034782 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037602 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037905 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.035003 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.036974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197057
Printed all double excitations greater than 0.034185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9845 %
Double Excitation Contribution (+/-): 0.7435 % / 2.2721 %
||T1||/||T2|| : 5.6711
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 | | 0.818564 |
| 1 3 | 3 1 | 54 | | 0.242405 |
| 3 1 | 1 2 | 16 | | 0.437699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.038892 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.048833 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.056420 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.043292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034730
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2009279032 5.4675263737
2 0.2028647459 5.5202305426
3 0.4963932105 13.5075463714
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.195658520438812
@@ 4 2 -124.193721677810288
@@ 4 3 -123.900193213135239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4914 %
Double Excitation Contribution : 12.5086 %
||T1||/||T2|| : 2.6447
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 | | 0.645913 |
| 3 2 | 1 1 | 19 | | 0.645875 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.115320 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.107291 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.115326 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.107285 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.076261 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.076258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.187074
Printed all double excitations greater than 0.070735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2301 %
Double Excitation Contribution : 11.7699 %
||T1||/||T2|| : 2.7379
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 | | -0.648663 |
| 3 2 | 1 1 | 19 | | 0.648727 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.103250 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.103239 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.103238 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.103250 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.076663 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.076671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.187862
Printed all double excitations greater than 0.068615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0137 %
Double Excitation Contribution : 11.9863 %
||T1||/||T2|| : 2.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.645532 |
| 3 2 | 2 1 | 20 | | 0.645561 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.081871 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.100702 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.110327 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.110330 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.100699 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.081873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.187631
Printed all double excitations greater than 0.069242
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2001708411 5.4469256639
2 0.2025132483 5.5106658059
3 0.4972499626 13.5308597820
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.196415582614819
@@ 4 2 -124.194073175426595
@@ 4 3 -123.899336461035318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7544 %
Double Excitation Contribution (+/-): 1.2938 % / 2.9518 %
||T1||/||T2|| : 4.7491
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 | | 0.675821 |
| 3 2 | 1 1 | 19 | | 0.675602 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051110 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.046911 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051127 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4835 %
Double Excitation Contribution (+/-): 1.3151 % / 3.2013 %
||T1||/||T2|| : 4.5980
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 | | -0.674959 |
| 3 2 | 1 1 | 19 | | 0.675029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057895 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.049472 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.057889 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.049477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2501 %
Double Excitation Contribution (+/-): 1.6004 % / 3.1495 %
||T1||/||T2|| : 4.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.672181 |
| 3 2 | 2 1 | 20 | | 0.672520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.043750 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.051521 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.043772 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.056560 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.056533 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.051545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.043589
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 : -124.3965864236823649
Iter. 1: Coupled cluster CCSD energy : -124.3793538394470772
Iter. 2: Coupled cluster CCSD energy : -124.3885213731800548
Iter. 3: Coupled cluster CCSD energy : -124.3959675873221897
Iter. 4: Coupled cluster CCSD energy : -124.3952330436490286
Iter. 5: Coupled cluster CCSD energy : -124.3954303092923226
Iter. 6: Coupled cluster CCSD energy : -124.3952215513409243
Iter. 7: Coupled cluster CCSD energy : -124.3951310058028241
Iter. 8: Coupled cluster CCSD energy : -124.3951324061806218
Iter. 9: Coupled cluster CCSD energy : -124.3951389034283466
Iter. 10: Coupled cluster CCSD energy : -124.3951367912850685
Iter. 11: Coupled cluster CCSD energy : -124.3951380192043104
Iter. 12: Coupled cluster CCSD energy : -124.3951377827357874
Iter. 13: Coupled cluster CCSD energy : -124.3951378677876960
Iter. 14: Coupled cluster CCSD energy : -124.3951375675888613
Iter. 15: Coupled cluster CCSD energy : -124.3951375318799677
Iter. 16: Coupled cluster CCSD energy : -124.3951375882011376
Iter. 17: Coupled cluster CCSD energy : -124.3951375800978383
CCSD energy converged to within 0.10D-07 is -124.395137580098
Final 2-norm of the CC vector function: 1.04701061D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0452352985
Total RSTAR energy: -124.3965864237
Total CCSD energy: -124.3951375801
+--------------------------------------------+
! 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 0.2412686710 6.5652545044
2 0.2573154214 7.0019087950
3 0.3485273510 9.4839116571
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.153868909098605
@@ 1 2 -124.137822158692686
@@ 1 3 -124.046610229049392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0507 %
Double Excitation Contribution : 7.9493 %
||T1||/||T2|| : 3.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.663850 |
| 3 3 | 1 1 | 97 | | 0.663850 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.080381 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.057434 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.080381 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.057434 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.059827 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.059827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.191886
Printed all double excitations greater than 0.056389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1580 %
Double Excitation Contribution : 7.8420 %
||T1||/||T2|| : 3.4281
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 | | -0.349243 |
| 2 2 | 1 1 | 82 | | 0.600962 |
| 3 3 | 1 1 | 97 | | 0.600962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.066372 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.062081 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.062081 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.081866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.191998
Printed all double excitations greater than 0.056007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7519 %
Double Excitation Contribution : 8.2481 %
||T1||/||T2|| : 3.3353
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 | | 0.830247 |
| 2 2 | 1 1 | 82 | | 0.284713 |
| 3 3 | 1 1 | 97 | | 0.284713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.068038 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.061496 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.073216 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.061278 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.061278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.191574
Printed all double excitations greater than 0.057439
--------------------------
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 0.2283554901 6.2138689776
2 0.2338455623 6.3632614421
3 0.2374550105 6.4614795245
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.166782089995522
@@ 1 2 -124.161292017778337
@@ 1 3 -124.157682569553828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8692 %
Double Excitation Contribution (+/-): 0.8517 % / 1.2791 %
||T1||/||T2|| : 6.7773
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 | | 0.547544 |
| 1 1 | 3 3 | 57 | | 0.245577 |
| 2 2 | 1 1 | 82 | | 0.530641 |
| 3 3 | 1 1 | 97 | | 0.530641 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.033544 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030762 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.033544 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030762 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.032210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5217 %
Double Excitation Contribution (+/-): 0.3451 % / 1.1332 %
||T1||/||T2|| : 8.1637
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 | | 0.781951 |
| 1 1 | 3 3 | 57 | | 0.342007 |
| 2 2 | 1 1 | 82 | | -0.329656 |
| 3 3 | 1 1 | 97 | | -0.329656 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027183 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1500 %
Double Excitation Contribution (+/-): 0.8418 % / 2.0083 %
||T1||/||T2|| : 5.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.681374 |
| 3 3 | 1 1 | 97 | | 0.681374 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.040482 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042329 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.040482 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.042329 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.048263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033764
*******************************************************************************
--------------------------
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 0.1986068114 5.4043662526
2 0.3123547105 8.4996040360
3 0.3632264918 9.8838956226
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.196530768665738
@@ 2 2 -124.082782869643552
@@ 2 3 -124.031911088334709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7225 %
Double Excitation Contribution : 7.2775 %
||T1||/||T2|| : 3.5694
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 | | -0.225011 |
| 2 1 | 1 3 | 31 | | 0.905762 |
