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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 15:56:09 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
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
*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 3.500
*******************************************************************
*********** 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 1.28408899 Isotope 1
5 : 0.00000000 0.00000000 -2.21591101 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 -2.2159110086
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.910163 0.000000 1.000000 0.000000
IC 23.910163 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21136.58 MHz ( 0.705040 cm-1)
@ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907
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 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 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
-26.383091 -7.695872 -1.624712 -0.784499 -0.445271
-0.251654
Huckel EWMO eigenvalues for symmetry : 2
-0.740164 -0.299736
Huckel EWMO eigenvalues for symmetry : 3
-0.740164 -0.299736
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:56:09 2019
Host name : nazare077.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
-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 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.927416171 1.57D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.986094
@ MULPOP B 0.74; F -0.74;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.003318988 9.00D-01 -7.59D-02 5 1 1 0
Virial theorem: -V/T = 2.015717
@ MULPOP B 0.46; F -0.46;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.030579756 1.07D-01 -2.73D-02 5 1 1 0
Virial theorem: -V/T = 2.003606
@ MULPOP B 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.032637506 4.86D-02 -2.06D-03 5 1 1 0
Virial theorem: -V/T = 2.003164
@ MULPOP B 0.53; F -0.53;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.033232027 2.21D-02 -5.95D-04 5 1 1 0
Virial theorem: -V/T = 2.003394
@ MULPOP B 0.53; F -0.53;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.033391766 4.33D-03 -1.60D-04 5 1 1 0
Virial theorem: -V/T = 2.003374
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 7 -124.033396465 7.88D-04 -4.70D-06 5 1 1 0
Virial theorem: -V/T = 2.003357
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 8 -124.033396560 2.37D-04 -9.50D-08 5 1 1 0
Virial theorem: -V/T = 2.003363
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 9 -124.033396563 1.41D-05 -2.78D-09 5 1 1 0
Virial theorem: -V/T = 2.003360
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 10 -124.033396563 3.32D-06 -2.77D-11 5 1 1 0
Virial theorem: -V/T = 2.003360
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 11 -124.033396563 5.90D-07 -1.79D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.033396562834 5.90D-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 -26.22661912 -7.82895432 -1.46853308 -0.64370534 -0.46897993
0.11397532 0.18061598 0.31513271 0.51499416 0.62439846
0.78102815 0.99291772 1.16557282 1.49160981 1.84622548
1.84663195 1.96286677 2.24243390 2.38080688 2.62929081
3.14709288 3.64607597 3.90436564 4.53828822 5.43442214
2 B1 -0.56484400 0.01773331 0.27535346 0.57174132 1.04240217
1.12082596 1.79292051 1.85734194 2.02932611 2.39050551
2.74496860 4.08249336 7.47387852 7.50459828 9.05053119
9.14292102
3 B2 -0.56484400 0.01773331 0.27535346 0.57174132 1.04240217
1.12082596 1.79292051 1.85734194 2.02932611 2.39050551
2.74496860 4.08249336 7.47387852 7.50459828 9.05053119
9.14292102
4 A2 0.51499416 1.84622548 1.96286677 2.38080688 7.46762276
8.94369952
E(LUMO) : 0.01773331 au (symmetry 2)
- E(HOMO) : -0.46897993 au (symmetry 1)
------------------------------------------
gap : 0.48671324 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.394 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.033396562834
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -136.890539419977
@ Final gradient norm: 0.000000590159
Date and time (Linux) : Wed Oct 9 15:56:10 2019
Host name : nazare077.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 -0.0024 0.0039 0.0047 0.0036 0.0026
2 B :s 0.0003 -0.0086 0.0617 -0.6847 0.7609 0.3357 0.3402
3 B :s -0.0001 0.0023 -0.0050 -0.0249 0.0183 0.1295 1.0690
4 B :s 0.0003 -0.0018 -0.0029 0.1613 0.0042 -0.4541 -4.6988
5 B :pz -0.0002 0.0088 0.0555 -0.1204 -0.4055 0.7769 -0.2236
6 B :pz 0.0009 -0.0069 -0.0154 0.0204 0.0029 -0.4214 -0.1560
7 B :pz 0.0004 -0.0028 -0.0095 0.0559 0.0672 0.6663 0.1287
8 B :dxx -0.0000 0.0006 -0.0022 -0.0000 0.0061 0.0210 0.1478
9 B :dyy -0.0000 0.0006 -0.0022 -0.0000 0.0061 0.0210 0.1478
10 B :dzz -0.0001 0.0007 0.0046 -0.0141 -0.0115 0.0129 0.1410
11 B :dxx -0.0001 0.0017 -0.0049 -0.0098 0.0056 0.1125 0.7888
12 B :dyy -0.0001 0.0017 -0.0049 -0.0098 0.0056 0.1125 0.7888
13 B :dzz 0.0002 0.0010 0.0035 -0.0177 -0.0144 0.0720 0.8497
14 B :fxxz -0.0001 0.0001 -0.0002 0.0010 0.0018 0.0312 0.0080
15 B :fyyz -0.0001 0.0001 -0.0002 0.0010 0.0018 0.0312 0.0080
16 B :fzzz -0.0000 -0.0001 0.0032 -0.0051 -0.0021 0.0290 0.0111
17 F :s 0.9949 -0.0000 -0.0077 0.0042 0.0025 -0.0044 0.0014
18 F :s -0.0177 0.0002 0.9447 0.1507 -0.0051 -0.2018 0.0892
19 F :s 0.0062 -0.0003 0.0008 -0.0044 -0.0014 0.0598 -0.0334
20 F :s 0.0003 0.0021 0.0243 0.0539 -0.0080 -0.5413 0.2566
21 F :pz -0.0012 -0.0001 -0.0158 0.6489 0.5502 0.3495 -0.0093
22 F :pz 0.0001 -0.0007 -0.0169 0.0037 -0.0065 -0.0391 -0.0097
23 F :pz 0.0009 -0.0010 -0.0003 0.0198 0.0495 0.1337 0.0453
27 F :dxx 0.0026 -0.0003 -0.0000 -0.0011 0.0009 0.0462 -0.0295
28 F :dyy 0.0026 -0.0003 -0.0000 -0.0011 0.0009 0.0462 -0.0295
29 F :dzz 0.0025 0.0000 0.0033 -0.0130 -0.0063 0.0494 -0.0198
Orbital 8 9 10 11 12 13 14
1 B :s 0.0354 -0.0000 0.1563 0.4660 0.1409 -0.0682 0.0266
2 B :s 0.3413 0.0000 0.9073 2.7027 0.5569 -0.3496 0.0384
3 B :s 0.2054 -0.0000 -0.3239 -1.3776 0.0898 0.1384 0.2544
4 B :s -1.1343 0.0000 0.8000 3.0426 -1.0694 -0.6282 -0.3171
5 B :pz 0.4897 -0.0000 0.3324 -0.4791 -0.5059 -3.0837 -3.8519
6 B :pz 1.3834 0.0000 0.1386 0.1961 0.8672 4.3208 6.8305
7 B :pz -1.5810 0.0000 0.2253 0.0031 -0.4074 -0.0042 1.2187
8 B :dxx 0.0251 -0.0218 -0.0356 -0.1904 0.0021 0.0318 0.0295
9 B :dyy 0.0251 0.0218 -0.0356 -0.1904 0.0021 0.0318 0.0295
10 B :dzz 0.0304 0.0000 -0.0838 -0.1716 0.0293 -0.0436 0.0517
11 B :dxx 0.1835 0.5113 -0.6057 -1.1967 0.2396 0.1293 0.0870
12 B :dyy 0.1835 -0.5113 -0.6057 -1.1967 0.2396 0.1293 0.0870
13 B :dzz 0.0353 0.0000 0.5473 -1.6022 -0.1671 -0.0783 1.1458
14 B :fxxz -0.0782 0.0018 -0.0062 -0.0214 -0.0654 -0.2601 -0.3294
15 B :fyyz -0.0782 -0.0018 -0.0062 -0.0214 -0.0654 -0.2601 -0.3294
16 B :fzzz -0.0988 0.0000 0.0247 -0.0395 0.0006 -0.3841 -0.3766
17 F :s -0.0059 0.0000 0.0475 -0.0234 0.0197 -0.0543 0.0918
18 F :s -0.0239 0.0000 -0.0825 0.0392 -0.1397 -0.4730 0.5213
19 F :s -0.1098 0.0000 -0.0552 0.0294 -0.4165 -0.6054 0.7526
20 F :s 0.8310 -0.0000 -0.7202 0.4497 2.0912 3.3457 -5.3002
21 F :pz 0.3033 -0.0000 0.0946 -0.0552 -0.2625 0.0460 0.0732
22 F :pz 0.0223 0.0000 -0.2360 0.1612 -1.0873 0.6235 -0.7763
23 F :pz -0.0078 0.0000 0.7858 -0.6216 1.1843 -0.8564 2.1057
24 F :dxx -0.0098 0.0005 -0.0137 0.0071 -0.0416 -0.0470 0.0561
25 F :dyy -0.0098 -0.0005 -0.0137 0.0071 -0.0416 -0.0470 0.0561
26 F :dzz -0.0092 -0.0000 -0.0036 0.0022 -0.0385 -0.0551 0.0629
27 F :dxx -0.0933 0.0060 -0.0127 0.0037 -0.3053 -0.4509 0.5522
28 F :dyy -0.0933 -0.0060 -0.0127 0.0037 -0.3053 -0.4509 0.5522
29 F :dzz -0.0682 0.0000 -0.0497 0.0324 -0.2942 -0.4912 0.6404
30 F :fxxz 0.0013 -0.0003 0.0147 -0.0102 0.0751 -0.0369 0.0512
31 F :fyyz 0.0013 0.0003 0.0147 -0.0102 0.0751 -0.0369 0.0512
32 F :fzzz -0.0013 0.0000 0.0162 -0.0107 0.0750 -0.0386 0.0509
Orbital 15
8 B :dxx 0.0227
9 B :dyy -0.0227
11 B :dxx -0.0217
12 B :dyy 0.0217
14 B :fxxz 0.4818
15 B :fyyz -0.4818
27 F :dxx 0.1079
28 F :dyy -0.1079
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.0916 -0.8314 0.2418 0.1061 0.2486 4.6031 0.1215
2 B :px 0.0108 0.1974 1.7534 -0.2129 -0.4486 -6.9042 -0.3238
3 B :px -0.0121 -0.3492 -1.4559 0.1021 -0.3245 -0.5801 0.0412
4 B :dxz -0.0064 -0.0032 0.0054 -0.0369 -0.0027 0.0043 0.3878
5 B :dxz -0.0298 0.0247 0.0134 1.0610 -0.4607 -0.0152 -0.2230
6 B :fxxx 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974
7 B :fxyy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974
8 B :fxzz -0.0067 -0.0117 -0.1168 0.0108 0.0202 0.4805 0.5377
9 F :px -0.9393 0.2015 0.0274 -0.2287 -0.2659 0.0572 -0.1906
10 F :px 0.0168 -0.0452 -0.0532 -0.1071 -1.3785 0.0653 0.2639
11 F :px -0.0559 0.0739 0.0717 -0.0511 1.6626 -0.0448 -0.0661
13 F :dxz 0.0115 0.0053 -0.0045 -0.0019 0.0365 0.0180 -0.3704
14 F :fxxx -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218
15 F :fxyy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218
16 F :fxzz -0.0026 0.0032 0.0042 0.0076 0.0951 -0.0035 -0.0123
Orbital 8 9 10 11
1 B :px -0.0000 0.0217 -0.3322 0.4548
2 B :px -0.0000 -0.1960 5.5099 -0.6928
3 B :px 0.0000 0.0923 -0.6428 -0.1573
4 B :dxz 0.0000 -1.1504 -0.0398 0.0453
5 B :dxz -0.0000 0.6972 0.0554 -0.3656
6 B :fxxx -0.2041 -0.0197 -0.8585 0.1304
7 B :fxyy 0.6124 -0.0197 -0.8585 0.1304
8 B :fxzz -0.0000 0.2230 -0.8146 -0.3662
9 F :px 0.0000 0.0125 0.0076 -0.0507
10 F :px -0.0000 0.0225 -0.0396 -0.0945
11 F :px 0.0000 -0.2697 -0.0502 0.4339
13 F :dxz -0.0000 -0.1070 0.0330 -0.9924
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.0916 -0.8314 0.2418 0.1061 0.2486 4.6031 0.1215
2 B :py 0.0108 0.1974 1.7534 -0.2129 -0.4486 -6.9042 -0.3238
3 B :py -0.0121 -0.3492 -1.4559 0.1021 -0.3245 -0.5801 0.0412
4 B :dyz -0.0064 -0.0032 0.0054 -0.0369 -0.0027 0.0043 0.3878
5 B :dyz -0.0298 0.0247 0.0134 1.0610 -0.4607 -0.0152 -0.2230
6 B :fxxy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974
7 B :fyyy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974
8 B :fyzz -0.0067 -0.0117 -0.1168 0.0108 0.0202 0.4805 0.5377
9 F :py -0.9393 0.2015 0.0274 -0.2287 -0.2659 0.0572 -0.1906
10 F :py 0.0168 -0.0452 -0.0532 -0.1071 -1.3785 0.0653 0.2639
11 F :py -0.0559 0.0739 0.0717 -0.0511 1.6626 -0.0448 -0.0661
13 F :dyz 0.0115 0.0053 -0.0045 -0.0019 0.0365 0.0180 -0.3704
14 F :fxxy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218
15 F :fyyy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218
16 F :fyzz -0.0026 0.0032 0.0042 0.0076 0.0951 -0.0035 -0.0123
Orbital 8 9 10 11
1 B :py 0.0000 0.0217 -0.3322 0.4548
2 B :py -0.0000 -0.1960 5.5099 -0.6928
3 B :py 0.0000 0.0923 -0.6428 -0.1573
4 B :dyz -0.0000 -1.1504 -0.0398 0.0453
5 B :dyz 0.0000 0.6972 0.0554 -0.3656
6 B :fxxy 0.6124 -0.0197 -0.8585 0.1304
7 B :fyyy -0.2041 -0.0197 -0.8585 0.1304
8 B :fyzz 0.0000 0.2230 -0.8146 -0.3662
9 F :py -0.0000 0.0125 0.0076 -0.0507
10 F :py 0.0000 0.0225 -0.0396 -0.0945
11 F :py -0.0000 -0.2697 -0.0502 0.4339
13 F :dyz 0.0000 -0.1070 0.0330 -0.9924
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0436 0.0454 1.1916 0.1156 -0.0061 -0.0127
2 B :dxy 1.0225 -0.0434 -0.6146 -0.1300 0.0190 0.0315
3 B :fxyz 0.0035 0.9636 -0.0118 -0.2723 0.0355 0.0318
4 F :dxy 0.0010 -0.0070 0.0012 -0.0106 -0.0130 1.1595
5 F :dxy 0.0120 0.2158 -0.0760 0.9836 0.0062 -0.5790
6 F :fxyz -0.0007 -0.0090 -0.0000 -0.0005 1.0004 0.0124
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:56:10 2019
Host name : nazare077.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.3965036263059289
Iter. 1: Coupled cluster CC2 energy : -124.3956791187180073
Iter. 2: Coupled cluster CC2 energy : -124.4036233696688782
Iter. 3: Coupled cluster CC2 energy : -124.4084718917373209
Iter. 4: Coupled cluster CC2 energy : -124.4100850147125641
Iter. 5: Coupled cluster CC2 energy : -124.4105114291126739
Iter. 6: Coupled cluster CC2 energy : -124.4107957026636768
Iter. 7: Coupled cluster CC2 energy : -124.4109044872021741
Iter. 8: Coupled cluster CC2 energy : -124.4108939575531565
Iter. 9: Coupled cluster CC2 energy : -124.4108915857659241
Iter. 10: Coupled cluster CC2 energy : -124.4108915326466018
Iter. 11: Coupled cluster CC2 energy : -124.4108906205330527
Iter. 12: Coupled cluster CC2 energy : -124.4108898341623899
Iter. 13: Coupled cluster CC2 energy : -124.4108892011144718
Iter. 14: Coupled cluster CC2 energy : -124.4108887331065318
Iter. 15: Coupled cluster CC2 energy : -124.4108885565442932
Iter. 16: Coupled cluster CC2 energy : -124.4108885286269270
Iter. 17: Coupled cluster CC2 energy : -124.4108885408941489
Iter. 18: Coupled cluster CC2 energy : -124.4108885397045157
CC2 energy converged to within 0.10D-07 is -124.410888539705
Final 2-norm of the CC vector function: 1.01630121D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0333965628
Total MP2 energy: -124.3965036263
Total CC2 energy: -124.4108885397
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1802896536 4.9059310343
2 0.1823704937 4.9625535739
3 0.3199820415 8.7071542703
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.230598886062253
@@ 1 2 -124.228518045959191
@@ 1 3 -124.090906498250376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1120 %
Double Excitation Contribution : 13.8880 %
||T1||/||T2|| : 2.4901
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 | 136 | | 0.632177 |
| 3 3 | 1 1 | 151 | | 0.632177 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.083328 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.083328 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.114560 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.194072 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.114560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.185593
Printed all double excitations greater than 0.074533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0927 %
Double Excitation Contribution : 10.9073 %
||T1||/||T2|| : 2.8580
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 | 136 | | -0.652748 |
| 3 3 | 1 1 | 151 | | 0.652748 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.067131 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.088483 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067131 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.088483 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.117422 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.117422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.188778
Printed all double excitations greater than 0.066052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0632 %