| 2 1 | 2 3 | 32 | | -0.201702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.110069 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.080951 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.066151 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.057523 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.057523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0281 %
Double Excitation Contribution : 8.9719 %
||T1||/||T2|| : 3.1853
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 | | 0.878007 |
| 1 2 | 3 1 | 48 | | 0.303918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.079450 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.060713 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.133410 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.082721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8506 %
Double Excitation Contribution : 13.1494 %
||T1||/||T2|| : 2.5700
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 | | 0.869142 |
| 2 1 | 1 3 | 31 | | 0.233941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.074066 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.211484 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.133444 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.090636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.186387
Printed all double excitations greater than 0.072524
*******************************************************************************
--------------------------
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 0.1169208885 3.1815792178
2 0.2908158706 7.9135023900
3 0.3024659872 8.2305181888
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.278216691646435
@@ 2 2 -124.104321709471336
@@ 2 3 -124.092671592874225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2321 %
Double Excitation Contribution (+/-): 0.1124 % / 0.6555 %
||T1||/||T2|| : 11.3676
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 | | 0.936534 |
| 2 1 | 2 3 | 32 | | -0.292435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.024407 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.019756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3694 %
Double Excitation Contribution (+/-): 0.4007 % / 2.2299 %
||T1||/||T2|| : 6.0839
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 | | -0.668993 |
| 1 2 | 3 1 | 48 | | -0.244532 |
| 2 1 | 1 2 | 16 | | 0.629742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.034774 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.055234 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.034831 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.040375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0904 %
Double Excitation Contribution (+/-): 0.4048 % / 2.5048 %
||T1||/||T2|| : 5.7766
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 | | 0.656336 |
| 1 2 | 3 1 | 48 | | 0.225679 |
| 2 1 | 1 2 | 16 | | 0.649276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.050021 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.034757 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.044356 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.039276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034115
*******************************************************************************
--------------------------
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 0.1986068114 5.4043662526
2 0.3123547105 8.4996040360
3 0.3632264918 9.8838956226
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.196530768665752
@@ 3 2 -124.082782869643566
@@ 3 3 -124.031911088334724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7225 %
Double Excitation Contribution : 7.2775 %
||T1||/||T2|| : 3.5694
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 | | -0.225011 |
| 3 1 | 1 3 | 31 | | 0.905762 |
| 3 1 | 2 3 | 32 | | -0.201702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.110069 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.080951 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.066151 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.057523 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.057523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0281 %
Double Excitation Contribution : 8.9719 %
||T1||/||T2|| : 3.1853
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 | | 0.878007 |
| 1 3 | 3 1 | 54 | | 0.303918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.133410 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.082721 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.060713 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.079450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8506 %
Double Excitation Contribution : 13.1494 %
||T1||/||T2|| : 2.5700
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 | | 0.869142 |
| 3 1 | 1 3 | 31 | | 0.233941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.074066 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.211484 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.133444 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.090636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.186387
Printed all double excitations greater than 0.072524
*******************************************************************************
--------------------------
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 0.1169208885 3.1815792178
2 0.2908158706 7.9135023900
3 0.3024659872 8.2305181888
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.278216691646449
@@ 3 2 -124.104321709471350
@@ 3 3 -124.092671592874240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2321 %
Double Excitation Contribution (+/-): 0.1124 % / 0.6555 %
||T1||/||T2|| : 11.3676
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 | | 0.936534 |
| 3 1 | 2 3 | 32 | | -0.292435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.024407 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.019756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3694 %
Double Excitation Contribution (+/-): 0.4007 % / 2.2299 %
||T1||/||T2|| : 6.0839
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 | | -0.668993 |
| 1 3 | 3 1 | 54 | | -0.244532 |
| 3 1 | 1 2 | 16 | | 0.629742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.034774 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.055234 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.034831 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.040375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0904 %
Double Excitation Contribution (+/-): 0.4048 % / 2.5048 %
||T1||/||T2|| : 5.7766
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 | | 0.656336 |
| 1 3 | 3 1 | 54 | | 0.225679 |
| 3 1 | 1 2 | 16 | | 0.649276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.050021 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.034757 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.044356 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.039276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034115
*******************************************************************************
--------------------------
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 0.2412675963 6.5652252607
2 0.2431376791 6.6161128021
3 0.4173779175 11.3574308729
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.153869983786151
@@ 4 2 -124.151999900989537
@@ 4 3 -123.977759662634057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2720 %
Double Excitation Contribution : 8.7280 %
||T1||/||T2|| : 3.2338
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 | | 0.661035 |
| 3 2 | 1 1 | 19 | | 0.661036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.062857 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.062857 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.080044 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.080044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.191073
Printed all double excitations greater than 0.059086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1362 %
Double Excitation Contribution : 7.8638 %
||T1||/||T2|| : 3.4229
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 | | -0.664206 |
| 3 2 | 1 1 | 19 | | 0.664206 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.080983 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.057703 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.080983 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.057703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191975
Printed all double excitations greater than 0.056085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1013 %
Double Excitation Contribution : 91.8987 %
||T1||/||T2|| : 0.2969
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 | | 0.059064 |
| 3 2 | 1 1 | 19 | | 0.059064 |
| 4 1 | 1 3 | 13 | | -0.262930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.213109 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.213109 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.823766 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.226486 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.226486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.056926
Printed all double excitations greater than 0.191728
*******************************************************************************
--------------------------
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 0.2374520070 6.4613977933
2 0.2410977586 6.5606037406
3 0.3910366102 10.6406474394
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.157685573118798
@@ 4 2 -124.154039821529125
@@ 4 3 -124.004100969932608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution (+/-): 0.8416 % / 2.0086 %
||T1||/||T2|| : 5.8382
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 | | 0.681370 |
| 3 2 | 1 1 | 19 | | 0.681370 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.040474 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.042337 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.040474 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.042337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8580 %
Double Excitation Contribution (+/-): 0.8443 % / 2.2977 %
||T1||/||T2|| : 5.5522
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 | | -0.680949 |
| 3 2 | 1 1 | 19 | | 0.680949 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.040401 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.042354 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.040401 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.042354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6684 %
Double Excitation Contribution (+/-): 4.9130 % / 91.4186 %
||T1||/||T2|| : 0.1951
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 | | -0.133395 |
| 3 2 | 1 1 | 19 | | 0.133395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.832894 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.246496 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.246496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.038306
Printed all double excitations greater than 0.196297
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 : -124.3951375800978383
Iter. 1: Coupled cluster CC3 energy : -124.4124737914398935
Iter. 2: Coupled cluster CC3 energy : -124.4112822095112705
Iter. 3: Coupled cluster CC3 energy : -124.4127175432432750