Double Excitation Contribution : 6.9368 %
||T1||/||T2|| : 3.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.917904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.101632 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.070471 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.082702 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.082702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.192939
Printed all double excitations greater than 0.052676
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1783888238 4.8542068233
2 0.1822284369 4.9586880107
3 0.2181598477 5.9364314345
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.232499715901199
@@ 1 2 -124.228660102794279
@@ 1 3 -124.192728692019557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6952 %
Double Excitation Contribution (+/-): 2.3016 % / 2.0032 %
||T1||/||T2|| : 4.7149
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 | 136 | | 0.675111 |
| 3 3 | 1 1 | 151 | | 0.675111 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.047130 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043697 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.047130 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043697 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.092544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4194 %
Double Excitation Contribution (+/-): 1.4022 % / 3.1784 %
||T1||/||T2|| : 4.5641
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 | 136 | | -0.675610 |
| 3 3 | 1 1 | 151 | | 0.675610 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.046294 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.045613 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.046294 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.045613 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.102558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9592 %
Double Excitation Contribution (+/-): 0.3129 % / 0.7280 %
||T1||/||T2|| : 9.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.906999 |
| 1 1 | 3 5 | 111 | | 0.356167 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.024650 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.029509 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.024650 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.029509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020404
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818095057 4.9472883122
2 0.2836788352 7.7192937778
3 0.3496726250 9.5150761470
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.229079034019009
@@ 2 2 -124.127209704471213
@@ 2 3 -124.061215914688262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0831 %
Double Excitation Contribution : 7.9169 %
||T1||/||T2|| : 3.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.263814 |
| 2 1 | 1 5 | 61 | | 0.895128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.058890 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.089593 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.079418 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.057307 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.057180 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.098430 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.065346 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.063497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1870 %
Double Excitation Contribution : 9.8130 %
||T1||/||T2|| : 3.0316
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 | 76 | | 0.897570 |
| 1 2 | 3 1 | 78 | | 0.243526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 8 3 5 | 37 116 | 12457 | 0.077724 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.114049 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.070654 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134878 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.113882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.189934
Printed all double excitations greater than 0.062651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8665 %
Double Excitation Contribution : 7.1335 %
||T1||/||T2|| : 3.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.888011 |
| 2 1 | 1 5 | 61 | | -0.304539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.097332 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.065102 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.076861 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.054496 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.092750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192734
Printed all double excitations greater than 0.053417
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065443656 2.8992196664
2 0.2649281815 7.2090625347
3 0.2749770475 7.4825060885
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.304344174152959
@@ 2 2 -124.145960358210402
@@ 2 3 -124.135911492200691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1539 %
Double Excitation Contribution (+/-): 0.2027 % / 0.6434 %
||T1||/||T2|| : 10.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.935719 |
| 2 1 | 2 5 | 62 | | -0.281495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.018677 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.019252 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.023783 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.018420 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.019756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0333 %
Double Excitation Contribution (+/-): 0.7509 % / 2.2158 %
||T1||/||T2|| : 5.7190
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 | 76 | | 0.661075 |
| 2 1 | 1 4 | 46 | | -0.654011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.034778 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.043933 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.036400 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.040734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7358 %
Double Excitation Contribution (+/-): 0.7836 % / 2.4806 %
||T1||/||T2|| : 5.4438
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 | 76 | | 0.698100 |
| 2 1 | 1 4 | 46 | | 0.616254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.036450 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.037623 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.051238 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.038703 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.043529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036134
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1818095057 4.9472883122
2 0.2836788352 7.7192937778
3 0.3496726250 9.5150761470
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.229079034019009
@@ 3 2 -124.127209704471198
@@ 3 3 -124.061215914688262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0831 %
Double Excitation Contribution : 7.9169 %
||T1||/||T2|| : 3.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.263814 |
| 3 1 | 1 5 | 61 | | 0.895128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.058890 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.079418 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.089593 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.057307 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063497 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.098430 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.065346 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.057180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1870 %
Double Excitation Contribution : 9.8130 %
||T1||/||T2|| : 3.0316
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 | 82 | | 0.897570 |
| 1 3 | 3 1 | 84 | | 0.243526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 17 4 5 | 55 125 | 13447 | 0.077724 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.113882 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134878 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.114049 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.070654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.189934
Printed all double excitations greater than 0.062651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8665 %
Double Excitation Contribution : 7.1335 %
||T1||/||T2|| : 3.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.888011 |
| 3 1 | 1 5 | 61 | | -0.304539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.097332 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.065102 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.092750 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.054496 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.076861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192734
Printed all double excitations greater than 0.053417
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065443656 2.8992196664
2 0.2649281815 7.2090625347
3 0.2749770475 7.4825060885
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.304344174152959
@@ 3 2 -124.145960358210402
@@ 3 3 -124.135911492200691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1539 %
Double Excitation Contribution (+/-): 0.2027 % / 0.6434 %
||T1||/||T2|| : 10.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.935719 |
| 3 1 | 2 5 | 62 | | -0.281495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.023783 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.018677 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019756 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.018420 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.019252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0333 %
Double Excitation Contribution (+/-): 0.7509 % / 2.2158 %
||T1||/||T2|| : 5.7190
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 | 82 | | 0.661075 |
| 3 1 | 1 4 | 46 | | -0.654011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.040734 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.043933 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.034778 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.036400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7358 %
Double Excitation Contribution (+/-): 0.7836 % / 2.4806 %
||T1||/||T2|| : 5.4438
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 | 82 | | 0.698100 |
| 3 1 | 1 4 | 46 | | 0.616254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.036450 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.043529 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.051238 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.037623 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.038703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036134
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1823694949 4.9625263948
2 0.1843999525 5.0177779570
3 0.4807341342 13.0814412287
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.228519044771843
@@ 4 2 -124.226488587161285
@@ 4 3 -123.930154405499337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6482 %
Double Excitation Contribution : 13.3518 %
||T1||/||T2|| : 2.5475
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 | 46 | | 0.643717 |
| 3 2 | 1 1 | 31 | | 0.643749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.087263 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.111713 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.111707 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.119883 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.087260 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.186170
Printed all double excitations greater than 0.073080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4194 %
Double Excitation Contribution : 12.5806 %
||T1||/||T2|| : 2.6360
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 | 46 | | 0.646707 |
| 3 2 | 1 1 | 31 | | -0.646630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.087763 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.107531 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.107544 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.107545 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.087774 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.107530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.186997
Printed all double excitations greater than 0.070938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3177 %
Double Excitation Contribution : 12.6823 %
||T1||/||T2|| : 2.6239
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 | 47 | | 0.643775 |
| 3 2 | 2 1 | 32 | | 0.643734 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.092612 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | 0.092615 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.114313 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.114310 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.104394 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.104396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.186888
Printed all double excitations greater than 0.071225
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1822279969 4.9586760363
2 0.1840715755 5.0088423632
3 0.4815636566 13.1040136826
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.228660542847621
@@ 4 2 -124.226816964200864
@@ 4 3 -123.929324883055969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4194 %
Double Excitation Contribution (+/-): 1.4022 % / 3.1784 %
||T1||/||T2|| : 4.5641
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 | 46 | | 0.675466 |
| 3 2 | 1 1 | 31 | | 0.675754 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.046303 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.045621 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.049137 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.049115 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053418 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.046284 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.045603 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1389 %
Double Excitation Contribution (+/-): 1.4219 % / 3.4392 %
||T1||/||T2|| : 4.4240
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 | 46 | | 0.674829 |