Iter. 4: Coupled cluster CC3 energy : -124.4134710524865284
Iter. 5: Coupled cluster CC3 energy : -124.4135030921405871
Iter. 6: Coupled cluster CC3 energy : -124.4134272320423946
Iter. 7: Coupled cluster CC3 energy : -124.4134512373772878
Iter. 8: Coupled cluster CC3 energy : -124.4134505823256944
Iter. 9: Coupled cluster CC3 energy : -124.4134509982225438
Iter. 10: Coupled cluster CC3 energy : -124.4134518040162334
Iter. 11: Coupled cluster CC3 energy : -124.4134519244761066
Iter. 12: Coupled cluster CC3 energy : -124.4134519451069707
Iter. 13: Coupled cluster CC3 energy : -124.4134519314067262
Iter. 14: Coupled cluster CC3 energy : -124.4134519513427790
Iter. 15: Coupled cluster CC3 energy : -124.4134519634188223
Iter. 16: Coupled cluster CC3 energy : -124.4134519749113821
Iter. 17: Coupled cluster CC3 energy : -124.4134519754660460
CC3 energy converged to within 0.10D-07 is -124.413451975466
Final 2-norm of the CC vector function: 1.61386425D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0452352985
Total RSTAR energy: -124.3951375801
Total CC3 energy: -124.4134519755
+--------------------------------------------+
! 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= 0.348527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130872186 5.7983981754
2 0.2152517708 5.8572986358
3 0.3376845592 9.1888642832
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.200364756870925
@@ 1 2 -124.198200204713999
@@ 1 3 -124.075767416226313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7463 %
Double Excitation Contribution : 17.2537 %
||T1||/||T2|| : 2.1899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.625882 |
| 3 3 | 1 1 | 97 | | 0.625882 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.135441 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.088412 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.135441 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.088412 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.131778 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.131778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.181930
Printed all double excitations greater than 0.083075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3877 %
Double Excitation Contribution : 22.6123 %
||T1||/||T2|| : 1.8500
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 | | -0.257586 |
| 2 2 | 1 1 | 82 | | 0.564013 |
| 3 3 | 1 1 | 97 | | 0.564013 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.122389 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.122389 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.132741 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.252637 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.132741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9119
Printed all single excitations greater than 0.175941
Printed all double excitations greater than 0.095105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3290 %
Double Excitation Contribution : 12.6710 %
||T1||/||T2|| : 2.6253
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 | | 0.876469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.104795 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.086728 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.081240 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.081240 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.079790 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.083669 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.077062 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.083669 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.077062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9122
Printed all single excitations greater than 0.186900
Printed all double excitations greater than 0.071193
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= 0.337685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213364 5.805927
2 0.215791 5.871971
3 0.337784 9.191568
Converged root to diff. -0.000099 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.075668046195474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8491 %
Double Excitation Contribution : 17.1509 %
||T1||/||T2|| : 2.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.626297 |
| 3 3 | 1 1 | 97 | | 0.626297 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.134986 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.088189 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.134986 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.088189 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.131000 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.131000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.182043
Printed all double excitations greater than 0.082827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6209 %
Double Excitation Contribution : 22.3791 %
||T1||/||T2|| : 1.8624
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 | | -0.258182 |
| 2 2 | 1 1 | 82 | | 0.564887 |
| 3 3 | 1 1 | 97 | | 0.564887 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.121777 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.121777 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.131824 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.250409 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.131824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.176205
Printed all double excitations greater than 0.094613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3722 %
Double Excitation Contribution : 12.6278 %
||T1||/||T2|| : 2.6304
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 | | 0.876277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.104493 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.086544 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.080896 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.080896 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.079295 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.083473 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.076955 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.083473 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.076955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9118
Printed all single excitations greater than 0.186946
Printed all double excitations greater than 0.071071
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= 0.215791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216234 5.884026
2 0.221037 6.014725
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= 0.221037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216124 5.881035
2 0.220843 6.009433
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= 0.220843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216126 5.881086
2 0.220847 6.009550
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.192605053102469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8526 %
Double Excitation Contribution : 16.1474 %
||T1||/||T2|| : 2.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.630388 |
| 3 3 | 1 1 | 97 | | 0.630388 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.130098 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085825 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.130098 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085825 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.123682 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.183142
Printed all double excitations greater than 0.080368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7656 %
Double Excitation Contribution : 20.2344 %
||T1||/||T2|| : 1.9855
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 | | -0.264059 |
| 2 2 | 1 1 | 82 | | 0.572734 |
| 3 3 | 1 1 | 97 | | 0.572734 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.115695 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.115695 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.123021 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.229478 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.178623
Printed all double excitations greater than 0.089965
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216223 5.883733
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.197228764624512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8880 %
Double Excitation Contribution : 16.1120 %
||T1||/||T2|| : 2.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.630524 |
| 3 3 | 1 1 | 97 | | 0.630524 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.129958 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085741 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.129958 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085741 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.123398 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.183181
Printed all double excitations greater than 0.080279
--------------------------
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= 0.237455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2104394434 5.7263485464
2 0.2152385586 5.8569391135
3 0.2312853088 6.2935934003
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.203012532099493
@@ 1 2 -124.198213416915365
@@ 1 3 -124.182166666650971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3067 %
Double Excitation Contribution (+/-): 3.5612 % / 3.1320 %
||T1||/||T2|| : 3.7337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.661273 |
| 3 3 | 1 1 | 97 | | 0.661273 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.068753 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.066743 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.068753 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.066743 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.112114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.193191
Printed all double excitations greater than 0.051743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9814 %
Double Excitation Contribution (+/-): 2.0400 % / 4.9786 %
||T1||/||T2|| : 3.6398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.663512 |
| 3 3 | 1 1 | 97 | | 0.663512 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.067457 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.069644 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.067457 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.069644 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.120239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.192854
Printed all double excitations greater than 0.052985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2646 %
Double Excitation Contribution (+/-): 0.3597 % / 1.3758 %
||T1||/||T2|| : 7.5248
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 | | 0.891473 |
| 1 1 | 3 3 | 57 | | 0.384485 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.028035 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.037357 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.028035 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.037357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026347
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= 0.231285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210530 5.728799
2 0.215345 5.859835
3 0.231310 6.294268
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.182141871313235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3324 %
Double Excitation Contribution (+/-): 3.5430 % / 3.1246 %
||T1||/||T2|| : 3.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.661349 |
| 3 3 | 1 1 | 97 | | 0.661349 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.068635 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.066627 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.068635 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.066627 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.111640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.193217
Printed all double excitations greater than 0.051643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0074 %
Double Excitation Contribution (+/-): 2.0331 % / 4.9595 %
||T1||/||T2|| : 3.6470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.663619 |
| 3 3 | 1 1 | 97 | | 0.663619 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.067328 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.069543 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.067328 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.069543 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.119784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.192881
Printed all double excitations greater than 0.052887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2661 %
Double Excitation Contribution (+/-): 0.3591 % / 1.3747 %
||T1||/||T2|| : 7.5283
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 | | 0.891452 |
| 1 1 | 3 3 | 57 | | 0.384476 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.027990 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.037320 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.027990 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.037320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026335
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= 0.215345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210768 5.735291
2 0.215628 5.867533
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= 0.215628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210771 5.735377
2 0.215631 5.867615
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.197821078121137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3987 %
Double Excitation Contribution (+/-): 3.4952 % / 3.1060 %
||T1||/||T2|| : 3.7615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.661605 |
| 3 3 | 1 1 | 97 | | 0.661605 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.068303 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.066312 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.068303 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.066312 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.110419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.193286
Printed all double excitations greater than 0.051386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0753 %
Double Excitation Contribution (+/-): 2.0152 % / 4.9095 %
||T1||/||T2|| : 3.6662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.663896 |
| 3 3 | 1 1 | 97 | | 0.663896 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.066975 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.069232 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.066975 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.069232 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.118641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192951
Printed all double excitations greater than 0.052630
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210842 5.737297
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.202610182376205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4177 %
Double Excitation Contribution (+/-): 3.4824 % / 3.0999 %
||T1||/||T2|| : 3.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.661673 |
| 3 3 | 1 1 | 97 | | 0.661673 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.068209 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.066213 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.068209 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.066213 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.110097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.193306
Printed all double excitations greater than 0.051312
*******************************************************************************
--------------------------
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= 0.363226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1934321023 5.2635552531
2 0.3015595240 8.2058520692
3 0.3400721595 9.2538341921
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.220019873208301
@@ 2 2 -124.111892451486341
@@ 2 3 -124.073379815937173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6935 %
Double Excitation Contribution : 11.3065 %
||T1||/||T2|| : 2.8008
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 | | -0.236846 |
| 2 1 | 1 3 | 31 | | 0.881629 |
| 2 1 | 2 3 | 32 | | -0.196796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.136790 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097625 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.086666 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.076200 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.080680 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.188355
Printed all double excitations greater than 0.067250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5545 %
Double Excitation Contribution : 18.4455 %
||T1||/||T2|| : 2.1027
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 | | 0.819031 |
| 1 2 | 3 1 | 48 | | 0.295702 |
| 2 1 | 1 2 | 16 | | 0.187753 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.140121 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.123286 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.114957 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.193018 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.112752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.180615
Printed all double excitations greater than 0.085896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5331 %
Double Excitation Contribution : 28.4669 %
||T1||/||T2|| : 1.5852
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 | | -0.201502 |
| 2 1 | 1 2 | 16 | | 0.754615 |
| 2 1 | 1 3 | 31 | | 0.262316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.108663 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.265395 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.155139 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.224278 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.180248 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.121038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.169154
Printed all double excitations greater than 0.106709
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= 0.340072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193588 5.267810
2 0.301819 8.212916
3 0.340632 9.269080
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= 0.340632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193584 5.267689
2 0.301812 8.212719
3 0.340619 9.268715
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.072832966615223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7891 %
Double Excitation Contribution : 11.2109 %
||T1||/||T2|| : 2.8142
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 | | -0.236532 |
| 2 1 | 1 3 | 31 | | 0.882228 |
| 2 1 | 2 3 | 32 | | -0.196903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.136309 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097353 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.085896 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.075976 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079772 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.071029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.188456
Printed all double excitations greater than 0.066965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7746 %
Double Excitation Contribution : 18.2254 %
||T1||/||T2|| : 2.1182
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 | | 0.820554 |
| 1 2 | 3 1 | 48 | | 0.296091 |
| 2 1 | 1 2 | 16 | | 0.186005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.139018 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.121986 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.112832 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.192153 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.112375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.180859
Printed all double excitations greater than 0.085382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8902 %
Double Excitation Contribution : 28.1098 %
||T1||/||T2|| : 1.5992
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 | | -0.200053 |
| 2 1 | 1 2 | 16 | | 0.757338 |
| 2 1 | 1 3 | 31 | | 0.262433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.108225 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.265703 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.155472 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.221253 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.177033 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.119441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.169576
Printed all double excitations greater than 0.106037
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= 0.301812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193838 5.274607
2 0.302225 8.223953
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= 0.302225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193835 5.274521
2 0.302220 8.223819
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.111232173400779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9383 %
Double Excitation Contribution : 11.0617 %
||T1||/||T2|| : 2.8355
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 | | -0.235942 |
| 2 1 | 1 3 | 31 | | 0.883202 |
| 2 1 | 2 3 | 32 | | -0.197034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.135551 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.096932 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.084692 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.075641 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078377 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.069549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188614
Printed all double excitations greater than 0.066518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1160 %
Double Excitation Contribution : 17.8840 %
||T1||/||T2|| : 2.1428
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 | | 0.822920 |
| 1 2 | 3 1 | 48 | | 0.296635 |
| 2 1 | 1 2 | 16 | | 0.183191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.137259 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.119974 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.109508 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.190824 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.111774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.181236
Printed all double excitations greater than 0.084579
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194482 5.292117