| 3 2 | 1 1 | 31 | | -0.674705 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.046373 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.045761 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.051773 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051782 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.060374 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.046382 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.045770 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.060364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9288 %
Double Excitation Contribution (+/-): 1.7232 % / 3.3481 %
||T1||/||T2|| : 4.3266
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 | 47 | | 0.672094 |
| 3 2 | 2 1 | 32 | | 0.671791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.045431 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.046739 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.048368 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.046760 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.048389 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.058711 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.058685 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.053511 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.045452 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.053535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4108885397045157
Iter. 1: Coupled cluster CCSD energy : -124.3917032093998074
Iter. 2: Coupled cluster CCSD energy : -124.4011538473333474
Iter. 3: Coupled cluster CCSD energy : -124.4090211742680054
Iter. 4: Coupled cluster CCSD energy : -124.4082214004993148
Iter. 5: Coupled cluster CCSD energy : -124.4084373472438614
Iter. 6: Coupled cluster CCSD energy : -124.4081885310379789
Iter. 7: Coupled cluster CCSD energy : -124.4080756507818393
Iter. 8: Coupled cluster CCSD energy : -124.4080785248141865
Iter. 9: Coupled cluster CCSD energy : -124.4080884701124887
Iter. 10: Coupled cluster CCSD energy : -124.4080856800480888
Iter. 11: Coupled cluster CCSD energy : -124.4080874957779344
Iter. 12: Coupled cluster CCSD energy : -124.4080873448636453
Iter. 13: Coupled cluster CCSD energy : -124.4080875429830115
Iter. 14: Coupled cluster CCSD energy : -124.4080870654058373
Iter. 15: Coupled cluster CCSD energy : -124.4080870090945865
Iter. 16: Coupled cluster CCSD energy : -124.4080870967666641
Iter. 17: Coupled cluster CCSD energy : -124.4080870813170492
Iter. 18: Coupled cluster CCSD energy : -124.4080870899015281
CCSD energy converged to within 0.10D-07 is -124.408087089902
Final 2-norm of the CC vector function: 8.68491159D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0333965628
Total RSTAR energy: -124.4108885397
Total CCSD energy: -124.4080870899
+--------------------------------------------+
! 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: 27462
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 0.2271965020 6.1823313077
2 0.2408822973 6.5547407421
3 0.3389549879 9.2234344051
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.180890587878352
@@ 1 2 -124.167204792570601
@@ 1 3 -124.069132102020092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0631 %
Double Excitation Contribution : 7.9369 %
||T1||/||T2|| : 3.4058
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 | 136 | | -0.665134 |
| 3 3 | 1 1 | 151 | | 0.665134 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.086331 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.086331 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.058685 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.058685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191899
Printed all double excitations greater than 0.056345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0131 %
Double Excitation Contribution : 7.9869 %
||T1||/||T2|| : 3.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.345281 |
| 2 2 | 1 1 | 136 | | 0.604055 |
| 3 3 | 1 1 | 151 | | 0.604055 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.074813 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.065111 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.065111 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.081165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.191847
Printed all double excitations greater than 0.056522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8374 %
Double Excitation Contribution : 8.1626 %
||T1||/||T2|| : 3.3543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.832840 |
| 2 2 | 1 1 | 136 | | -0.284326 |
| 3 3 | 1 1 | 151 | | -0.284326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.095053 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.072041 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.058181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.191664
Printed all double excitations greater than 0.057140
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.2140390500 5.8242988251
2 0.2201758312 5.9912891366
3 0.2236900130 6.0869148875
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.194048039915856
@@ 1 2 -124.187911258698250
@@ 1 3 -124.184397076908837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0788 %
Double Excitation Contribution (+/-): 0.7785 % / 1.1426 %
||T1||/||T2|| : 7.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.653063 |
| 1 1 | 3 5 | 111 | | 0.268223 |
| 2 2 | 1 1 | 136 | | -0.462215 |
| 3 3 | 1 1 | 151 | | -0.462215 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.033445 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.033445 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.027765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1915 %
Double Excitation Contribution (+/-): 0.4582 % / 1.3503 %
||T1||/||T2|| : 7.3686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.701743 |
| 1 1 | 3 5 | 111 | | 0.282120 |
| 2 2 | 1 1 | 136 | | 0.429932 |
| 3 3 | 1 1 | 151 | | 0.429932 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.027599 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.031548 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.027599 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.031548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1029 %
Double Excitation Contribution (+/-): 0.8640 % / 2.0331 %
||T1||/||T2|| : 5.7894
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 | 136 | | -0.682559 |
| 3 3 | 1 1 | 151 | | 0.682559 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.042603 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.045408 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.042603 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.045408 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.047497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.1911500166 5.2014565436
2 0.2882492801 7.8436619095
3 0.3520408829 9.5795197233
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.216937073296307
@@ 2 2 -124.119837809783874
@@ 2 3 -124.056046206959721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3395 %
Double Excitation Contribution : 7.6605 %
||T1||/||T2|| : 3.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.225210 |
| 2 1 | 1 5 | 61 | | 0.904933 |
| 2 1 | 2 5 | 62 | | -0.197384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075683 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.122723 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.080078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192187
Printed all double excitations greater than 0.055355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9400 %
Double Excitation Contribution : 9.0600 %
||T1||/||T2|| : 3.1682
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 | 76 | | 0.886302 |
| 1 2 | 3 1 | 78 | | 0.284964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.143119 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.079900 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.079320 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.060928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.190725
Printed all double excitations greater than 0.060200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8362 %
Double Excitation Contribution : 13.1638 %
||T1||/||T2|| : 2.5684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.875317 |
| 2 1 | 1 5 | 61 | | -0.230659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.228558 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.128284 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.085158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.186372
Printed all double excitations greater than 0.072564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1156278129 3.1463928432
2 0.2700509994 7.3484614997
3 0.2827505958 7.6940350991
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.292459276962674
@@ 2 2 -124.138036090548169
@@ 2 3 -124.125336494058558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.1231 % / 0.7081 %
||T1||/||T2|| : 10.9223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.933581 |
| 2 1 | 2 5 | 62 | | -0.281833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029319 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.020991 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.019724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5362 %
Double Excitation Contribution (+/-): 0.3726 % / 2.0912 %
||T1||/||T2|| : 6.2918
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 | 76 | | 0.804242 |
| 1 2 | 3 1 | 78 | | 0.266445 |
| 2 1 | 1 4 | 46 | | -0.445972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.044593 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.051950 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | -0.033344 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.032389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8534 %
Double Excitation Contribution (+/-): 0.4089 % / 2.7377 %
||T1||/||T2|| : 5.5480
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 | 76 | | 0.484198 |
| 2 1 | 1 4 | 46 | | 0.789642 |
| 2 1 | 2 4 | 47 | | -0.207139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.067099 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.041695 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.056461 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.036349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035477
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.1911500166 5.2014565436
2 0.2882492801 7.8436619095
3 0.3520408829 9.5795197233
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.216937073296307
@@ 3 2 -124.119837809783874
@@ 3 3 -124.056046206959721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3395 %
Double Excitation Contribution : 7.6605 %
||T1||/||T2|| : 3.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.225210 |
| 3 1 | 1 5 | 61 | | 0.904933 |
| 3 1 | 2 5 | 62 | | -0.197384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075683 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.122723 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.080078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192187
Printed all double excitations greater than 0.055355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9400 %
Double Excitation Contribution : 9.0600 %
||T1||/||T2|| : 3.1682
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 | 82 | | 0.886302 |
| 1 3 | 3 1 | 84 | | 0.284964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.060928 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.079320 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.143119 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.079900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.190725
Printed all double excitations greater than 0.060200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8362 %
Double Excitation Contribution : 13.1638 %
||T1||/||T2|| : 2.5684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.875317 |
| 3 1 | 1 5 | 61 | | -0.230659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.228558 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.128284 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.085158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.186372
Printed all double excitations greater than 0.072564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1156278129 3.1463928432
2 0.2700509994 7.3484614997
3 0.2827505958 7.6940350991
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.292459276962674
@@ 3 2 -124.138036090548169
@@ 3 3 -124.125336494058544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.1231 % / 0.7081 %
||T1||/||T2|| : 10.9223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.933581 |
| 3 1 | 2 5 | 62 | | -0.281833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029319 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.020991 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.019724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5362 %
Double Excitation Contribution (+/-): 0.3726 % / 2.0912 %
||T1||/||T2|| : 6.2918
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 | 82 | | 0.804242 |
| 1 3 | 3 1 | 84 | | 0.266445 |
| 3 1 | 1 4 | 46 | | -0.445972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.044593 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.032389 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.051950 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | -0.033344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8534 %
Double Excitation Contribution (+/-): 0.4089 % / 2.7377 %
||T1||/||T2|| : 5.5480
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 | 82 | | 0.484198 |
| 3 1 | 1 4 | 46 | | 0.789642 |
| 3 1 | 2 4 | 47 | | -0.207139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.067099 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.041695 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.056461 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.036349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035477
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.2271956289 6.1823075501
2 0.2288562285 6.2274947636
3 0.4196176821 11.4183779699
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.180891460954115
@@ 4 2 -124.179230861362356
@@ 4 3 -123.988469407766729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3497 %
Double Excitation Contribution : 8.6503 %
||T1||/||T2|| : 3.2497
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 | 46 | | 0.662552 |
| 3 2 | 1 1 | 31 | | 0.662552 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.085998 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.061659 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.085998 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.061659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.191154
Printed all double excitations greater than 0.058823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0593 %
Double Excitation Contribution : 7.9407 %
||T1||/||T2|| : 3.4049
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 | 46 | | 0.665143 |
| 3 2 | 1 1 | 31 | | -0.665143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.086889 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.086889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9646 %
Double Excitation Contribution : 92.0354 %
||T1||/||T2|| : 0.2942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.261524 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.261741 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.261741 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.799587 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.210150 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.210150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.056443
Printed all double excitations greater than 0.191870
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.2236865250 6.0868199752
2 0.2271362525 6.1806918356
3 0.3917821980 10.6609359157
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.184400564870842
@@ 4 2 -124.180950837373018
@@ 4 3 -124.016304891926623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1026 %
Double Excitation Contribution (+/-): 0.8639 % / 2.0335 %
||T1||/||T2|| : 5.7892
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 | 46 | | 0.682555 |
| 3 2 | 1 1 | 31 | | 0.682555 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.042596 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.045419 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.042596 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.045419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8673 %
Double Excitation Contribution (+/-): 0.8642 % / 2.2685 %
||T1||/||T2|| : 5.5607
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 | 46 | | 0.682235 |
| 3 2 | 1 1 | 31 | | -0.682235 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.042433 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.045399 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.042433 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.045399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7730 %
Double Excitation Contribution (+/-): 5.6186 % / 91.6085 %
||T1||/||T2|| : 0.1689
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 | 46 | | 0.116175 |
| 3 2 | 1 1 | 31 | | -0.116175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.217468 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.211615 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.217468 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.816010 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.231916 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.231916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.033304
Printed all double excitations greater than 0.197208
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4080870899015281
Iter. 1: Coupled cluster CC3 energy : -124.4262535738451447
Iter. 2: Coupled cluster CC3 energy : -124.4250089843568361
Iter. 3: Coupled cluster CC3 energy : -124.4266791096033700
Iter. 4: Coupled cluster CC3 energy : -124.4275914240222392
Iter. 5: Coupled cluster CC3 energy : -124.4276681011981367
Iter. 6: Coupled cluster CC3 energy : -124.4275701148696953
Iter. 7: Coupled cluster CC3 energy : -124.4276036559210468
Iter. 8: Coupled cluster CC3 energy : -124.4276039057037622
Iter. 9: Coupled cluster CC3 energy : -124.4276045689509687
Iter. 10: Coupled cluster CC3 energy : -124.4276056655837976
Iter. 11: Coupled cluster CC3 energy : -124.4276058912775085
Iter. 12: Coupled cluster CC3 energy : -124.4276058663071609
Iter. 13: Coupled cluster CC3 energy : -124.4276058454204588
Iter. 14: Coupled cluster CC3 energy : -124.4276058728112986
Iter. 15: Coupled cluster CC3 energy : -124.4276058923162793
Iter. 16: Coupled cluster CC3 energy : -124.4276059150001856
Iter. 17: Coupled cluster CC3 energy : -124.4276059166011663
CC3 energy converged to within 0.10D-07 is -124.427605916601
Final 2-norm of the CC vector function: 3.02742227D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0333965628
Total RSTAR energy: -124.4080870899
Total CC3 energy: -124.4276059166
+--------------------------------------------+
! 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: 27462
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= 0.338955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1924118387 5.2357924702
2 0.1945108628 5.2929098207
3 0.3262657042 8.8781414317
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.235194077871284
@@ 1 2 -124.233095053798422
@@ 1 3 -124.101340212394348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8563 %
Double Excitation Contribution : 25.1437 %
||T1||/||T2|| : 1.7254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.238554 |
| 2 2 | 1 1 | 136 | | 0.560351 |
| 3 3 | 1 1 | 151 | | 0.560351 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.137072 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.137072 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.141690 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.273810 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.141690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.173039
Printed all double excitations greater than 0.100287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4548 %
Double Excitation Contribution : 18.5452 %
||T1||/||T2|| : 2.0958
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 | 136 | | -0.621911 |
| 3 3 | 1 1 | 151 | | 0.621911 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.150782 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.088314 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.150782 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.088314 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.139382 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.139382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.180505
Printed all double excitations greater than 0.086128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1890 %
Double Excitation Contribution : 13.8110 %
||T1||/||T2|| : 2.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.875679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.145748 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.101728 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.086890 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.086890 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.083803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9058
Printed all single excitations greater than 0.185676
Printed all double excitations greater than 0.074326
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= 0.326266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193200 5.257235
2 0.194920 5.304036
3 0.326412 8.882131
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= 0.326412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193191 5.256999
2 0.194917 5.303961
3 0.326410 8.882081
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.101195436364904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1993 %
Double Excitation Contribution : 24.8007 %
||T1||/||T2|| : 1.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.239444 |
| 2 2 | 1 1 | 136 | | 0.561644 |
| 3 3 | 1 1 | 151 | | 0.561644 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.136150 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.136150 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.140423 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.270730 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.140423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.173435
Printed all double excitations greater than 0.099601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6044 %
Double Excitation Contribution : 18.3956 %
||T1||/||T2|| : 2.1062
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 | 136 | | -0.622523 |
| 3 3 | 1 1 | 151 | | 0.622523 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.150088 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.088019 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.150088 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.088019 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.138315 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.138315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.180670
Printed all double excitations greater than 0.085780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2690 %
Double Excitation Contribution : 13.7310 %
||T1||/||T2|| : 2.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.875628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.145169 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.101439 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.086426 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.086426 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.083155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.185762
Printed all double excitations greater than 0.074111
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= 0.194917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198676 5.406243
2 0.200132 5.445875
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= 0.200132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198544 5.402666
2 0.199892 5.439330
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= 0.199892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198548 5.402753
2 0.199901 5.439592
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.227704585194161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9055 %
Double Excitation Contribution : 17.0945 %
||T1||/||T2|| : 2.2022
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 | 136 | | -0.627831 |
| 3 3 | 1 1 | 151 | | 0.627831 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.143721 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085234 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.143721 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085234 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.129070 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.129070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.182105
Printed all double excitations greater than 0.082691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0417 %
Double Excitation Contribution : 21.9583 %
||T1||/||T2|| : 1.8852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.247555 |
| 2 2 | 1 1 | 136 | | 0.572092 |
| 3 3 | 1 1 | 151 | | 0.572092 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.128016 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.128016 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.129425 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.244363 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.129425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9175
Printed all single excitations greater than 0.176682
Printed all double excitations greater than 0.093719
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198585 5.403779
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.229020703097646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9188 %
Double Excitation Contribution : 17.0812 %
||T1||/||T2|| : 2.2033
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 | 136 | | -0.627880 |
| 3 3 | 1 1 | 151 | | 0.627880 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.143675 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085205 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.143675 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085205 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.128972 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.128972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.182119
Printed all double excitations greater than 0.082659
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.223690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1938088799 5.2738078946
2 0.1979174598 5.3856080396
3 0.2177057563 5.9240749791
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.233797036690092
@@ 1 2 -124.229688456834168
@@ 1 3 -124.209900160310582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6540 %
Double Excitation Contribution (+/-): 3.9964 % / 3.3496 %
||T1||/||T2|| : 3.5515
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 | 136 | | -0.660091 |
| 3 3 | 1 1 | 151 | | -0.660091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.076196 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.073648 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.076196 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.073648 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.120348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3227 %
Double Excitation Contribution (+/-): 2.2601 % / 5.4172 %
||T1||/||T2|| : 3.4678
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 | 136 | | -0.662283 |
| 3 3 | 1 1 | 151 | | 0.662283 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.074381 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.077194 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.074381 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.077194 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.127904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.192169
Printed all double excitations greater than 0.055416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1284 %
Double Excitation Contribution (+/-): 0.4003 % / 1.4713 %
||T1||/||T2|| : 7.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.899242 |
| 1 1 | 3 5 | 111 | | 0.357911 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.030428 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.040033 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.030428 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.040033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027362