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194478 5.292008
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.218974269043230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3002 %
Double Excitation Contribution : 10.6998 %
||T1||/||T2|| : 2.8889
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 | | -0.234678 |
| 2 1 | 1 3 | 31 | | 0.885512 |
| 2 1 | 2 3 | 32 | | -0.197374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.133641 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.095857 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081652 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.074806 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074901 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.065964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.188998
Printed all double excitations greater than 0.065421
*******************************************************************************
--------------------------
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= 0.302466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1185593528 3.2261641011
2 0.2776879729 7.5562741214
3 0.2928667686 7.9693101630
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.294892622650792
@@ 2 2 -124.135764002553600
@@ 2 3 -124.120585206855353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.2196 % / 1.0291 %
||T1||/||T2|| : 8.8929
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 | | 0.937021 |
| 2 1 | 2 3 | 32 | | -0.286542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029558 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022639 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025354 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1639 %
Double Excitation Contribution (+/-): 1.4124 % / 6.4237 %
||T1||/||T2|| : 3.4295
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 | | -0.325506 |
| 2 1 | 1 2 | 16 | | 0.844825 |
| 2 1 | 2 2 | 17 | | -0.231393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.077558 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105644 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063255 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.081723 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.099176 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.062414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4009 %
Double Excitation Contribution (+/-): 0.9649 % / 4.6342 %
||T1||/||T2|| : 4.1061
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 | | 0.848020 |
| 1 2 | 3 1 | 48 | | 0.310876 |
| 2 1 | 1 2 | 16 | | 0.302465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.068240 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.055983 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.062605 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.079166 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.051844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
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= 0.292867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118574 3.226566
2 0.277868 7.561172
3 0.292960 7.971840
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.120492232625722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7549 %
Double Excitation Contribution (+/-): 0.2186 % / 1.0265 %
||T1||/||T2|| : 8.9058
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 | | 0.937024 |
| 2 1 | 2 3 | 32 | | -0.286550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029520 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022617 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025258 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2404 %
Double Excitation Contribution (+/-): 1.3932 % / 6.3665 %
||T1||/||T2|| : 3.4478
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 | | -0.328493 |
| 2 1 | 1 2 | 16 | | 0.844001 |
| 2 1 | 2 2 | 17 | | -0.231231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.077206 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105286 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063083 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.080734 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.098112 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.061851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192084
Printed all double excitations greater than 0.055712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4253 %
Double Excitation Contribution (+/-): 0.9585 % / 4.6162 %
||T1||/||T2|| : 4.1156
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 | | 0.847060 |
| 1 2 | 3 1 | 48 | | 0.310385 |
| 2 1 | 1 2 | 16 | | 0.305737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.067917 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.055608 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.062251 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.078864 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.051679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194345
Printed all double excitations greater than 0.047221
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= 0.277868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118598 3.227222
2 0.278109 7.567734
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= 0.278109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118598 3.227218
2 0.278105 7.567634
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.135346547731629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7615 %
Double Excitation Contribution (+/-): 0.2170 % / 1.0216 %
||T1||/||T2|| : 8.9297
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 | | 0.937020 |
| 2 1 | 2 3 | 32 | | -0.286610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029473 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022591 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025105 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3560 %
Double Excitation Contribution (+/-): 1.3591 % / 6.2849 %
||T1||/||T2|| : 3.4759
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 | | -0.332471 |
| 2 1 | 1 2 | 16 | | 0.843006 |
| 2 1 | 2 2 | 17 | | -0.230982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076834 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105175 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063024 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.078961 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.096308 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.060557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192204
Printed all double excitations greater than 0.055296
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118827 3.233457
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118828 3.233461
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 -124.294624451660297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.2030 % / 0.9773 %
||T1||/||T2|| : 9.1503
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 | | 0.936984 |
| 2 1 | 2 3 | 32 | | -0.287093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.028935 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022299 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023809 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.027672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
*******************************************************************************
--------------------------
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= 0.363226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1934321023 5.2635552531
2 0.3015595240 8.2058520692
3 0.3400721595 9.2538341921
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.220019873208301
@@ 3 2 -124.111892451486341
@@ 3 3 -124.073379815937173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6935 %
Double Excitation Contribution : 11.3065 %
||T1||/||T2|| : 2.8008
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 | | -0.236846 |
| 3 1 | 1 3 | 31 | | 0.881629 |
| 3 1 | 2 3 | 32 | | -0.196796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.136790 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097625 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.080680 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.076200 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.086666 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.188355
Printed all double excitations greater than 0.067250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5545 %
Double Excitation Contribution : 18.4455 %
||T1||/||T2|| : 2.1027
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 | | 0.819031 |
| 1 3 | 3 1 | 54 | | 0.295702 |
| 3 1 | 1 2 | 16 | | 0.187753 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.193018 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.112752 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.123286 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.114957 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.140121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.180615
Printed all double excitations greater than 0.085896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5331 %
Double Excitation Contribution : 28.4669 %
||T1||/||T2|| : 1.5852
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 | | -0.201502 |
| 3 1 | 1 2 | 16 | | 0.754615 |
| 3 1 | 1 3 | 31 | | 0.262316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.108663 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.265395 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.155139 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.180248 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.224278 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.121038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.169154
Printed all double excitations greater than 0.106709
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= 0.340072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193588 5.267810
2 0.301819 8.212916
3 0.340632 9.269080
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= 0.340632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193584 5.267689
2 0.301812 8.212719
3 0.340619 9.268715
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.072832966615223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7891 %
Double Excitation Contribution : 11.2109 %
||T1||/||T2|| : 2.8142
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 | | -0.236532 |
| 3 1 | 1 3 | 31 | | 0.882228 |
| 3 1 | 2 3 | 32 | | -0.196903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.136309 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097353 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079772 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.075976 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.085896 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.071029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.188456
Printed all double excitations greater than 0.066965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7746 %
Double Excitation Contribution : 18.2254 %
||T1||/||T2|| : 2.1182
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 | | 0.820554 |
| 1 3 | 3 1 | 54 | | 0.296091 |