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= 0.217706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193920 5.276845
2 0.198047 5.389146
3 0.217730 5.924736
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.209875879746903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6854 %
Double Excitation Contribution (+/-): 3.9740 % / 3.3406 %
||T1||/||T2|| : 3.5597
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 | 136 | | -0.660185 |
| 3 3 | 1 1 | 151 | | -0.660185 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.076053 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.073503 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.076053 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.073503 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.119802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192547
Printed all double excitations greater than 0.054091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3541 %
Double Excitation Contribution (+/-): 2.2517 % / 5.3942 %
||T1||/||T2|| : 3.4755
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 | 136 | | -0.662410 |
| 3 3 | 1 1 | 151 | | 0.662410 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.074224 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.077069 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.074224 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.077069 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.127384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.192202
Printed all double excitations greater than 0.055302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1302 %
Double Excitation Contribution (+/-): 0.3995 % / 1.4702 %
||T1||/||T2|| : 7.2445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.899220 |
| 1 1 | 3 5 | 111 | | 0.357895 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.030376 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.039996 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.030376 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.039996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027348
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= 0.198047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194312 5.287511
2 0.198493 5.401265
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= 0.198493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194317 5.287646
2 0.198498 5.401393
Converged root to diff. -0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.229108379611290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7894 %
Double Excitation Contribution (+/-): 3.9024 % / 3.3083 %
||T1||/||T2|| : 3.5873
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 | 136 | | -0.660494 |
| 3 3 | 1 1 | 151 | | -0.660494 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.075566 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.072947 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.075566 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.072947 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.118047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192654
Printed all double excitations greater than 0.053705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4578 %
Double Excitation Contribution (+/-): 2.2236 % / 5.3186 %
||T1||/||T2|| : 3.5013
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 | 136 | | -0.662837 |
| 3 3 | 1 1 | 151 | | 0.662837 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.073681 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.076588 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.073681 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.076588 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.125748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192310
Printed all double excitations greater than 0.054926
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194376 5.289249
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.233229571948058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8076 %
Double Excitation Contribution (+/-): 3.8886 % / 3.3038 %
||T1||/||T2|| : 3.5922
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 | 136 | | -0.660566 |
| 3 3 | 1 1 | 151 | | -0.660566 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.075466 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.072880 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.075466 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.072880 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.117723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192673
Printed all double excitations greater than 0.053637
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.352041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844597241 5.0194044248
2 0.2769149305 7.5352385678
3 0.3283142446 8.9338850505
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.243146192464081
@@ 2 2 -124.150690986083688
@@ 2 3 -124.099291672034340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1272 %
Double Excitation Contribution : 12.8728 %
||T1||/||T2|| : 2.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.240244 |
| 2 1 | 1 5 | 61 | | 0.873165 |
| 2 1 | 2 5 | 62 | | -0.193323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.087487 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.083440 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.089146 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.082758 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.154732 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.097449 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.091252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.186684
Printed all double excitations greater than 0.071757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3822 %
Double Excitation Contribution : 18.6178 %
||T1||/||T2|| : 2.0907
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 | 76 | | 0.833055 |
| 1 2 | 3 1 | 78 | | 0.279049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.209950 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.110565 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.091368 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.147460 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.131748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.180424
Printed all double excitations greater than 0.086297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.8160 %
Double Excitation Contribution : 29.1840 %
||T1||/||T2|| : 1.5577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.762064 |
| 2 1 | 1 5 | 61 | | -0.271951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.295982 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.152919 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.178948 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.225637 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.117062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.168304
Printed all double excitations greater than 0.108044
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= 0.328314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184670 5.025129
2 0.277209 7.543238
3 0.328931 8.950676
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= 0.328931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184663 5.024943
2 0.277200 7.542984
3 0.328915 8.950239
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.098690668884686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2637 %
Double Excitation Contribution : 12.7363 %
||T1||/||T2|| : 2.6176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.239805 |
| 2 1 | 1 5 | 61 | | 0.874038 |
| 2 1 | 2 5 | 62 | | -0.193427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.086623 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.082385 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.088860 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.081312 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.154136 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.097165 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.089937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.186830
Printed all double excitations greater than 0.071376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6071 %
Double Excitation Contribution : 18.3929 %
||T1||/||T2|| : 2.1064
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 | 76 | | 0.834384 |
| 1 2 | 3 1 | 78 | | 0.279329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.208871 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.110129 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.089687 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.146090 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.130124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.180673
Printed all double excitations greater than 0.085774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2108 %
Double Excitation Contribution : 28.7892 %
||T1||/||T2|| : 1.5727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.764829 |
| 2 1 | 1 5 | 61 | | -0.271755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.296235 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.153213 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.175343 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.222073 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.115333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.168773
Printed all double excitations greater than 0.107311
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= 0.277200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185097 5.036747
2 0.277804 7.559428
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= 0.277804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185091 5.036579
2 0.277796 7.559204
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.149810268296847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5353 %
Double Excitation Contribution : 12.4647 %
||T1||/||T2|| : 2.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.238812 |
| 2 1 | 1 5 | 61 | | 0.875813 |
| 2 1 | 2 5 | 62 | | -0.193607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.084873 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.080299 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.088290 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.078403 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.152924 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.096578 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.187121
Printed all double excitations greater than 0.070611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0577 %
Double Excitation Contribution : 17.9423 %
||T1||/||T2|| : 2.1386
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 | 76 | | 0.837043 |
| 1 2 | 3 1 | 78 | | 0.279836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.206710 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.109223 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.086283 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.143292 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.126896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.181171
Printed all double excitations greater than 0.084717
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185796 5.055766
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185791 5.055642
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.241814472896365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9516 %
Double Excitation Contribution : 12.0484 %
||T1||/||T2|| : 2.7018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.237378 |
| 2 1 | 1 5 | 61 | | 0.878501 |
| 2 1 | 2 5 | 62 | | -0.193906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.082093 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.077007 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.087381 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.073954 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.150983 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.095634 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.083264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.187565
Printed all double excitations greater than 0.069422
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.282751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1171961078 3.1890683181
2 0.2589840270 7.0473138616
3 0.2699018286 7.3444023561
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.310409808768995
@@ 2 2 -124.168621889649813
@@ 2 3 -124.157704088032943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5524 %
Double Excitation Contribution (+/-): 0.2620 % / 1.1856 %
||T1||/||T2|| : 8.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934130 |
| 2 1 | 2 5 | 62 | | -0.276559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.026997 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036527 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024585 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.025181 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.034355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5672 %
Double Excitation Contribution (+/-): 1.2706 % / 6.1622 %
||T1||/||T2|| : 3.5290
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 | 76 | | 0.465312 |
| 2 1 | 1 4 | 46 | | -0.775114 |
| 2 1 | 2 4 | 47 | | 0.210236 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.111529 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.060193 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.074364 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.089320 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.069088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192424
Printed all double excitations greater than 0.054526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7609 %
Double Excitation Contribution (+/-): 1.0616 % / 5.1775 %
||T1||/||T2|| : 3.8766
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 | 76 | | 0.793600 |
| 1 2 | 3 1 | 78 | | 0.267076 |
| 2 1 | 1 4 | 46 | | 0.436814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.056106 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.056627 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.080231 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.066237 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.055189 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.061019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193660
Printed all double excitations greater than 0.049957
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= 0.269902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117221 3.189757
2 0.259204 7.053300
3 0.270063 7.348788
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= 0.270063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117222 3.189763
2 0.259204 7.053311
3 0.270064 7.348810
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.157542124507344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5602 %
Double Excitation Contribution (+/-): 0.2600 % / 1.1798 %
||T1||/||T2|| : 8.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934124 |
| 2 1 | 2 5 | 62 | | -0.276591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.026842 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036459 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024551 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.025114 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.034150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6743 %
Double Excitation Contribution (+/-): 1.2445 % / 6.0812 %
||T1||/||T2|| : 3.5568
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 | 76 | | 0.471213 |
| 2 1 | 1 4 | 46 | | -0.772041 |
| 2 1 | 2 4 | 47 | | 0.209451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.110803 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.059838 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.072835 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.087757 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.068451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192535
Printed all double excitations greater than 0.054132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7951 %
Double Excitation Contribution (+/-): 1.0505 % / 5.1544 %
||T1||/||T2|| : 3.8880
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 | 76 | | 0.790640 |
| 1 2 | 3 1 | 78 | | 0.265913 |
| 2 1 | 1 4 | 46 | | 0.442740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.056778 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.056469 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.079643 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.065650 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.054545 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.060392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.193696
Printed all double excitations greater than 0.049819
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= 0.259204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117240 3.190275
2 0.259377 7.058004
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= 0.259377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117241 3.190281
2 0.259377 7.058017
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.168228546658753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5666 %
Double Excitation Contribution (+/-): 0.2583 % / 1.1751 %
||T1||/||T2|| : 8.2923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934120 |
| 2 1 | 2 5 | 62 | | -0.276621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.026725 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036403 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024524 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.025057 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.033982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7564 %
Double Excitation Contribution (+/-): 1.2227 % / 6.0209 %
||T1||/||T2|| : 3.5784
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 | 76 | | 0.475612 |
| 2 1 | 1 4 | 46 | | -0.769725 |
| 2 1 | 2 4 | 47 | | 0.208870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.110444 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.059644 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.071570 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.086418 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.068025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192620
Printed all double excitations greater than 0.053828
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117488 3.197021
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117489 3.197028
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 -124.310117310847687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6409 %
Double Excitation Contribution (+/-): 0.2401 % / 1.1190 %
||T1||/||T2|| : 8.5192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934058 |
| 2 1 | 2 5 | 62 | | -0.277008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.025364 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.035724 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024202 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.024440 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.031805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023316
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.352041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844597241 5.0194044248
2 0.2769149305 7.5352385678
3 0.3283142446 8.9338850505
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.243146192464096
@@ 3 2 -124.150690986083703
@@ 3 3 -124.099291672034340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1272 %
Double Excitation Contribution : 12.8728 %
||T1||/||T2|| : 2.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.240244 |
| 3 1 | 1 5 | 61 | | 0.873165 |
| 3 1 | 2 5 | 62 | | -0.193323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.083440 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.087487 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.089146 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.091252 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.154732 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.097449 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.082758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.186684
Printed all double excitations greater than 0.071757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3822 %
Double Excitation Contribution : 18.6178 %
||T1||/||T2|| : 2.0907
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 | 82 | | 0.833055 |
| 1 3 | 3 1 | 84 | | 0.279049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.091368 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.131748 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.147460 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.209950 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.110565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.180424
Printed all double excitations greater than 0.086297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.8160 %
Double Excitation Contribution : 29.1840 %
||T1||/||T2|| : 1.5577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.762064 |
| 3 1 | 1 5 | 61 | | -0.271951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.295982 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.152919 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.225637 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.178948 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.117062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.168304
Printed all double excitations greater than 0.108044
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= 0.328314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184670 5.025129
2 0.277209 7.543238
3 0.328931 8.950676
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= 0.328931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184663 5.024943
2 0.277200 7.542984
3 0.328915 8.950239
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.098690668884686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2637 %
Double Excitation Contribution : 12.7363 %
||T1||/||T2|| : 2.6176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.239805 |
| 3 1 | 1 5 | 61 | | 0.874038 |
| 3 1 | 2 5 | 62 | | -0.193427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.082385 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.086623 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.088860 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.089937 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.154136 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.097165 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.081312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.186830
Printed all double excitations greater than 0.071376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6071 %
Double Excitation Contribution : 18.3929 %
||T1||/||T2|| : 2.1064
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 | 82 | | 0.834384 |
| 1 3 | 3 1 | 84 | | 0.279329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.089687 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.130124 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.146090 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.208871 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.110129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.180673
Printed all double excitations greater than 0.085774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2108 %
Double Excitation Contribution : 28.7892 %
||T1||/||T2|| : 1.5727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.764829 |
| 3 1 | 1 5 | 61 | | -0.271755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.296235 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.153213 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.222073 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.175343 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.115333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.168773
Printed all double excitations greater than 0.107311
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= 0.277200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185097 5.036747
2 0.277804 7.559428
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= 0.277804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185091 5.036579
2 0.277796 7.559204
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.149810268296861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5353 %
Double Excitation Contribution : 12.4647 %
||T1||/||T2|| : 2.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.238812 |
| 3 1 | 1 5 | 61 | | 0.875813 |
| 3 1 | 2 5 | 62 | | -0.193607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.080299 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.084873 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.088290 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087306 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.152924 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.096578 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.078403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.187121
Printed all double excitations greater than 0.070611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0577 %
Double Excitation Contribution : 17.9423 %
||T1||/||T2|| : 2.1386
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 | 82 | | 0.837043 |
| 1 3 | 3 1 | 84 | | 0.279836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086283 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.126896 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.143292 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.206710 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.109223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.181171
Printed all double excitations greater than 0.084717
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185796 5.055766
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185791 5.055642
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.241814472896365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9516 %
Double Excitation Contribution : 12.0484 %
||T1||/||T2|| : 2.7018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.237378 |
| 3 1 | 1 5 | 61 | | 0.878501 |
| 3 1 | 2 5 | 62 | | -0.193906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.077007 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.082093 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.087381 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.083264 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.150983 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.095634 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.073954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.187565
Printed all double excitations greater than 0.069422
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.282751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1171961078 3.1890683181
2 0.2589840270 7.0473138616
3 0.2699018286 7.3444023561
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.310409808769009
@@ 3 2 -124.168621889649813
@@ 3 3 -124.157704088032943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5524 %
Double Excitation Contribution (+/-): 0.2620 % / 1.1856 %
||T1||/||T2|| : 8.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934130 |
| 3 1 | 2 5 | 62 | | -0.276559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.026997 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036527 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024585 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.034355 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.025181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5672 %
Double Excitation Contribution (+/-): 1.2706 % / 6.1622 %
||T1||/||T2|| : 3.5290
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 | 82 | | 0.465312 |
| 3 1 | 1 4 | 46 | | -0.775114 |
| 3 1 | 2 4 | 47 | | 0.210236 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.111529 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.060193 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.069088 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.089320 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.074364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192424