| 3 1 | 1 2 | 16 | | 0.186005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.192153 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.112375 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.121986 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.112832 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.139018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.180859
Printed all double excitations greater than 0.085382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8902 %
Double Excitation Contribution : 28.1098 %
||T1||/||T2|| : 1.5992
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 | | -0.200053 |
| 3 1 | 1 2 | 16 | | 0.757338 |
| 3 1 | 1 3 | 31 | | 0.262433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.108225 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.265703 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.155472 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.177033 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.221253 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.119441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.169576
Printed all double excitations greater than 0.106037
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= 0.301812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193838 5.274607
2 0.302225 8.223953
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= 0.302225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193835 5.274521
2 0.302220 8.223819
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.111232173400793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9383 %
Double Excitation Contribution : 11.0617 %
||T1||/||T2|| : 2.8355
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 | | -0.235942 |
| 3 1 | 1 3 | 31 | | 0.883202 |
| 3 1 | 2 3 | 32 | | -0.197034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.135551 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.096932 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078377 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.075641 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.084692 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.069549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188614
Printed all double excitations greater than 0.066518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1160 %
Double Excitation Contribution : 17.8840 %
||T1||/||T2|| : 2.1428
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 | | 0.822920 |
| 1 3 | 3 1 | 54 | | 0.296635 |
| 3 1 | 1 2 | 16 | | 0.183191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.190824 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.111774 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.119974 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.109508 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.137259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.181236
Printed all double excitations greater than 0.084579
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194482 5.292117
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194478 5.292008
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.218974269043230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3002 %
Double Excitation Contribution : 10.6998 %
||T1||/||T2|| : 2.8889
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 | | -0.234678 |
| 3 1 | 1 3 | 31 | | 0.885512 |
| 3 1 | 2 3 | 32 | | -0.197374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.133641 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.095857 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074901 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.074806 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081652 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.065964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.188998
Printed all double excitations greater than 0.065421
*******************************************************************************
--------------------------
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= 0.302466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1185593528 3.2261641011
2 0.2776879729 7.5562741214
3 0.2928667686 7.9693101630
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.294892622650792
@@ 3 2 -124.135764002553600
@@ 3 3 -124.120585206855367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.2196 % / 1.0291 %
||T1||/||T2|| : 8.8929
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 | | 0.937021 |
| 3 1 | 2 3 | 32 | | -0.286542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025354 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029558 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022639 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1639 %
Double Excitation Contribution (+/-): 1.4124 % / 6.4237 %
||T1||/||T2|| : 3.4295
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 | | -0.325506 |
| 3 1 | 1 2 | 16 | | 0.844825 |
| 3 1 | 2 2 | 17 | | -0.231393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.077558 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105644 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063255 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.099176 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.081723 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.062414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4009 %
Double Excitation Contribution (+/-): 0.9649 % / 4.6342 %
||T1||/||T2|| : 4.1061
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 | | 0.848020 |
| 1 3 | 3 1 | 54 | | 0.310876 |
| 3 1 | 1 2 | 16 | | 0.302465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.079166 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.051844 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.062605 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.068240 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.055983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
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= 0.292867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118574 3.226566
2 0.277868 7.561172
3 0.292960 7.971840
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.120492232625722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7549 %
Double Excitation Contribution (+/-): 0.2186 % / 1.0265 %
||T1||/||T2|| : 8.9058
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 | | 0.937024 |
| 3 1 | 2 3 | 32 | | -0.286550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025258 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029520 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022617 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2404 %
Double Excitation Contribution (+/-): 1.3932 % / 6.3665 %
||T1||/||T2|| : 3.4478
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 | | -0.328493 |
| 3 1 | 1 2 | 16 | | 0.844001 |
| 3 1 | 2 2 | 17 | | -0.231231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.077206 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105286 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063083 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.098112 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.080734 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.061851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192084
Printed all double excitations greater than 0.055712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4253 %
Double Excitation Contribution (+/-): 0.9585 % / 4.6162 %
||T1||/||T2|| : 4.1156
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 | | 0.847060 |
| 1 3 | 3 1 | 54 | | 0.310385 |
| 3 1 | 1 2 | 16 | | 0.305737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.078864 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.051679 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.062251 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.067917 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.055608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194345
Printed all double excitations greater than 0.047221
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= 0.277868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118598 3.227222
2 0.278109 7.567734
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= 0.278109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118598 3.227218
2 0.278105 7.567634
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.135346547731629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7615 %
Double Excitation Contribution (+/-): 0.2170 % / 1.0216 %
||T1||/||T2|| : 8.9297
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 | | 0.937020 |
| 3 1 | 2 3 | 32 | | -0.286610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025105 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029473 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022591 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3560 %
Double Excitation Contribution (+/-): 1.3591 % / 6.2849 %
||T1||/||T2|| : 3.4759
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 | | -0.332471 |
| 3 1 | 1 2 | 16 | | 0.843006 |
| 3 1 | 2 2 | 17 | | -0.230982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076834 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.105175 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.063024 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.096308 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.078961 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.060557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192204
Printed all double excitations greater than 0.055296
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118827 3.233457
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118828 3.233461
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 -124.294624451660297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8197 %
Double Excitation Contribution (+/-): 0.2030 % / 0.9773 %
||T1||/||T2|| : 9.1503
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 | | 0.936984 |
| 3 1 | 2 3 | 32 | | -0.287093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023809 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.028935 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022299 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.027672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021728
*******************************************************************************
--------------------------
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= 0.417378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2111490667 5.7456583809
2 0.2139940735 5.8230749537
3 0.3630752612 9.8797804300
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.202302908717058
@@ 4 2 -124.199457901928838
@@ 4 3 -124.050376714254483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9114 %
Double Excitation Contribution : 21.0886 %
||T1||/||T2|| : 1.9344
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 | | 0.611009 |
| 3 2 | 1 1 | 19 | | 0.611009 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.136141 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.132679 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.136141 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.132679 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.136157 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.136157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.177664