Printed all double excitations greater than 0.054526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7609 %
Double Excitation Contribution (+/-): 1.0616 % / 5.1775 %
||T1||/||T2|| : 3.8766
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 | 82 | | 0.793600 |
| 1 3 | 3 1 | 84 | | 0.267076 |
| 3 1 | 1 4 | 46 | | 0.436814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.056106 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.061019 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.066237 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.056627 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.080231 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.055189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193660
Printed all double excitations greater than 0.049957
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= 0.269902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117221 3.189757
2 0.259204 7.053300
3 0.270063 7.348788
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= 0.270063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117222 3.189763
2 0.259204 7.053311
3 0.270064 7.348810
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.157542124507344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5602 %
Double Excitation Contribution (+/-): 0.2600 % / 1.1798 %
||T1||/||T2|| : 8.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934124 |
| 3 1 | 2 5 | 62 | | -0.276591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.026842 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036459 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024551 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.034150 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.025114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6743 %
Double Excitation Contribution (+/-): 1.2445 % / 6.0812 %
||T1||/||T2|| : 3.5568
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 | 82 | | 0.471213 |
| 3 1 | 1 4 | 46 | | -0.772041 |
| 3 1 | 2 4 | 47 | | 0.209451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.110803 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.059838 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.068451 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.087757 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.072835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192535
Printed all double excitations greater than 0.054132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7951 %
Double Excitation Contribution (+/-): 1.0505 % / 5.1544 %
||T1||/||T2|| : 3.8880
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 | 82 | | 0.790640 |
| 1 3 | 3 1 | 84 | | 0.265913 |
| 3 1 | 1 4 | 46 | | 0.442740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.056778 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.060392 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.065650 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.056469 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.079643 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.054545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.193696
Printed all double excitations greater than 0.049819
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= 0.259204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117240 3.190275
2 0.259377 7.058004
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= 0.259377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117241 3.190281
2 0.259377 7.058017
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.168228546658753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5666 %
Double Excitation Contribution (+/-): 0.2583 % / 1.1751 %
||T1||/||T2|| : 8.2923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934120 |
| 3 1 | 2 5 | 62 | | -0.276621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.026725 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036403 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024524 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.033982 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.025057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7564 %
Double Excitation Contribution (+/-): 1.2227 % / 6.0209 %
||T1||/||T2|| : 3.5784
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 | 82 | | 0.475612 |
| 3 1 | 1 4 | 46 | | -0.769725 |
| 3 1 | 2 4 | 47 | | 0.208870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.110444 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.059644 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.068025 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.086418 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.071570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192620
Printed all double excitations greater than 0.053828
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117488 3.197021
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117489 3.197028
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 -124.310117310847687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6409 %
Double Excitation Contribution (+/-): 0.2401 % / 1.1190 %
||T1||/||T2|| : 8.5192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934058 |
| 3 1 | 2 5 | 62 | | -0.277008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.025364 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.035724 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024202 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.031805 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.024440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023316
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.419618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1916511683 5.2150935748
2 0.1944866335 5.2922505083
3 0.3581255015 9.7450906165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.235954748304195
@@ 4 2 -124.233119283083553
@@ 4 3 -124.069480415107080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9685 %
Double Excitation Contribution : 23.0315 %
||T1||/||T2|| : 1.8281
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 | 46 | | 0.604277 |
| 3 2 | 1 1 | 31 | | 0.604277 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.152351 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.142367 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.142367 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.144968 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.152351 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.144968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.175463
Printed all double excitations greater than 0.095982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5625 %
Double Excitation Contribution : 22.4375 %
||T1||/||T2|| : 1.8593
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 | 46 | | 0.606682 |
| 3 2 | 1 1 | 31 | | -0.606682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.152668 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.141839 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.141839 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.141839 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.152668 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.141839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.176139
Printed all double excitations greater than 0.094737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5894 %
Double Excitation Contribution : 95.4106 %
||T1||/||T2|| : 0.2193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.200683 |
| 4 1 | 3 5 | 27 | | 0.047126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.885133 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.213465 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.213465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.042846
Printed all double excitations greater than 0.195357
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= 0.358126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193870 5.275480
2 0.196597 5.349669
3 0.360631 9.813270
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= 0.360631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193786 5.273187
2 0.196517 5.347499
3 0.360533 9.810614
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.067072485551634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9769 %
Double Excitation Contribution : 22.0231 %
||T1||/||T2|| : 1.8817
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 | 46 | | 0.608427 |
| 3 2 | 1 1 | 31 | | 0.608427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.148991 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.136957 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.136957 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.139925 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.148991 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.139925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.176609
Printed all double excitations greater than 0.093857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5994 %
Double Excitation Contribution : 21.4006 %
||T1||/||T2|| : 1.9164
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 | 46 | | 0.610929 |
| 3 2 | 1 1 | 31 | | -0.610929 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.149430 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.136179 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.136179 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.136179 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.149430 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.136179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.177313
Printed all double excitations greater than 0.092521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6878 %
Double Excitation Contribution : 95.3122 %
||T1||/||T2|| : 0.2218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.202791 |
| 4 1 | 3 5 | 27 | | 0.047421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.883863 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.213709 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.213709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.043302
Printed all double excitations greater than 0.195256
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= 0.196517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198634 5.405099
2 0.201130 5.473036
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= 0.201130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198518 5.401955
2 0.201018 5.469987
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= 0.201018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198521 5.402036
2 0.201021 5.470067
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.226584664167731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1321 %
Double Excitation Contribution : 19.8679 %
||T1||/||T2|| : 2.0083
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 | 46 | | 0.617236 |
| 3 2 | 1 1 | 31 | | 0.617236 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.141345 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.125106 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.125106 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.128815 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.141345 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.179033
Printed all double excitations greater than 0.089147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8020 %
Double Excitation Contribution : 19.1980 %
||T1||/||T2|| : 2.0516
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 | 46 | | 0.619885 |
| 3 2 | 1 1 | 31 | | -0.619885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.141989 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.123828 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.123828 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123828 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.141989 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.123828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.179780
Printed all double excitations greater than 0.087631
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198581 5.403664
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.229024923963863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1606 %
Double Excitation Contribution : 19.8394 %
||T1||/||T2|| : 2.0101
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 | 46 | | 0.617347 |
| 3 2 | 1 1 | 31 | | 0.617347 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.141266 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.124937 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.124937 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.128654 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.141266 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.179065
Printed all double excitations greater than 0.089083
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.391782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1934204764 5.2632388970
2 0.1944469390 5.2911703660
3 0.3073647860 8.3638212847
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.234185440216351
@@ 4 2 -124.233158977586356
@@ 4 3 -124.120241130593641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1978 %
Double Excitation Contribution (+/-): 2.5496 % / 6.2526 %
||T1||/||T2|| : 3.2188
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 | 46 | | 0.657746 |
| 3 2 | 1 1 | 31 | | 0.657746 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.079702 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.082192 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.071023 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.071023 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.074243 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.079702 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.082192 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.074243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7917 %
Double Excitation Contribution (+/-): 2.6117 % / 6.5966 %
||T1||/||T2|| : 3.1400
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 | 46 | | 0.656478 |