Printed all double excitations greater than 0.091845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6743 %
Double Excitation Contribution : 20.3257 %
||T1||/||T2|| : 1.9799
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 | | -0.614048 |
| 3 2 | 1 1 | 19 | | 0.614048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.131990 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.131990 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.131990 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.131990 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.136716 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.136716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9280
Printed all single excitations greater than 0.178521
Printed all double excitations greater than 0.090168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9315 %
Double Excitation Contribution : 95.0685 %
||T1||/||T2|| : 0.2278
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 | | 0.046425 |
| 3 2 | 1 1 | 19 | | 0.046425 |
| 4 1 | 1 3 | 13 | | -0.205401 |
| 4 1 | 3 3 | 15 | | -0.047826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.890432 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.226200 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.226200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.044414
Printed all double excitations greater than 0.195006
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= 0.363075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212697 5.787776
2 0.215457 5.862872
3 0.365011 9.932451
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= 0.365011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212645 5.786359
2 0.215408 5.861540
3 0.364944 9.930640
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.048507655038648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6246 %
Double Excitation Contribution : 20.3754 %
||T1||/||T2|| : 1.9768
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 | | 0.613922 |
| 3 2 | 1 1 | 19 | | 0.613922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.132423 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.128719 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.132423 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128719 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.133756 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.133756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.178465
Printed all double excitations greater than 0.090278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4036 %
Double Excitation Contribution : 19.5964 %
||T1||/||T2|| : 2.0256
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 | | -0.617019 |
| 3 2 | 1 1 | 19 | | 0.617019 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.127837 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.127837 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.127837 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.127837 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.134406 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.134406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.179336
Printed all double excitations greater than 0.088536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0178 %
Double Excitation Contribution : 94.9822 %
||T1||/||T2|| : 0.2298
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 | | 0.047068 |
| 3 2 | 1 1 | 19 | | 0.047068 |
| 4 1 | 1 3 | 13 | | -0.207195 |
| 4 1 | 3 3 | 15 | | -0.048079 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.889616 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.226486 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.226486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.044801
Printed all double excitations greater than 0.194918
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= 0.215408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216241 5.884221
2 0.218817 5.954304
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= 0.218817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216170 5.882299
2 0.218748 5.952426
Converged root to diff. 0.000069 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.194704339944280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2549 %
Double Excitation Contribution : 18.7451 %
||T1||/||T2|| : 2.0820
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 | | 0.620549 |
| 3 2 | 1 1 | 19 | | 0.620549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.123728 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.119496 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123728 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.119496 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.127976 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.127976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.180283
Printed all double excitations greater than 0.086591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0624 %
Double Excitation Contribution : 17.9376 %
||T1||/||T2|| : 2.1389
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 | | -0.623721 |
| 3 2 | 1 1 | 19 | | 0.623721 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.118207 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.118207 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.118207 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.118207 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.128777 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.084780 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.128777 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.084780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.181177
Printed all double excitations greater than 0.084706
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216224 5.883744
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.197228339476055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2792 %
Double Excitation Contribution : 18.7208 %
||T1||/||T2|| : 2.0837
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 | | 0.620644 |
| 3 2 | 1 1 | 19 | | 0.620644 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.123586 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.119348 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123586 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.119348 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.127911 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.127911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.180310
Printed all double excitations greater than 0.086535
*******************************************************************************
--------------------------
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= 0.391037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119961264 5.7687080452
2 0.2134045602 5.8070334788
3 0.3158893226 8.5957857244
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.201455849113316
@@ 4 2 -124.200047415302876
@@ 4 3 -124.097562652890915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1798 %
Double Excitation Contribution (+/-): 2.2438 % / 5.5764 %
||T1||/||T2|| : 3.4333
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 | | 0.660251 |
| 3 2 | 1 1 | 19 | | 0.660251 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.068558 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.064726 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.068558 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.064726 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.071270 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.073289 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.071270 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.073289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.192021
Printed all double excitations greater than 0.055929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7041 %
Double Excitation Contribution (+/-): 2.3048 % / 5.9911 %
||T1||/||T2|| : 3.3248
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 | | -0.658853 |
| 3 2 | 1 1 | 19 | | 0.658853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.071569 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.065865 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.071569 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.065865 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.071932 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.073810 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.071932 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.073810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191524
Printed all double excitations greater than 0.057605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8189 %
Double Excitation Contribution (+/-): 11.9657 % / 85.2154 %
||T1||/||T2|| : 0.1703
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 | | -0.115825 |
| 3 2 | 1 1 | 19 | | 0.115825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.313365 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.825500 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.234570 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.234570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.033579
Printed all double excitations greater than 0.197161
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= 0.315889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213685 5.814655
2 0.215271 5.857819
3 0.319321 8.689157
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= 0.319321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213615 5.812763
2 0.215192 5.855683
3 0.319171 8.685083
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= 0.319171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213613 5.812717
2 0.215191 5.855640
3 0.319178 8.685262
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.094274466859432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5886 %
Double Excitation Contribution (+/-): 2.1401 % / 5.2714 %
||T1||/||T2|| : 3.5345
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 | | 0.661923 |
| 3 2 | 1 1 | 19 | | 0.661923 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.065382 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.061291 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.065382 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.061291 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.069337 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.071501 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.069337 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.071501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192446
Printed all double excitations greater than 0.054448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1254 %
Double Excitation Contribution (+/-): 2.1951 % / 5.6795 %
||T1||/||T2|| : 3.4204
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 | | -0.660587 |
| 3 2 | 1 1 | 19 | | 0.660587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.068657 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.062532 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.068657 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.062532 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.069931 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.071976 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.069931 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.071976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191964
Printed all double excitations greater than 0.056123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8828 %
Double Excitation Contribution (+/-): 11.7100 % / 85.4072 %
||T1||/||T2|| : 0.1723
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 | | -0.117194 |
| 3 2 | 1 1 | 19 | | 0.117194 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.309840 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.827106 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.235267 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.235267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.033958
Printed all double excitations greater than 0.197096
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= 0.215191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215642 5.867910
2 0.217437 5.916772
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= 0.217437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215593 5.866594
2 0.217383 5.915287
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.196069168287892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0678 %
Double Excitation Contribution (+/-): 2.0166 % / 4.9156 %
||T1||/||T2|| : 3.6641
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 | | 0.663878 |
| 3 2 | 1 1 | 19 | | 0.663878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061585 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.057202 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061585 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.057202 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.066990 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.069263 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.066990 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.069263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192943
Printed all double excitations greater than 0.052658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6217 %
Double Excitation Contribution (+/-): 2.0647 % / 5.3136 %
||T1||/||T2|| : 3.5431
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 | | -0.662627 |
| 3 2 | 1 1 | 19 | | 0.662627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.065151 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.058558 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.065151 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.058558 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.067506 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.069651 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.067506 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.069651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192480
Printed all double excitations greater than 0.054326
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215636 5.867759
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.197815786026794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0738 %
Double Excitation Contribution (+/-): 2.0150 % / 4.9112 %
||T1||/||T2|| : 3.6658
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 | | 0.663898 |
| 3 2 | 1 1 | 19 | | 0.663898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061541 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.057163 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061541 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.057163 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.066970 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.069237 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.066970 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.069237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192950
Printed all double excitations greater than 0.052635
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0452352985
Total MP2 energy: -124.3834187276
Total CC2 energy: -124.3965864237
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2006255 | 5.45930 | 44032.217 | 87.02 |
| ^1A1 | 2 | 0.2009289 | 5.46755 | 44098.792 | 89.77 |
| ^1A1 | 3 | 0.3320953 | 9.03677 | 72886.484 | 93.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1957111 | 5.32557 | 42953.617 | 96.02 |
| ^3A1 | 2 | 0.2001712 | 5.44693 | 43932.493 | 95.75 |
| ^3A1 | 3 | 0.2309657 | 6.28490 | 50691.112 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1908245 | 5.19260 | 41881.136 | 93.13 |
| ^1B1 | 2 | 0.3081522 | 8.38525 | 67631.582 | 90.81 |
| ^1B1 | 3 | 0.3600467 | 9.79737 | 79021.124 | 92.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1077773 | 2.93277 | 23654.391 | 99.29 |
| ^3B1 | 2 | 0.2842872 | 7.73585 | 62393.830 | 97.08 |
| ^3B1 | 3 | 0.2967432 | 8.07479 | 65127.595 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1908245 | 5.19260 | 41881.136 | 93.13 |
| ^1B2 | 2 | 0.3081522 | 8.38525 | 67631.582 | 90.81 |
| ^1B2 | 3 | 0.3600467 | 9.79737 | 79021.124 | 92.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1077773 | 2.93277 | 23654.391 | 99.29 |
| ^3B2 | 2 | 0.2842872 | 7.73585 | 62393.830 | 97.08 |
| ^3B2 | 3 | 0.2967432 | 8.07479 | 65127.595 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2009279 | 5.46753 | 44098.577 | 87.49 |
| ^1A2 | 2 | 0.2028647 | 5.52023 | 44523.665 | 88.23 |
| ^1A2 | 3 | 0.4963932 | 13.50755 | 108945.716 | 88.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2001708 | 5.44693 | 43932.421 | 95.75 |
| ^3A2 | 2 | 0.2025132 | 5.51067 | 44446.520 | 95.48 |
| ^3A2 | 3 | 0.4972500 | 13.53086 | 109133.751 | 95.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1959608798
2 ^1A1 -124.1956575418
3 ^1A1 -124.0644911645
1 ^3A1 -124.2008753447
2 ^3A1 -124.1964152551
3 ^3A1 -124.1656207198
1 ^1B1 -124.2057619262
2 ^1B1 -124.0884342601
3 ^1B1 -124.0365396896
1 ^3B1 -124.2888090871
2 ^3B1 -124.1122992138
3 ^3B1 -124.0998432635
1 ^1B2 -124.2057619262
2 ^1B2 -124.0884342601
3 ^1B2 -124.0365396896
1 ^3B2 -124.2888090871
2 ^3B2 -124.1122992138
3 ^3B2 -124.0998432635
1 ^1A2 -124.1956585204
2 ^1A2 -124.1937216778
3 ^1A2 -123.9001932131
1 ^3A2 -124.1964155826
2 ^3A2 -124.1940731754
3 ^3A2 -123.8993364610
Total SCF energy: -124.0452352985
Total RSTAR energy: -124.3965864237
Total CCSD energy: -124.3951375801
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2412687 | 6.56525 | 52952.352 | 92.05 |
| ^1A1 | 2 | 0.2573154 | 7.00191 | 56474.207 | 92.16 |
| ^1A1 | 3 | 0.3485274 | 9.48391 | 76492.911 | 91.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2283555 | 6.21387 | 50118.237 | 97.87 |
| ^3A1 | 2 | 0.2338456 | 6.36326 | 51323.168 | 98.52 |
| ^3A1 | 3 | 0.2374550 | 6.46148 | 52115.350 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1986068 | 5.40437 | 43589.156 | 92.72 |
| ^1B1 | 2 | 0.3123547 | 8.49960 | 68553.934 | 91.03 |
| ^1B1 | 3 | 0.3632265 | 9.88390 | 79719.000 | 86.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1169209 | 3.18158 | 25661.169 | 99.23 |
| ^3B1 | 2 | 0.2908159 | 7.91350 | 63826.705 | 97.37 |
| ^3B1 | 3 | 0.3024660 | 8.23052 | 66383.610 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1986068 | 5.40437 | 43589.156 | 92.72 |
| ^1B2 | 2 | 0.3123547 | 8.49960 | 68553.934 | 91.03 |
| ^1B2 | 3 | 0.3632265 | 9.88390 | 79719.000 | 86.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1169209 | 3.18158 | 25661.169 | 99.23 |
| ^3B2 | 2 | 0.2908159 | 7.91350 | 63826.705 | 97.37 |
| ^3B2 | 3 | 0.3024660 | 8.23052 | 66383.610 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2412676 | 6.56523 | 52952.116 | 91.27 |
| ^1A2 | 2 | 0.2431377 | 6.61611 | 53362.552 | 92.14 |
| ^1A2 | 3 | 0.4173779 | 11.35743 | 91603.864 | 8.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2374520 | 6.46140 | 52114.691 | 97.15 |
| ^3A2 | 2 | 0.2410978 | 6.56060 | 52914.841 | 96.86 |
| ^3A2 | 3 | 0.3910366 | 10.64065 | 85822.615 | 3.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1538689091
2 ^1A1 -124.1378221587
3 ^1A1 -124.0466102290
1 ^3A1 -124.1667820900
2 ^3A1 -124.1612920178
3 ^3A1 -124.1576825696
1 ^1B1 -124.1965307687
2 ^1B1 -124.0827828696
3 ^1B1 -124.0319110883
1 ^3B1 -124.2782166916
2 ^3B1 -124.1043217095
3 ^3B1 -124.0926715929
1 ^1B2 -124.1965307687
2 ^1B2 -124.0827828696
3 ^1B2 -124.0319110883
1 ^3B2 -124.2782166916
2 ^3B2 -124.1043217095
3 ^3B2 -124.0926715929
1 ^1A2 -124.1538699838
2 ^1A2 -124.1519999010
3 ^1A2 -123.9777596626
1 ^3A2 -124.1576855731
2 ^3A2 -124.1540398215
3 ^3A2 -124.0041009699
Total SCF energy: -124.0452352985
Total RSTAR energy: -124.3951375801
Total CC3 energy: -124.4134519755
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2162232 | 5.88373 | 47455.509 | 83.89 |
| ^1A1 | 2 | 0.2208469 | 6.00955 | 48470.296 | 79.77 |
| ^1A1 | 3 | 0.3377839 | 9.19157 | 74135.003 | 87.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2108418 | 5.73730 | 46274.424 | 93.42 |
| ^3A1 | 2 | 0.2156309 | 5.86762 | 47325.511 | 93.08 |
| ^3A1 | 3 | 0.2313101 | 6.29427 | 50766.699 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1944777 | 5.29201 | 42682.923 | 89.30 |
| ^1B1 | 2 | 0.3022198 | 8.22382 | 66329.579 | 82.12 |
| ^1B1 | 3 | 0.3406190 | 9.26871 | 74757.231 | 71.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1188275 | 3.23346 | 26079.627 | 98.82 |
| ^3B1 | 2 | 0.2781054 | 7.56763 | 61037.086 | 92.36 |
| ^3B1 | 3 | 0.2929597 | 7.97184 | 64297.231 | 94.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1944777 | 5.29201 | 42682.923 | 89.30 |
| ^1B2 | 2 | 0.3022198 | 8.22382 | 66329.579 | 82.12 |
| ^1B2 | 3 | 0.3406190 | 9.26871 | 74757.231 | 71.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1188275 | 3.23346 | 26079.627 | 98.82 |
| ^3B2 | 2 | 0.2781054 | 7.56763 | 61037.086 | 92.36 |
| ^3B2 | 3 | 0.2929597 | 7.97184 | 64297.231 | 94.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2162236 | 5.88374 | 47455.602 | 81.28 |
| ^1A2 | 2 | 0.2187476 | 5.95243 | 48009.556 | 82.06 |
| ^1A2 | 3 | 0.3649443 | 9.93064 | 80096.019 | 5.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2156362 | 5.86776 | 47326.673 | 93.07 |
| ^3A2 | 2 | 0.2173828 | 5.91529 | 47710.011 | 92.62 |
| ^3A2 | 3 | 0.3191775 | 8.68526 | 70051.365 | 2.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1972287646
2 ^1A1 -124.1926050531
3 ^1A1 -124.0756680462
1 ^3A1 -124.2026101824
2 ^3A1 -124.1978210781
3 ^3A1 -124.1821418713
1 ^1B1 -124.2189742690
2 ^1B1 -124.1112321734
3 ^1B1 -124.0728329666
1 ^3B1 -124.2946244517
2 ^3B1 -124.1353465477
3 ^3B1 -124.1204922326
1 ^1B2 -124.2189742690
2 ^1B2 -124.1112321734
3 ^1B2 -124.0728329666
1 ^3B2 -124.2946244517
2 ^3B2 -124.1353465477
3 ^3B2 -124.1204922326
1 ^1A2 -124.1972283395
2 ^1A2 -124.1947043399
3 ^1A2 -124.0485076550
1 ^3A2 -124.1978157860
2 ^3A2 -124.1960691683
3 ^3A2 -124.0942744669
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 17104.208 1774.575
Date and time (Linux) : Wed Oct 9 17:00:43 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 45 minutes 5 seconds
Total wall time used in DALTON: 29 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 17:00:43 2019
Host name : nazare086.cluster
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