| 3 2 | 1 1 | 31 | | -0.656478 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.080359 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.082763 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.072053 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.072053 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.076692 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.080359 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.082763 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.076692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190569
Printed all double excitations greater than 0.060690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9079 %
Double Excitation Contribution (+/-): 13.5795 % / 84.5126 %
||T1||/||T2|| : 0.1395
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 | 46 | | 0.095511 |
| 3 2 | 1 1 | 31 | | -0.095511 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.214954 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.336596 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.818341 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.223471 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.223471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.027625
Printed all double excitations greater than 0.198083
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= 0.307365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195849 5.329309
2 0.197095 5.363217
3 0.311679 8.481205
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= 0.311679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195737 5.326281
2 0.196971 5.359856
3 0.311469 8.475503
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= 0.311469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195735 5.326220
2 0.196969 5.359799
3 0.311479 8.475782
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.116126647841455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7917 %
Double Excitation Contribution (+/-): 2.3979 % / 5.8104 %
||T1||/||T2|| : 3.3441
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 | 46 | | 0.660147 |
| 3 2 | 1 1 | 31 | | 0.660147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.076940 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.079648 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.066275 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.066275 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.069910 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.076940 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.079648 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.069910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.191616
Printed all double excitations greater than 0.057300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3950 %
Double Excitation Contribution (+/-): 2.4523 % / 6.1526 %
||T1||/||T2|| : 3.2590
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 | 46 | | 0.658936 |
| 3 2 | 1 1 | 31 | | -0.658936 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.077510 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.080153 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.067458 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.067458 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.072749 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.077510 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.080153 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.072749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191202
Printed all double excitations greater than 0.058668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9749 %
Double Excitation Contribution (+/-): 13.2807 % / 84.7444 %
||T1||/||T2|| : 0.1419
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 | 46 | | 0.097243 |
| 3 2 | 1 1 | 31 | | -0.097243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.209495 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.332722 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.819892 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.224115 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.224115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.028106
Printed all double excitations greater than 0.198015
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= 0.196969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198516 5.401896
2 0.200011 5.442587
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= 0.200011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198451 5.400114
2 0.199937 5.440554
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.227669215906843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4481 %
Double Excitation Contribution (+/-): 2.2259 % / 5.3260 %
||T1||/||T2|| : 3.4988
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 | 46 | | 0.662802 |
| 3 2 | 1 1 | 31 | | 0.662802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.073720 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.076632 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.060937 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060937 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.064979 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.073720 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.076632 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.064979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192300
Printed all double excitations greater than 0.054961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0659 %
Double Excitation Contribution (+/-): 2.2717 % / 5.6624 %
||T1||/||T2|| : 3.4064
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 | 46 | | 0.661669 |
| 3 2 | 1 1 | 31 | | -0.661669 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.074183 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.077044 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.062270 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.062270 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.068222 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.074183 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.077044 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.068222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191902
Printed all double excitations greater than 0.056335
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198490 5.401192
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.229115745994918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4555 %
Double Excitation Contribution (+/-): 2.2240 % / 5.3205 %
||T1||/||T2|| : 3.5007
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 | 46 | | 0.662829 |
| 3 2 | 1 1 | 31 | | 0.662829 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.073690 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.076599 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.060884 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060884 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.064921 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.073690 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.076599 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.064921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192308
Printed all double excitations greater than 0.054935
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0333965628
Total MP2 energy: -124.3965036263
Total CC2 energy: -124.4108885397
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1802897 | 4.90593 | 39569.005 | 86.11 |
| ^1A1 | 2 | 0.1823705 | 4.96255 | 40025.697 | 89.09 |
| ^1A1 | 3 | 0.3199820 | 8.70715 | 70227.940 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1783888 | 4.85421 | 39151.821 | 95.70 |
| ^3A1 | 2 | 0.1822284 | 4.95869 | 39994.519 | 95.42 |
| ^3A1 | 3 | 0.2181598 | 5.93643 | 47880.552 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1818095 | 4.94729 | 39902.574 | 92.08 |
| ^1B1 | 2 | 0.2836788 | 7.71929 | 62260.307 | 90.19 |
| ^1B1 | 3 | 0.3496726 | 9.51508 | 76744.270 | 92.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1065444 | 2.89922 | 23383.785 | 99.15 |
| ^3B1 | 2 | 0.2649282 | 7.20906 | 58145.014 | 97.03 |
| ^3B1 | 3 | 0.2749770 | 7.48251 | 60350.486 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1818095 | 4.94729 | 39902.574 | 92.08 |
| ^1B2 | 2 | 0.2836788 | 7.71929 | 62260.307 | 90.19 |
| ^1B2 | 3 | 0.3496726 | 9.51508 | 76744.270 | 92.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1065444 | 2.89922 | 23383.785 | 99.15 |
| ^3B2 | 2 | 0.2649282 | 7.20906 | 58145.014 | 97.03 |
| ^3B2 | 3 | 0.2749770 | 7.48251 | 60350.486 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1823695 | 4.96253 | 40025.477 | 86.65 |
| ^1A2 | 2 | 0.1844000 | 5.01778 | 40471.111 | 87.42 |
| ^1A2 | 3 | 0.4807341 | 13.08144 | 105508.946 | 87.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1822280 | 4.95868 | 39994.422 | 95.42 |
| ^3A2 | 2 | 0.1840716 | 5.00884 | 40399.041 | 95.14 |
| ^3A2 | 3 | 0.4815637 | 13.10401 | 105691.005 | 94.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2305988861
2 ^1A1 -124.2285180460
3 ^1A1 -124.0909064983
1 ^3A1 -124.2324997159
2 ^3A1 -124.2286601028
3 ^3A1 -124.1927286920
1 ^1B1 -124.2290790340
2 ^1B1 -124.1272097045
3 ^1B1 -124.0612159147
1 ^3B1 -124.3043441742
2 ^3B1 -124.1459603582
3 ^3B1 -124.1359114922
1 ^1B2 -124.2290790340
2 ^1B2 -124.1272097045
3 ^1B2 -124.0612159147
1 ^3B2 -124.3043441742
2 ^3B2 -124.1459603582
3 ^3B2 -124.1359114922
1 ^1A2 -124.2285190448
2 ^1A2 -124.2264885872
3 ^1A2 -123.9301544055
1 ^3A2 -124.2286605428
2 ^3A2 -124.2268169642
3 ^3A2 -123.9293248831
Total SCF energy: -124.0333965628
Total RSTAR energy: -124.4108885397
Total CCSD energy: -124.4080870899
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2271965 | 6.18233 | 49863.868 | 92.06 |
| ^1A1 | 2 | 0.2408823 | 6.55474 | 52867.553 | 92.01 |
| ^1A1 | 3 | 0.3389550 | 9.22343 | 74392.020 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2140390 | 5.82430 | 46976.141 | 98.08 |
| ^3A1 | 2 | 0.2201758 | 5.99129 | 48323.009 | 98.19 |
| ^3A1 | 3 | 0.2236900 | 6.08691 | 49094.283 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1911500 | 5.20146 | 41952.579 | 92.34 |
| ^1B1 | 2 | 0.2882493 | 7.84366 | 63263.404 | 90.94 |
| ^1B1 | 3 | 0.3520409 | 9.57952 | 77264.042 | 86.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1156278 | 3.14639 | 25377.371 | 99.17 |
| ^3B1 | 2 | 0.2700510 | 7.34846 | 59269.343 | 97.54 |
| ^3B1 | 3 | 0.2827506 | 7.69404 | 62056.582 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1911500 | 5.20146 | 41952.579 | 92.34 |
| ^1B2 | 2 | 0.2882493 | 7.84366 | 63263.404 | 90.94 |
| ^1B2 | 3 | 0.3520409 | 9.57952 | 77264.042 | 86.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1156278 | 3.14639 | 25377.371 | 99.17 |
| ^3B2 | 2 | 0.2700510 | 7.34846 | 59269.343 | 97.54 |
| ^3B2 | 3 | 0.2827506 | 7.69404 | 62056.582 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2271956 | 6.18231 | 49863.676 | 91.35 |
| ^1A2 | 2 | 0.2288562 | 6.22749 | 50228.136 | 92.06 |
| ^1A2 | 3 | 0.4196177 | 11.41838 | 92095.435 | 7.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2236865 | 6.08682 | 49093.517 | 97.10 |
| ^3A2 | 2 | 0.2271363 | 6.18069 | 49850.645 | 96.87 |
| ^3A2 | 3 | 0.3917822 | 10.66094 | 85986.253 | 2.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1808905879
2 ^1A1 -124.1672047926
3 ^1A1 -124.0691321020
1 ^3A1 -124.1940480399
2 ^3A1 -124.1879112587
3 ^3A1 -124.1843970769
1 ^1B1 -124.2169370733
2 ^1B1 -124.1198378098
3 ^1B1 -124.0560462070
1 ^3B1 -124.2924592770
2 ^3B1 -124.1380360905
3 ^3B1 -124.1253364941
1 ^1B2 -124.2169370733
2 ^1B2 -124.1198378098
3 ^1B2 -124.0560462070
1 ^3B2 -124.2924592770
2 ^3B2 -124.1380360905
3 ^3B2 -124.1253364941
1 ^1A2 -124.1808914610
2 ^1A2 -124.1792308614
3 ^1A2 -123.9884694078
1 ^3A2 -124.1844005649
2 ^3A2 -124.1809508374
3 ^3A2 -124.0163048919
Total SCF energy: -124.0333965628
Total RSTAR energy: -124.4080870899
Total CC3 energy: -124.4276059166
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1985852 | 5.40378 | 43584.416 | 82.92 |
| ^1A1 | 2 | 0.1999013 | 5.43959 | 43873.271 | 78.04 |
| ^1A1 | 3 | 0.3264105 | 8.88208 | 71638.819 | 86.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1943763 | 5.28925 | 42660.676 | 92.81 |
| ^3A1 | 2 | 0.1984975 | 5.40139 | 43565.173 | 92.46 |
| ^3A1 | 3 | 0.2177300 | 5.92474 | 47786.219 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1857914 | 5.05564 | 40776.508 | 87.95 |
| ^1B1 | 2 | 0.2777956 | 7.55920 | 60969.097 | 82.06 |
| ^1B1 | 3 | 0.3289152 | 8.95024 | 72188.552 | 71.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1174886 | 3.19703 | 25785.768 | 98.64 |
| ^3B1 | 2 | 0.2593774 | 7.05802 | 56926.752 | 92.76 |
| ^3B1 | 3 | 0.2700638 | 7.34881 | 59272.151 | 93.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1857914 | 5.05564 | 40776.508 | 87.95 |
| ^1B2 | 2 | 0.2777956 | 7.55920 | 60969.097 | 82.06 |
| ^1B2 | 3 | 0.3289152 | 8.95024 | 72188.552 | 71.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1174886 | 3.19703 | 25785.768 | 98.64 |
| ^3B2 | 2 | 0.2593774 | 7.05802 | 56926.752 | 92.76 |
| ^3B2 | 3 | 0.2700638 | 7.34881 | 59272.151 | 93.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1985810 | 5.40366 | 43583.490 | 80.16 |
| ^1A2 | 2 | 0.2010213 | 5.47007 | 44119.065 | 80.80 |
| ^1A2 | 3 | 0.3605334 | 9.81061 | 79127.941 | 4.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1984902 | 5.40119 | 43563.557 | 92.46 |
| ^3A2 | 2 | 0.1999367 | 5.44055 | 43881.033 | 92.07 |
| ^3A2 | 3 | 0.3114793 | 8.47578 | 68361.797 | 1.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2290207031
2 ^1A1 -124.2277045852
3 ^1A1 -124.1011954364
1 ^3A1 -124.2332295719
2 ^3A1 -124.2291083796
3 ^3A1 -124.2098758797
1 ^1B1 -124.2418144729
2 ^1B1 -124.1498102683
3 ^1B1 -124.0986906689
1 ^3B1 -124.3101173108
2 ^3B1 -124.1682285467
3 ^3B1 -124.1575421245
1 ^1B2 -124.2418144729
2 ^1B2 -124.1498102683
3 ^1B2 -124.0986906689
1 ^3B2 -124.3101173108
2 ^3B2 -124.1682285467
3 ^3B2 -124.1575421245
1 ^1A2 -124.2290249240
2 ^1A2 -124.2265846642
3 ^1A2 -124.0670724856
1 ^3A2 -124.2291157460
2 ^3A2 -124.2276692159
3 ^3A2 -124.1161266478
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 35520.303 3599.875
Date and time (Linux) : Wed Oct 9 16:56:09 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 52 minutes 1 second
Total wall time used in DALTON: 1 hour 0 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 16:56:09 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink