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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:56:14 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1
Li 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.94393912 Isotope 1
3 : 0.00000000 0.00000000 -2.55606088 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5560608760
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.576459 0.000000 1.000000 0.000000
IC 17.576459 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28753.17 MHz ( 0.959103 cm-1)
@ Nuclear repulsion energy : 7.714285714286 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li 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 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li 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 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li 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 Li dxy 15
66 Li dxy 21
67 Li 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 0.82726949 2.10270917 7.01388281
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 1.12 seconds
Total CPU time used in HERMIT: 1.16 seconds
Total wall time used in HERMIT: 0.24 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
-26.382997 -2.483467 -1.598781 -0.729630 -0.183903
-0.110422
Huckel EWMO eigenvalues for symmetry : 2
-0.734036 -0.125964
Huckel EWMO eigenvalues for symmetry : 3
-0.734036 -0.125964
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:56:14 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 12
@ 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 6 | 4 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 12 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.859081574 1.72D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975336
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.935777218 9.83D-01 -7.67D-02 4 1 1 0
Virial theorem: -V/T = 2.018059
@ MULPOP Li 0.61; F -0.61;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.963556833 1.08D-01 -2.78D-02 4 1 1 0
Virial theorem: -V/T = 2.003356
@ MULPOP Li 0.65; F -0.65;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.964312061 2.12D-02 -7.55D-04 4 1 1 0
Virial theorem: -V/T = 2.001539
@ MULPOP Li 0.66; F -0.66;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.964363936 3.99D-03 -5.19D-05 4 1 1 0
Virial theorem: -V/T = 2.001710
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 6 -106.964367395 9.09D-04 -3.46D-06 4 1 1 0
Virial theorem: -V/T = 2.001719
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 7 -106.964367546 1.85D-04 -1.52D-07 4 1 1 0
Virial theorem: -V/T = 2.001718
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 8 -106.964367554 4.83D-05 -7.33D-09 4 1 1 0
Virial theorem: -V/T = 2.001719
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 9 -106.964367554 5.51D-06 -4.53D-10 4 1 1 0
Virial theorem: -V/T = 2.001719
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 10 -106.964367554 1.12D-06 -8.65D-12 4 1 1 0
Virial theorem: -V/T = 2.001719
@ MULPOP Li 0.66; F -0.66;
-----------------------------------------------------------------------------
@ 11 -106.964367554 3.39D-07 -2.42D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.964367554107 3.39D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.08996914 -2.47618201 -1.34304368 -0.45927273 -0.01330394
0.06244731 0.09866819 0.17720505 0.22071015 0.31649730
0.36578941 0.48694254 0.70535914 0.73317223 0.76526878
0.91347238 0.99948216 1.27198830 1.37194594 1.77710119
2.49336177 2.84960838 3.94256807 4.44693186
2 B1 -0.44363061 0.03420581 0.11920586 0.26761905 0.35854860
0.70979377 0.73914135 0.87428428 0.93512630 1.22793406
2.69290619 4.29647320 7.58676474 7.58821071 9.16202177
9.37014571
3 B2 -0.44363061 0.03420581 0.11920586 0.26761905 0.35854860
0.70979377 0.73914135 0.87428428 0.93512630 1.22793406
2.69290619 4.29647320 7.58676474 7.58821071 9.16202177
9.37014571
4 A2 0.22071015 0.70535914 0.76526878 2.49336177 7.58899386
9.08619993
E(LUMO) : -0.01330394 au (symmetry 1)
- E(HOMO) : -0.44363061 au (symmetry 2)
------------------------------------------
gap : 0.43032668 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.572 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.964367554107
@ Nuclear repulsion: 7.714285714286
@ Electronic energy: -114.678653268393
@ Final gradient norm: 0.000000339287
Date and time (Linux) : Wed Oct 9 16:56:14 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 Li :s -0.0001 1.0002 -0.0146 0.0000 0.0248 0.0090 0.0662
2 Li :s -0.0005 0.0043 0.0936 -0.4143 -0.3741 0.4496 0.8550
3 Li :s 0.0009 -0.0054 -0.0075 0.0315 0.3952 0.0662 1.2847
4 Li :s 0.0002 -0.0003 -0.0451 0.2399 -0.9172 -0.1948 -2.8640
5 Li :pz 0.0025 -0.0813 0.1007 -0.4205 0.3239 0.0140 -0.3561
6 Li :pz -0.0012 0.0410 -0.0395 0.2204 0.0051 -0.8802 -0.3673
7 Li :pz -0.0010 0.0318 -0.0397 0.1802 0.2335 1.3312 0.3070
8 Li :dxx -0.0001 0.0011 -0.0052 0.0170 -0.0192 -0.0213 -0.0689
9 Li :dyy -0.0001 0.0011 -0.0052 0.0170 -0.0192 -0.0213 -0.0689
10 Li :dzz 0.0006 -0.0050 0.0036 -0.0037 -0.0175 0.0059 -0.0601
11 Li :dxx -0.0001 -0.0006 -0.0046 0.0051 0.0585 0.0911 0.1968
12 Li :dyy -0.0001 -0.0006 -0.0046 0.0051 0.0585 0.0911 0.1968
13 Li :dzz 0.0002 0.0001 0.0005 0.0335 0.0201 -0.0776 0.4386
14 Li :fxxz -0.0000 0.0023 -0.0022 0.0022 0.0027 0.0303 0.0005
15 Li :fyyz -0.0000 0.0023 -0.0022 0.0022 0.0027 0.0303 0.0005
16 Li :fzzz 0.0002 0.0004 0.0010 0.0033 0.0004 0.0206 0.0249
17 F :s 0.9947 -0.0005 -0.0093 0.0036 0.0001 -0.0009 0.0023
18 F :s -0.0183 0.0064 0.9394 0.0687 0.0213 -0.0596 0.0422
19 F :s 0.0067 -0.0022 -0.0005 -0.0001 -0.0006 -0.0174 0.0234
20 F :s -0.0016 0.0185 0.0319 0.0059 0.0161 0.0982 -0.2001
21 F :pz -0.0006 -0.0046 -0.0115 0.9044 -0.0413 0.0084 0.0327
22 F :pz -0.0002 -0.0011 -0.0124 -0.0120 0.0017 0.0154 -0.0366
23 F :pz 0.0012 -0.0070 0.0013 0.0648 -0.0092 -0.0046 0.0542
27 F :dxx 0.0029 -0.0022 -0.0005 0.0024 -0.0010 -0.0123 0.0169
28 F :dyy 0.0029 -0.0022 -0.0005 0.0024 -0.0010 -0.0123 0.0169
29 F :dzz 0.0028 -0.0005 0.0023 -0.0070 0.0000 -0.0131 0.0194
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0539 0.0000 -0.0283 -0.1435 -0.1069 -0.0000 0.0711
2 Li :s 0.7680 0.0000 0.3814 0.0015 0.4822 -0.0000 0.6173
3 Li :s 0.6427 -0.0000 0.0110 -0.6178 0.0969 -0.0000 -0.4451
4 Li :s -1.5456 -0.0000 0.1239 1.8079 0.8396 0.0000 -0.0656
5 Li :pz -0.5815 0.0000 -1.3904 -2.4088 3.0174 0.0000 -0.5982
6 Li :pz 1.7727 0.0000 2.6828 1.8117 -2.9784 0.0000 -0.0137
7 Li :pz -0.6137 -0.0000 -0.1054 0.7343 -0.7296 -0.0000 0.3463
8 Li :dxx -0.0633 0.1141 0.1245 0.1368 0.2959 -0.6267 -0.1355
9 Li :dyy -0.0633 -0.1141 0.1245 0.1368 0.2959 0.6267 -0.1355
10 Li :dzz -0.0427 -0.0000 -0.1202 0.3436 0.0529 -0.0000 -0.1020
11 Li :dxx 0.3490 -0.5772 -0.3941 -0.4214 -0.5748 0.4085 0.0994
12 Li :dyy 0.3490 0.5772 -0.3941 -0.4214 -0.5748 -0.4085 0.0994
13 Li :dzz -0.2097 0.0000 0.5649 -0.9407 -0.2761 0.0000 -0.5160
14 Li :fxxz -0.0747 0.0267 -0.0811 -0.0966 0.1285 0.2589 0.3906
15 Li :fyyz -0.0747 -0.0267 -0.0811 -0.0966 0.1285 -0.2589 0.3906
16 Li :fzzz -0.0863 0.0000 -0.1333 -0.0945 0.2162 -0.0000 -0.4262
17 F :s -0.0017 -0.0000 -0.0144 0.0058 0.0083 0.0000 -0.0520
18 F :s -0.0703 -0.0000 -0.2306 0.1501 -0.0769 0.0000 -0.1413
19 F :s -0.0164 -0.0000 0.1271 -0.0777 0.0144 0.0000 -0.1269
20 F :s 0.1506 0.0000 -0.8884 0.6969 -0.4832 -0.0000 2.1723
21 F :pz 0.1446 0.0000 -0.0417 -0.0748 0.2869 -0.0000 0.2300
22 F :pz -0.0009 -0.0000 0.0573 0.0257 -0.1150 0.0000 0.1527
23 F :pz -0.0251 -0.0000 -0.2022 -0.0005 0.4036 0.0000 -0.7027
24 F :dxx -0.0016 -0.0005 0.0135 -0.0085 -0.0002 0.0010 -0.0056
25 F :dyy -0.0016 0.0005 0.0135 -0.0085 -0.0002 -0.0010 -0.0056
26 F :dzz -0.0011 0.0000 0.0115 -0.0053 0.0012 0.0000 -0.0077
27 F :dxx -0.0099 -0.0015 0.0943 -0.0556 0.0114 -0.0003 -0.1155
28 F :dyy -0.0099 0.0015 0.0943 -0.0556 0.0114 0.0003 -0.1155
29 F :dzz -0.0151 -0.0000 0.0998 -0.0687 0.0210 0.0000 -0.0925
30 F :fxxz -0.0004 0.0002 -0.0042 -0.0026 0.0090 0.0004 -0.0103
31 F :fyyz -0.0004 -0.0002 -0.0042 -0.0026 0.0090 -0.0004 -0.0103
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1599 -0.3345 0.3486 -0.3222 -3.7229 -0.3193 0.0000
2 Li :px 0.0271 0.4493 1.5158 -0.3573 4.1090 0.3328 -0.0000
3 Li :px 0.0625 -0.9960 -1.2651 0.3126 0.6586 0.0773 0.0000
4 Li :dxz -0.0118 -0.0254 0.0190 0.2460 0.1496 -1.2340 0.0000
5 Li :dxz -0.0462 0.1627 -0.3080 -1.1952 -0.0833 0.8611 -0.0000
6 Li :fxxx 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 -0.2041
7 Li :fxyy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 0.6124
8 Li :fxzz -0.0087 -0.0117 -0.0533 0.0479 -0.1887 0.3377 0.0000
9 F :px -0.9205 0.0713 -0.0869 0.2759 0.0378 0.0053 0.0000
10 F :px 0.0162 0.0024 0.0089 -0.1577 0.0172 -0.0114 -0.0000
11 F :px -0.0647 0.0021 -0.0127 0.2344 0.0059 -0.1118 0.0000
13 F :dxz 0.0079 -0.0003 -0.0039 0.0080 0.0043 0.0286 -0.0000
14 F :fxxx -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 -0.0001
15 F :fxyy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 0.0003
16 F :fxzz -0.0020 -0.0001 -0.0007 0.0114 -0.0018 0.0008 0.0000
Orbital 8 9 10 11
1 Li :px 2.3031 5.3643 -0.2974 0.3915
2 Li :px -0.6657 -1.4267 -0.1228 -0.2939
3 Li :px -1.0378 -2.4547 0.1753 -0.1223
4 Li :dxz 0.7262 -0.2923 -0.2424 0.4515
5 Li :dxz -0.1820 0.0121 -0.4469 -0.0435
6 Li :fxxx -0.2835 -0.3543 0.0559 -0.0246
7 Li :fxyy -0.2835 -0.3543 0.0559 -0.0246
8 Li :fxzz 0.4820 -0.6781 -0.3676 0.2875
9 F :px -0.2576 0.1211 -0.2292 0.2024
10 F :px -0.0761 0.0100 -1.5006 -0.0941
11 F :px -0.3192 0.2431 2.0651 -0.6071
12 F :dxz -0.0133 0.0077 0.0055 -0.0065
13 F :dxz 0.0104 -0.0158 0.0465 1.0754
14 F :fxxx 0.0066 -0.0016 0.1026 0.0117
15 F :fxyy 0.0066 -0.0016 0.1026 0.0117
16 F :fxzz 0.0053 0.0001 0.1027 0.0112
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1599 -0.3345 0.3486 -0.3222 -3.7229 -0.3193 0.0000
2 Li :py 0.0271 0.4493 1.5158 -0.3573 4.1090 0.3328 -0.0000
3 Li :py 0.0625 -0.9960 -1.2651 0.3126 0.6586 0.0773 0.0000
4 Li :dyz -0.0118 -0.0254 0.0190 0.2460 0.1496 -1.2340 0.0000
5 Li :dyz -0.0462 0.1627 -0.3080 -1.1952 -0.0833 0.8611 -0.0000
6 Li :fxxy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 0.6124
7 Li :fyyy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 -0.2041
8 Li :fyzz -0.0087 -0.0117 -0.0533 0.0479 -0.1887 0.3377 0.0000
9 F :py -0.9205 0.0713 -0.0869 0.2759 0.0378 0.0053 0.0000
10 F :py 0.0162 0.0024 0.0089 -0.1577 0.0172 -0.0114 -0.0000
11 F :py -0.0647 0.0021 -0.0127 0.2344 0.0059 -0.1118 -0.0000
13 F :dyz 0.0079 -0.0003 -0.0039 0.0080 0.0043 0.0286 -0.0000
14 F :fxxy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 0.0003
15 F :fyyy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 -0.0001
16 F :fyzz -0.0020 -0.0001 -0.0007 0.0114 -0.0018 0.0008 0.0000
Orbital 8 9 10 11
1 Li :py 2.3031 5.3643 -0.2974 0.3915
2 Li :py -0.6657 -1.4267 -0.1228 -0.2939
3 Li :py -1.0378 -2.4547 0.1753 -0.1223
4 Li :dyz 0.7262 -0.2923 -0.2424 0.4515
5 Li :dyz -0.1820 0.0121 -0.4469 -0.0435
6 Li :fxxy -0.2835 -0.3543 0.0559 -0.0246
7 Li :fyyy -0.2835 -0.3543 0.0559 -0.0246
8 Li :fyzz 0.4820 -0.6781 -0.3676 0.2875
9 F :py -0.2576 0.1211 -0.2292 0.2024
10 F :py -0.0761 0.0100 -1.5006 -0.0941
11 F :py -0.3192 0.2431 2.0651 -0.6071
12 F :dyz -0.0133 0.0077 0.0055 -0.0065
13 F :dyz 0.0104 -0.0158 0.0465 1.0754
14 F :fxxy 0.0066 -0.0016 0.1026 0.0117
15 F :fyyy 0.0066 -0.0016 0.1026 0.0117
16 F :fyzz 0.0053 0.0001 0.1027 0.0112
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2283 1.2535 0.7447 -0.0613 0.0243 0.0194
2 Li :dxy 1.1543 -0.8170 -0.4241 -0.0155 -0.0116 0.0084
3 Li :fxyz -0.0535 -0.5178 0.8507 -0.1712 0.0303 0.0589
4 F :dxy 0.0010 -0.0020 0.0042 -0.0125 -0.0142 1.1613
5 F :dxy 0.0031 0.0007 0.0193 1.0196 0.0027 -0.5873
6 F :fxyz -0.0004 -0.0007 -0.0004 -0.0011 1.0005 0.0146
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:56:14 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 : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2786650451392916
Iter. 1: Coupled cluster CC2 energy : -107.2784246086928164
Iter. 2: Coupled cluster CC2 energy : -107.2823608770376040
Iter. 3: Coupled cluster CC2 energy : -107.2840618745383949
Iter. 4: Coupled cluster CC2 energy : -107.2840389079079131
Iter. 5: Coupled cluster CC2 energy : -107.2839985501331341
Iter. 6: Coupled cluster CC2 energy : -107.2840704961163567
Iter. 7: Coupled cluster CC2 energy : -107.2840833919379833
Iter. 8: Coupled cluster CC2 energy : -107.2840801170436436
Iter. 9: Coupled cluster CC2 energy : -107.2840800427473908
Iter. 10: Coupled cluster CC2 energy : -107.2840795649133412
Iter. 11: Coupled cluster CC2 energy : -107.2840793117704550
Iter. 12: Coupled cluster CC2 energy : -107.2840793085718332
CC2 energy converged to within 0.10D-07 is -107.284079308572
Final 2-norm of the CC vector function: 6.31884582D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9643675541
Total MP2 energy: -107.2786650451
Total CC2 energy: -107.2840793086
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1823233542 4.9612708408
2 0.2275683743 6.1924504668
3 0.2306894160 6.2773783327
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.101755954401966
@@ 1 2 -107.056510934284418
@@ 1 3 -107.053389892543478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0033 %
Double Excitation Contribution : 8.9967 %
||T1||/||T2|| : 3.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.883167 |
| 1 1 | 2 4 | 86 | | -0.299181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.088731 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.080000 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.066326 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.093593 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.064287 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.093593 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.064287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3727 %
Double Excitation Contribution : 8.6273 %
||T1||/||T2|| : 3.2544
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 | 113 | | 0.600778 |
| 2 2 | 2 1 | 114 | | -0.283958 |
| 3 3 | 1 1 | 128 | | -0.600778 |
| 3 3 | 2 1 | 129 | | 0.283958 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063701 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.078222 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.060395 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.060395 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.063701 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191178
Printed all double excitations greater than 0.058744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0179 %
Double Excitation Contribution : 9.9821 %
||T1||/||T2|| : 3.0030
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 | 113 | | 0.610298 |
| 2 2 | 2 1 | 114 | | -0.262478 |
| 3 3 | 1 1 | 128 | | 0.610298 |
| 3 3 | 2 1 | 129 | | -0.262478 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063513 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.078090 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.082548 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.067020 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.067020 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.063513 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.078090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063189
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1809554611 4.9240485772
2 0.2244551468 6.1077352371
3 0.2270797615 6.1791546371
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.103123847460438
@@ 1 2 -107.059624161786715
@@ 1 3 -107.056999547047809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5946 %
Double Excitation Contribution (+/-): 1.2242 % / 2.1812 %
||T1||/||T2|| : 5.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.899857 |
| 1 1 | 2 4 | 86 | | -0.318456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.038995 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.039858 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.043863 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.047545 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.043863 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.047545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9284 %
Double Excitation Contribution (+/-): 1.2845 % / 1.7872 %
||T1||/||T2|| : 5.6175
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 | 113 | | 0.606995 |
| 2 2 | 2 1 | 114 | | -0.300545 |
| 3 3 | 1 1 | 128 | | 0.606995 |
| 3 3 | 2 1 | 129 | | -0.300545 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7868 %
Double Excitation Contribution (+/-): 0.9757 % / 2.2375 %
||T1||/||T2|| : 5.4883
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 | 113 | | 0.615273 |
| 2 2 | 2 1 | 114 | | -0.293933 |
| 3 3 | 1 1 | 128 | | -0.615273 |
| 3 3 | 2 1 | 129 | | 0.293933 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035851
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652101318 4.4955963724
2 0.2449898569 6.6665131231
3 0.2501934496 6.8081100841
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.118869176748930
@@ 2 2 -107.039089451693386
@@ 2 3 -107.033885858965320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7183 %
Double Excitation Contribution : 9.2817 %
||T1||/||T2|| : 3.1263
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 | 61 | | 0.879576 |
| 1 2 | 2 1 | 62 | | -0.302730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.073732 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.070423 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.093656 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.064506 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.070680 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069403 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.107512 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190492
Printed all double excitations greater than 0.060932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2222 %
Double Excitation Contribution : 8.7778 %
||T1||/||T2|| : 3.2237
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 | | 0.842043 |
| 2 1 | 2 4 | 47 | | -0.414062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063098 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | 6503 | -0.060737 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.091063 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.061932 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.089128 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.061855 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.079338 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.072341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3383 %
Double Excitation Contribution : 8.6617 %
||T1||/||T2|| : 3.2473
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 | 61 | | 0.245517 |
| 1 2 | 2 1 | 62 | | 0.758915 |
| 1 2 | 3 1 | 63 | | -0.456014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.093999 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065748 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.079232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648928436 4.4869625194
2 0.2443658258 6.6495323727
3 0.2475775039 6.7369265808
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.119186465019624
@@ 2 2 -107.039713482805411
@@ 2 3 -107.036501804654591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5417 %
Double Excitation Contribution (+/-): 1.1173 % / 2.3410 %
||T1||/||T2|| : 5.2836
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 | 61 | | 0.902194 |
| 1 2 | 2 1 | 62 | | -0.320471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.037392 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.044238 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.047979 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.054343 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.037652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.037193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7595 %
Double Excitation Contribution (+/-): 1.0574 % / 2.1832 %
||T1||/||T2|| : 5.4644
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 | | 0.848041 |
| 2 1 | 2 4 | 47 | | -0.423802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.039819 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045114 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041318 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.044800 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.038422 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.036012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7594 %
Double Excitation Contribution (+/-): 1.0604 % / 2.1802 %
||T1||/||T2|| : 5.4643
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 | 61 | | 0.259846 |
| 1 2 | 2 1 | 62 | | 0.752602 |
| 1 2 | 3 1 | 63 | | -0.463770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.043057 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036004
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1652101318 4.4955963724
2 0.2449898569 6.6665131231
3 0.2501934496 6.8081100841
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.118869176748930
@@ 3 2 -107.039089451693386
@@ 3 3 -107.033885858965320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7183 %
Double Excitation Contribution : 9.2817 %
||T1||/||T2|| : 3.1263
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 | 67 | | 0.879576 |
| 1 3 | 2 1 | 68 | | -0.302730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.073732 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.070680 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069403 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.107512 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073394 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.070423 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.093656 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.064506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190492
Printed all double excitations greater than 0.060932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2222 %
Double Excitation Contribution : 8.7778 %
||T1||/||T2|| : 3.2237
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 | | 0.842043 |
| 3 1 | 2 4 | 47 | | -0.414062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063098 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.089128 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.061855 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | 6518 | -0.060737 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.091063 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.061932 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.079338 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.072341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.191021
Printed all double excitations greater than 0.059255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3383 %
Double Excitation Contribution : 8.6617 %
||T1||/||T2|| : 3.2473
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 | 67 | | 0.245517 |
| 1 3 | 2 1 | 68 | | 0.758915 |
| 1 3 | 3 1 | 69 | | -0.456014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.079232 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.093999 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.191142
Printed all double excitations greater than 0.058862
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648928436 4.4869625194
2 0.2443658258 6.6495323727
3 0.2475775039 6.7369265808
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.119186465019624
@@ 3 2 -107.039713482805411
@@ 3 3 -107.036501804654591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5417 %
Double Excitation Contribution (+/-): 1.1173 % / 2.3410 %
||T1||/||T2|| : 5.2836
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 | 67 | | 0.902194 |
| 1 3 | 2 1 | 68 | | -0.320471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.037392 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.054343 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.037652 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.047979 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.044238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.037193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7595 %
Double Excitation Contribution (+/-): 1.0574 % / 2.1832 %
||T1||/||T2|| : 5.4644
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 | | 0.848041 |
| 3 1 | 2 4 | 47 | | -0.423802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.044800 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.039819 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045114 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.038422 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.036012 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7594 %
Double Excitation Contribution (+/-): 1.0604 % / 2.1802 %
||T1||/||T2|| : 5.4643
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 | 67 | | 0.259846 |
| 1 3 | 2 1 | 68 | | 0.752602 |
| 1 3 | 3 1 | 69 | | -0.463770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039074 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.043057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036004
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2275679521 6.1924389777
2 0.2288759364 6.2280310409
3 0.3033138198 8.2535888862
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.056511356500778
@@ 4 2 -107.055203372203920
@@ 4 3 -106.980765488792613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8589 %
Double Excitation Contribution : 9.1411 %
||T1||/||T2|| : 3.1527
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 | 40 | | 0.599189 |
| 2 3 | 2 1 | 41 | | -0.283213 |
| 3 2 | 1 1 | 25 | | 0.598981 |
| 3 2 | 2 1 | 26 | | -0.283111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.073154 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.065047 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.065068 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1645 %
Double Excitation Contribution : 8.8355 %
||T1||/||T2|| : 3.2122
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 | 40 | | -0.601641 |
| 2 3 | 2 1 | 41 | | 0.280978 |
| 3 2 | 1 1 | 25 | | 0.601920 |
| 3 2 | 2 1 | 26 | | -0.281106 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.072817 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.065172 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.065140 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.072781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.190960
Printed all double excitations greater than 0.059449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6574 %
Double Excitation Contribution : 9.3426 %
||T1||/||T2|| : 3.1151
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 | 40 | | 0.293694 |
| 2 3 | 2 1 | 41 | | 0.589594 |
| 3 2 | 1 1 | 25 | | 0.293833 |
| 3 2 | 2 1 | 26 | | 0.589869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.063469 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.063438 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.071358 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.071392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061131
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270810401 6.1791894282
2 0.2286545191 6.2220059719
3 0.3032588352 8.2520926808
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.056998268500664
@@ 4 2 -107.055424789423540
@@ 4 3 -106.980820473330226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7868 %
Double Excitation Contribution (+/-): 0.9757 % / 2.2376 %
||T1||/||T2|| : 5.4883
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 | 40 | | 0.615325 |
| 2 3 | 2 1 | 41 | | -0.293955 |
| 3 2 | 1 1 | 25 | | 0.615233 |
| 3 2 | 2 1 | 26 | | -0.293911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036949 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6496 %
Double Excitation Contribution (+/-): 1.0017 % / 2.3487 %
||T1||/||T2|| : 5.3710
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 | 40 | | -0.619471 |
| 2 3 | 2 1 | 41 | | 0.289148 |
| 3 2 | 1 1 | 25 | | 0.619659 |
| 3 2 | 2 1 | 26 | | -0.289232 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037738 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3885 %
Double Excitation Contribution (+/-): 1.1812 % / 2.4302 %
||T1||/||T2|| : 5.1662
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 | 40 | | 0.306365 |
| 2 3 | 2 1 | 41 | | 0.605569 |
| 3 2 | 1 1 | 25 | | 0.306199 |
| 3 2 | 2 1 | 26 | | 0.605217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012518 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013065 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020832 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008425 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014348 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008679 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.011343 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.011597 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.013121 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.022202 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.024833 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.021634 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.023635 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.021111 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018030 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.028319 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032132 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.013862 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.014801 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.020951 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.022309 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012885 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013300 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010508 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011008 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008444 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009110 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010387 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011238 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008429 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014354 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | -0.007763 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008803 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027925 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.021126 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018040 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032149 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.014811 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.022323 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010998 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027907 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011386 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018235 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018373 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011722 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012776 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.015696 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.016784 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.019198 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.020625 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011001 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011392 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018386 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008684 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.011350 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.023540 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020202 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036215 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.016879 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.025364 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.012877 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.013291 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010501 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011001 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008441 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009106 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010383 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011233 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | -0.007758 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008798 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.023525 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020189 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036196 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.016869 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.025348 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012782 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012522 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013070 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020846 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.011606 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.013132 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.022214 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.024846 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.021648 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.023650 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.015706 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.016795 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.019209 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.020637 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018246 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.028335 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.013871 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011727 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.020964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.007602
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2840793085718332
Iter. 1: Coupled cluster CCSD energy : -107.2713547873516404
Iter. 2: Coupled cluster CCSD energy : -107.2749976330649417
Iter. 3: Coupled cluster CCSD energy : -107.2774315958183990
Iter. 4: Coupled cluster CCSD energy : -107.2771827958494697
Iter. 5: Coupled cluster CCSD energy : -107.2770341932642424
Iter. 6: Coupled cluster CCSD energy : -107.2769999353532455
Iter. 7: Coupled cluster CCSD energy : -107.2769851202508420
Iter. 8: Coupled cluster CCSD energy : -107.2769752279688049
Iter. 9: Coupled cluster CCSD energy : -107.2769769455956208
Iter. 10: Coupled cluster CCSD energy : -107.2769771433020480
Iter. 11: Coupled cluster CCSD energy : -107.2769776053800257
Iter. 12: Coupled cluster CCSD energy : -107.2769776673166717
Iter. 13: Coupled cluster CCSD energy : -107.2769775715319724
Iter. 14: Coupled cluster CCSD energy : -107.2769775029217385
Iter. 15: Coupled cluster CCSD energy : -107.2769774938330301
CCSD energy converged to within 0.10D-07 is -107.276977493833
Final 2-norm of the CC vector function: 2.61056388D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9643675541
Total RSTAR energy: -107.2840793086
Total CCSD energy: -107.2769774938
+--------------------------------------------+
! 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: 20710
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 0.2236721345 6.0864283895
2 0.2647554359 7.2043618886
3 0.2791232197 7.5953291745
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.053305359313740
@@ 1 2 -107.012222057910876
@@ 1 3 -106.997854274084617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0343 %
Double Excitation Contribution : 4.9657 %
||T1||/||T2|| : 4.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.879284 |
| 1 1 | 2 4 | 86 | | -0.343451 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.056773 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.062923 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | 4456 | 0.047398 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.062549 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.056589 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.050779 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.056589 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.050779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0431 %
Double Excitation Contribution : 4.9569 %
||T1||/||T2|| : 4.3788
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 | 113 | | 0.586131 |
| 2 2 | 2 1 | 114 | | -0.321216 |
| 3 3 | 1 1 | 128 | | -0.586131 |
| 3 3 | 2 1 | 129 | | 0.321216 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.054141 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.046043 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.054141 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | -0.046043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194980
Printed all double excitations greater than 0.044528
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8915 %
Double Excitation Contribution : 5.1085 %
||T1||/||T2|| : 4.3099
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 | 113 | | 0.618366 |
| 2 2 | 2 1 | 114 | | -0.275218 |
| 3 3 | 1 1 | 128 | | 0.618366 |
| 3 3 | 2 1 | 129 | | -0.275218 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.053013 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.047831 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.053013 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.047831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194824
Printed all double excitations greater than 0.045204
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.2189612143 5.9582377304
2 0.2578110420 7.0153953172
3 0.2623006658 7.1375641958
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.058016279495291
@@ 1 2 -107.019166451842622
@@ 1 3 -107.014676828027532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3484 %
Double Excitation Contribution (+/-): 0.4709 % / 1.1807 %
||T1||/||T2|| : 7.7166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.872718 |
| 1 1 | 2 4 | 86 | | -0.363460 |
| 1 1 | 4 4 | 88 | | -0.227553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.029527 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.030869 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.028305 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.028305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4558 %
Double Excitation Contribution (+/-): 0.5418 % / 1.0025 %
||T1||/||T2|| : 7.9848
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 | 113 | | 0.573895 |
| 2 2 | 2 1 | 114 | | -0.335009 |
| 3 3 | 1 1 | 128 | | 0.573895 |
| 3 3 | 2 1 | 129 | | -0.335009 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005194 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006622 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005624 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008969 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005138 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.007455 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.005408 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.005254 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.012010 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.013528 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.007129 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008300 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.013303 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.015150 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008909 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009942 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010061 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011792 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005985 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006926 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012925 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.015678 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007532 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009060 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.005194 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006622 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005624 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008969 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005138 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.007455 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.005408 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.005254 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.012010 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.013528 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.007129 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.008300 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.013303 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.015150 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008909 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009942 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010061 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011792 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005985 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006926 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012925 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.015678 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.007532 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009060 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005277 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019928 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013740 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005584 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022091 |
| 2 2 2 2 | 11 1 1 1 | 123 113 | (-) 7616 | 0.004979 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009816 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008202 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012076 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006506 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.015988 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.012894 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.018326 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.015818 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.009155 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010391 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014083 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016722 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.012894 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.010246 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011695 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007765 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006026 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.006285 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007636 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008977 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.018326 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.015818 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011695 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007765 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009824 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.009155 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010391 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006026 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.006285 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014083 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016722 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007636 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008977 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.005277 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019928 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013740 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.005584 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022091 |
| 3 3 3 3 | 11 1 1 1 | 138 128 | (-) 9581 | 0.004979 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009816 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008202 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012076 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.006506 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006942 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007470 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007470 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006942 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007470 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.004971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3849 %
Double Excitation Contribution (+/-): 0.3951 % / 1.2200 %
||T1||/||T2|| : 7.8048
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 | 113 | | 0.588904 |
| 2 2 | 2 1 | 114 | | -0.331212 |
| 3 3 | 1 1 | 128 | | -0.588904 |
| 3 3 | 2 1 | 129 | | 0.331212 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005155 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006997 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005633 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009333 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005212 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.005959 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.011869 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.014125 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006618 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008458 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.013240 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.015765 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008403 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.010093 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010109 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.012224 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005688 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006980 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.013085 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016167 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007258 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009036 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.005155 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006997 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005633 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009333 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005212 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.005959 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.011869 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014125 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006618 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008458 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.013240 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015765 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008403 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010093 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.010109 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.012224 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | 0.005688 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.006980 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.013085 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.016167 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007258 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.009036 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005653 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020934 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.014223 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005792 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022791 |
| 2 2 2 2 | 11 1 1 1 | 123 113 | (-) 7616 | 0.005108 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010080 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008238 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012035 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005915 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.018817 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.015094 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014366 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021747 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008939 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.011408 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014199 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017612 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.015094 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.011717 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006905 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013424 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.005420 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007117 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007261 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009283 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.014366 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.021747 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006905 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013424 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010733 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008939 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.011408 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.005420 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007117 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.014199 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017612 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007261 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009283 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.005653 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020934 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.014223 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.005792 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.022791 |
| 3 3 3 3 | 11 1 1 1 | 138 128 | (-) 9581 | -0.005108 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.010080 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008238 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012035 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005915 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007139 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007671 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007571 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007139 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007571 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.005083
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2064010203 5.6164574654
2 0.2817193862 7.6659744585
3 0.2882635936 7.8440514002
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.070576473506790
@@ 2 2 -106.995258107588370
@@ 2 3 -106.988713900195052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9158 %
Double Excitation Contribution : 5.0842 %
||T1||/||T2|| : 4.3207
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 | 61 | | 0.876744 |
| 1 2 | 2 1 | 62 | | -0.347445 |
| 1 2 | 4 1 | 64 | | -0.202216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.049445 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.056949 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.051195 |
| 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | -0.048515 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071903 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194850
Printed all double excitations greater than 0.045096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0314 %
Double Excitation Contribution : 4.9686 %
||T1||/||T2|| : 4.3734
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 | | 0.820187 |
| 2 1 | 2 4 | 47 | | -0.468921 |
| 2 1 | 3 4 | 48 | | 0.210105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.057643 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.055021 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.048375 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.053109 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047838 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.048506 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.055563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0897 %
Double Excitation Contribution : 4.9103 %
||T1||/||T2|| : 4.4006
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 | 61 | | 0.297541 |
| 1 2 | 2 1 | 62 | | 0.715328 |
| 1 2 | 3 1 | 63 | | -0.508035 |
| 1 2 | 6 1 | 66 | | 0.200161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.059769 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.057948 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.045666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044318
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2041897198 5.5562849162
2 0.2792969701 7.6000571614
3 0.2839674491 7.7271473596
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.072787774070491
@@ 2 2 -106.997680523756941
@@ 2 3 -106.993010044770500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3047 %
Double Excitation Contribution (+/-): 0.4397 % / 1.2556 %
||T1||/||T2|| : 7.6148
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 | 61 | | 0.878018 |
| 1 2 | 2 1 | 62 | | -0.370514 |
| 1 2 | 4 1 | 64 | | -0.224072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.028671 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035305 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.033781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3804 %
Double Excitation Contribution (+/-): 0.4100 % / 1.2096 %
||T1||/||T2|| : 7.7937
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 | | 0.805864 |
| 2 1 | 2 4 | 47 | | -0.478524 |
| 2 1 | 3 4 | 48 | | 0.225611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.028390 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.026156 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.026214 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.026969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.4156 % / 1.2080 %
||T1||/||T2|| : 7.7841
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 | 61 | | 0.324040 |
| 1 2 | 2 1 | 62 | | 0.685673 |
| 1 2 | 3 1 | 63 | | -0.507013 |
| 1 2 | 6 1 | 66 | | 0.227917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.026646 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2064010203 5.6164574654
2 0.2817193862 7.6659744585
3 0.2882635936 7.8440514002
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.070576473506790
@@ 3 2 -106.995258107588356
@@ 3 3 -106.988713900195052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9158 %
Double Excitation Contribution : 5.0842 %
||T1||/||T2|| : 4.3207
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 | 67 | | 0.876744 |
| 1 3 | 2 1 | 68 | | -0.347445 |
| 1 3 | 4 1 | 70 | | -0.202216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071903 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067684 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.049445 |
| 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | -0.048515 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.056949 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.051195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194850
Printed all double excitations greater than 0.045096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0314 %
Double Excitation Contribution : 4.9686 %
||T1||/||T2|| : 4.3734
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 | | 0.820187 |
| 3 1 | 2 4 | 47 | | -0.468921 |
| 3 1 | 3 4 | 48 | | 0.210105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.057643 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.053109 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047838 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.055021 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.048375 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.048506 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.055563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0897 %
Double Excitation Contribution : 4.9103 %
||T1||/||T2|| : 4.4006
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 | 67 | | 0.297541 |
| 1 3 | 2 1 | 68 | | 0.715328 |
| 1 3 | 3 1 | 69 | | -0.508035 |
| 1 3 | 6 1 | 72 | | 0.200161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.045666 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.059769 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.057948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044318
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2041897198 5.5562849162
2 0.2792969701 7.6000571614
3 0.2839674491 7.7271473596
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.072787774070491
@@ 3 2 -106.997680523756941
@@ 3 3 -106.993010044770500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3047 %
Double Excitation Contribution (+/-): 0.4397 % / 1.2556 %
||T1||/||T2|| : 7.6148
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 | 67 | | 0.878018 |
| 1 3 | 2 1 | 68 | | -0.370514 |
| 1 3 | 4 1 | 70 | | -0.224072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035305 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.033781 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.028671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3804 %
Double Excitation Contribution (+/-): 0.4100 % / 1.2096 %
||T1||/||T2|| : 7.7937
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 | | 0.805864 |
| 3 1 | 2 4 | 47 | | -0.478524 |
| 3 1 | 3 4 | 48 | | 0.225611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.028390 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.026214 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.026156 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.026969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3764 %
Double Excitation Contribution (+/-): 0.4156 % / 1.2080 %
||T1||/||T2|| : 7.7841
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 | 67 | | 0.324040 |
| 1 3 | 2 1 | 68 | | 0.685673 |
| 1 3 | 3 1 | 69 | | -0.507013 |
| 1 3 | 6 1 | 72 | | 0.227917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.026646 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025484
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.2647553726 7.2043601646
2 0.2659384727 7.2365539555
3 0.3474947460 9.4558130432
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.012222121263363
@@ 4 2 -107.011039021181929
@@ 4 3 -106.929482747876435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8646 %
Double Excitation Contribution : 5.1354 %
||T1||/||T2|| : 4.2980
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 | 40 | | 0.585571 |
| 2 3 | 2 1 | 41 | | -0.320908 |
| 3 2 | 1 1 | 25 | | 0.585582 |
| 3 2 | 2 1 | 26 | | -0.320913 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.048206 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.045558 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.045557 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.048205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0816 %
Double Excitation Contribution : 4.9184 %
||T1||/||T2|| : 4.3968
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 | 40 | | -0.587455 |
| 2 3 | 2 1 | 41 | | 0.319970 |
| 3 2 | 1 1 | 25 | | 0.587461 |
| 3 2 | 2 1 | 26 | | -0.319973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.047335 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.045509 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.045508 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0546 %
Double Excitation Contribution : 4.9454 %
||T1||/||T2|| : 4.3841
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 | 40 | | 0.350344 |
| 2 3 | 2 1 | 41 | | 0.572772 |
| 3 2 | 1 1 | 25 | | 0.350376 |
| 3 2 | 2 1 | 26 | | 0.572826 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.046577 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.046581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044477
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.2623003191 7.1375547601
2 0.2656015052 7.2273846051
3 0.3469599118 9.4412594649
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.014677174782975
@@ 4 2 -107.011375988618198
@@ 4 3 -106.930017582051804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3849 %
Double Excitation Contribution (+/-): 0.3952 % / 1.2199 %
||T1||/||T2|| : 7.8049
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 | 40 | | 0.588924 |
| 2 3 | 2 1 | 41 | | -0.331160 |
| 3 2 | 1 1 | 25 | | 0.588922 |
| 3 2 | 2 1 | 26 | | -0.331160 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007139 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007139 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007571 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007672 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007672 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007571 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005156 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006998 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005635 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009334 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010445 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011440 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023593 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014472 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.005786 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022885 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005210 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006617 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.008456 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008403 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.010090 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005325 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006902 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010534 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005420 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006828 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007259 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009147 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.005961 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011870 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.014123 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.013243 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.015765 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.010110 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.012224 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.013087 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.016167 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014472 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.005786 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022885 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005325 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010534 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006828 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009147 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005935 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005951 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.005961 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008377 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009301 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014367 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019088 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008939 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011158 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014201 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017517 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005688 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006978 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007257 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009032 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005935 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005951 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.005156 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006998 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008377 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009301 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019088 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005210 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005339 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.006392 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012962 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008523 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012162 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.011870 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.014123 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013243 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015765 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010110 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.012224 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013087 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016167 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005339 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.006392 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012962 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008523 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012162 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005635 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009334 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.011158 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017517 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010445 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.011440 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023593 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006617 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008456 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.008403 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010090 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005688 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006978 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007257 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009032 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014367 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006902 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008939 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005420 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014201 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.005083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3202 %
Double Excitation Contribution (+/-): 0.4046 % / 1.2752 %
||T1||/||T2|| : 7.6507
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 | 40 | | -0.596883 |
| 2 3 | 2 1 | 41 | | 0.325482 |
| 3 2 | 1 1 | 25 | | 0.596888 |
| 3 2 | 2 1 | 26 | | -0.325484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007257 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007257 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007705 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007705 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007705 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007705 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005224 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.007098 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005700 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009448 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012372 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.012575 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024440 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014768 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.005893 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023265 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006466 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.008283 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008213 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009877 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005455 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.007089 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010525 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005582 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006700 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007297 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008896 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.006034 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011985 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.014267 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013346 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015907 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.010202 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.012347 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.013216 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.016339 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014768 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.005893 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023265 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.005455 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010525 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006700 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008896 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.006492 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005517 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.006034 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008643 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009570 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014991 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019484 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009273 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011269 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014615 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017673 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005549 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006820 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007083 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008828 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.006493 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005517 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.005224 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007098 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.008643 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.009570 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.019484 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007164 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.007305 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013292 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008489 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012014 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.011985 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.014267 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013346 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015907 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010202 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.012347 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013216 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016340 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007164 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007305 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013292 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008489 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012014 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005699 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009448 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011269 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017673 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.012372 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.012575 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024440 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006466 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008283 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008213 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009877 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.005549 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.006820 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.007083 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008828 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014991 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.007089 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009273 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005582 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.014615 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.005184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2995 %
Double Excitation Contribution (+/-): 0.4462 % / 1.2543 %
||T1||/||T2|| : 7.6030
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 | 40 | | 0.366081 |
| 2 3 | 2 1 | 41 | | 0.574641 |
| 3 2 | 1 1 | 25 | | 0.366219 |
| 3 2 | 2 1 | 26 | | 0.574870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006973 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006970 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007414 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007470 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007467 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007411 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.005898 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006512 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.008075 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015109 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008702 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015018 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005537 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009180 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.005822 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.011389 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.013892 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.013064 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.015852 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.010030 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008494 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.014642 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.018618 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.008844 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.011102 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013716 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016990 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007332 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008201 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007280 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008555 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006277 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007523 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008314 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010217 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008698 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015012 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006815 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012917 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.010026 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.008491 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.018611 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.011097 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016983 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012922 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.006817 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011456 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012175 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.005321 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.006472 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009684 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011673 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009907 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.012034 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012887 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.015968 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.006815 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012171 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005534 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009176 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011638 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.010687 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.023002 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.014256 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.005621 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022201 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007335 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.008204 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007283 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008558 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006280 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007525 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008317 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010221 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006818 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011642 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010692 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.023011 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.014262 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.005623 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022210 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.005896 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.006470 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011668 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006509 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.008072 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015104 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.005820 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.011384 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.013887 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.013058 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.015846 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009903 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.012029 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012881 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.015962 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011452 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.014636 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.005319 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.008840 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009680 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.005216
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2769774938330301
Iter. 1: Coupled cluster CC3 energy : -107.2871420630967947
Iter. 2: Coupled cluster CC3 energy : -107.2864000287596440
Iter. 3: Coupled cluster CC3 energy : -107.2865552038440740
Iter. 4: Coupled cluster CC3 energy : -107.2866660441112856
Iter. 5: Coupled cluster CC3 energy : -107.2866899671567751
Iter. 6: Coupled cluster CC3 energy : -107.2866777684547941
Iter. 7: Coupled cluster CC3 energy : -107.2866781469657695
Iter. 8: Coupled cluster CC3 energy : -107.2866797609114542
Iter. 9: Coupled cluster CC3 energy : -107.2866793634801326
Iter. 10: Coupled cluster CC3 energy : -107.2866795218188400
Iter. 11: Coupled cluster CC3 energy : -107.2866795662340138
Iter. 12: Coupled cluster CC3 energy : -107.2866795172613763
Iter. 13: Coupled cluster CC3 energy : -107.2866795170996994
CC3 energy converged to within 0.10D-07 is -107.286679517100
Final 2-norm of the CC vector function: 2.96942387D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9643675541
Total RSTAR energy: -107.2769774938
Total CC3 energy: -107.2866795171
+--------------------------------------------+
! 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: 20710
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= 0.279123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2177033859 5.9240104776
2 0.2614852270 7.1153749777
3 0.2709345833 7.3725050419
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.068976131197076
@@ 1 2 -107.025194290076996
@@ 1 3 -107.015744933801997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5996 %
Double Excitation Contribution : 10.4004 %
||T1||/||T2|| : 2.9351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.856292 |
| 1 1 | 2 4 | 86 | | -0.328900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.095641 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.089054 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.067068 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.102487 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.102487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.189314
Printed all double excitations greater than 0.064499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5895 %
Double Excitation Contribution : 9.4105 %
||T1||/||T2|| : 3.1026
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 | 113 | | 0.569749 |
| 2 2 | 2 1 | 114 | | -0.318725 |
| 3 3 | 1 1 | 128 | | -0.569749 |
| 3 3 | 2 1 | 129 | | 0.318725 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065182 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082392 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065182 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.082392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.190357
Printed all double excitations greater than 0.061353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5236 %
Double Excitation Contribution : 11.4764 %
||T1||/||T2|| : 2.7773
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 | 113 | | 0.589004 |
| 2 2 | 2 1 | 114 | | -0.285555 |
| 3 3 | 1 1 | 128 | | 0.589004 |
| 3 3 | 2 1 | 129 | | -0.285555 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.083432 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.085568 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.074499 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.074499 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.083432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.188174
Printed all double excitations greater than 0.067754
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= 0.270935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217748 5.925238
2 0.261508 7.115983
3 0.270998 7.374225
Converged root to diff. -0.000063 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.015681727989346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6479 %
Double Excitation Contribution : 10.3521 %
||T1||/||T2|| : 2.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.856530 |
| 1 1 | 2 4 | 86 | | -0.328968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.095354 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.088906 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.067073 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.102156 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.102156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.189365
Printed all double excitations greater than 0.064350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6227 %
Double Excitation Contribution : 9.3773 %
||T1||/||T2|| : 3.1087
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 | 113 | | 0.569855 |
| 2 2 | 2 1 | 114 | | -0.318784 |
| 3 3 | 1 1 | 128 | | -0.569855 |
| 3 3 | 2 1 | 129 | | 0.318784 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064979 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082211 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064979 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.082211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.190392
Printed all double excitations greater than 0.061245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5813 %
Double Excitation Contribution : 11.4187 %
||T1||/||T2|| : 2.7852
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 | 113 | | 0.589199 |
| 2 2 | 2 1 | 114 | | -0.285627 |
| 3 3 | 1 1 | 128 | | 0.589199 |
| 3 3 | 2 1 | 129 | | -0.285627 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.083222 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.085145 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.074256 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.074256 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.083222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.188235
Printed all double excitations greater than 0.067583
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= 0.261508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217803 5.926716
2 0.261537 7.116773
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.025142910528743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7020 %
Double Excitation Contribution : 10.2980 %
||T1||/||T2|| : 2.9514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.856801 |
| 1 1 | 2 4 | 86 | | -0.329064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.095031 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.088741 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.067080 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.101781 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.101781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.189422
Printed all double excitations greater than 0.064181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6603 %
Double Excitation Contribution : 9.3397 %
||T1||/||T2|| : 3.1156
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 | 113 | | 0.569978 |
| 2 2 | 2 1 | 114 | | -0.318842 |
| 3 3 | 1 1 | 128 | | -0.569978 |
| 3 3 | 2 1 | 129 | | 0.318842 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064749 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082011 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064749 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.082011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.190431
Printed all double excitations greater than 0.061122
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218046 5.933342
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218046 5.933329
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.068633672897462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9400 %
Double Excitation Contribution : 10.0600 %
||T1||/||T2|| : 2.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.857730 |
| 1 1 | 2 4 | 86 | | -0.329893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.093604 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.087989 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.067094 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.100088 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.100088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.189673
Printed all double excitations greater than 0.063435
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.262301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2148680979 5.8468583667
2 0.2564095223 6.9772580263
3 0.2600379811 7.0759934122
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.071811419188862
@@ 1 2 -107.030269994802865
@@ 1 3 -107.026641536024414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1646 %
Double Excitation Contribution (+/-): 1.3704 % / 2.4651 %
||T1||/||T2|| : 5.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.870458 |
| 1 1 | 2 4 | 86 | | -0.352299 |
| 1 1 | 4 4 | 88 | | -0.217253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.042643 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.047573 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051504 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.047573 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7639 %
Double Excitation Contribution (+/-): 1.4230 % / 1.8130 %
||T1||/||T2|| : 5.4683
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 | 113 | | 0.571344 |
| 2 2 | 2 1 | 114 | | -0.335713 |
| 3 3 | 1 1 | 128 | | 0.571344 |
| 3 3 | 2 1 | 129 | | -0.335713 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6201 %
Double Excitation Contribution (+/-): 0.8956 % / 2.4843 %
||T1||/||T2|| : 5.3467
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 | 113 | | 0.583029 |
| 2 2 | 2 1 | 114 | | -0.331537 |
| 3 3 | 1 1 | 128 | | -0.583029 |
| 3 3 | 2 1 | 129 | | 0.331537 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.040205 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.037497 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.037497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036769
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= 0.260038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214882 5.847224
2 0.256425 6.977670
3 0.260049 7.076297
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.026630372097301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1700 %
Double Excitation Contribution (+/-): 1.3681 % / 2.4619 %
||T1||/||T2|| : 5.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.870493 |
| 1 1 | 2 4 | 86 | | -0.352286 |
| 1 1 | 4 4 | 88 | | -0.217268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.042619 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.047531 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051461 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.047531 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7680 %
Double Excitation Contribution (+/-): 1.4209 % / 1.8111 %
||T1||/||T2|| : 5.4718
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 | 113 | | 0.571384 |
| 2 2 | 2 1 | 114 | | -0.335678 |
| 3 3 | 1 1 | 128 | | 0.571384 |
| 3 3 | 2 1 | 129 | | -0.335678 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6239 %
Double Excitation Contribution (+/-): 0.8945 % / 2.4816 %
||T1||/||T2|| : 5.3498
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 | 113 | | 0.583041 |
| 2 2 | 2 1 | 114 | | -0.331548 |
| 3 3 | 1 1 | 128 | | -0.583041 |
| 3 3 | 2 1 | 129 | | 0.331548 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.040158 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.037471 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.037471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
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= 0.256425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214902 5.847772
2 0.256429 6.977802
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.030250022157276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1790 %
Double Excitation Contribution (+/-): 1.3641 % / 2.4568 %
||T1||/||T2|| : 5.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.870537 |
| 1 1 | 2 4 | 86 | | -0.352287 |
| 1 1 | 4 4 | 88 | | -0.217277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.042586 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.047454 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051386 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.047454 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7738 %
Double Excitation Contribution (+/-): 1.4177 % / 1.8085 %
||T1||/||T2|| : 5.4769
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 | 113 | | 0.571415 |
| 2 2 | 2 1 | 114 | | -0.335673 |
| 3 3 | 1 1 | 128 | | 0.571415 |
| 3 3 | 2 1 | 129 | | -0.335673 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035923
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215055 5.851933
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215056 5.851980
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.071623209499165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2770 %
Double Excitation Contribution (+/-): 1.3188 % / 2.4041 %
||T1||/||T2|| : 5.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.870739 |
| 1 1 | 2 4 | 86 | | -0.352726 |
| 1 1 | 4 4 | 88 | | -0.217799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.042221 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.046583 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.050574 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.046583 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.050574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038590
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.288264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2009697367 5.4686647187
2 0.2781106046 7.5677745151
3 0.2856405817 7.7726756154
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.085709780443878
@@ 2 2 -107.008568912481948
@@ 2 3 -107.001038935371781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3903 %
Double Excitation Contribution : 10.6097 %
||T1||/||T2|| : 2.9026
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 | 61 | | 0.851701 |
| 1 2 | 2 1 | 62 | | -0.333189 |
| 1 2 | 4 1 | 64 | | -0.195001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.081355 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.076964 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.103364 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.067097 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068463 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.115191 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.189093
Printed all double excitations greater than 0.065145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3654 %
Double Excitation Contribution : 9.6346 %
||T1||/||T2|| : 3.0625
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 | | 0.796637 |
| 2 1 | 2 4 | 47 | | -0.464132 |
| 2 1 | 3 4 | 48 | | 0.201063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.093124 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.091740 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.077824 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.076683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3683 %
Double Excitation Contribution : 9.6317 %
||T1||/||T2|| : 3.0631
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 | 61 | | 0.276881 |
| 1 2 | 2 1 | 62 | | 0.699261 |
| 1 2 | 3 1 | 63 | | -0.495905 |
| 1 2 | 4 1 | 64 | | 0.190197 |
| 1 2 | 6 1 | 66 | | 0.192587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.091611 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063072 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.078840 |
| 1 1 2 1 | 23 11 1 4 | 83 95 | 8919 | 0.064439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.190124
Printed all double excitations greater than 0.062070
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= 0.285641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200983 5.469034
2 0.278122 7.568075
3 0.285651 7.772961
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.001028440331027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4055 %
Double Excitation Contribution : 10.5945 %
||T1||/||T2|| : 2.9050
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 | 61 | | 0.851763 |
| 1 2 | 2 1 | 62 | | -0.333245 |
| 1 2 | 4 1 | 64 | | -0.195017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.081261 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.076911 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.103257 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.067008 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068388 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.115095 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.189109
Printed all double excitations greater than 0.065098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3768 %
Double Excitation Contribution : 9.6232 %
||T1||/||T2|| : 3.0646
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 | | 0.796694 |
| 2 1 | 2 4 | 47 | | -0.464160 |
| 2 1 | 3 4 | 48 | | 0.201059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.093051 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.091666 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.077760 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.076644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.190133
Printed all double excitations greater than 0.062043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3802 %
Double Excitation Contribution : 9.6198 %
||T1||/||T2|| : 3.0652
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 | 61 | | 0.276952 |
| 1 2 | 2 1 | 62 | | 0.699303 |
| 1 2 | 3 1 | 63 | | -0.495928 |
| 1 2 | 4 1 | 64 | | 0.190202 |
| 1 2 | 6 1 | 66 | | 0.192578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.091543 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063062 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.078775 |
| 1 1 2 1 | 23 11 1 4 | 83 95 | 8919 | 0.064394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.190137
Printed all double excitations greater than 0.062032
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= 0.278122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201022 5.470074
2 0.278142 7.568641
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.008537055630327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4483 %
Double Excitation Contribution : 10.5517 %
||T1||/||T2|| : 2.9116
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 | 61 | | 0.851977 |
| 1 2 | 2 1 | 62 | | -0.333314 |
| 1 2 | 4 1 | 64 | | -0.195045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.080998 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.076766 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.102955 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.066766 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068177 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.114828 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.189154
Printed all double excitations greater than 0.064967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4100 %
Double Excitation Contribution : 9.5900 %
||T1||/||T2|| : 3.0704
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 | | 0.796846 |
| 2 1 | 2 4 | 47 | | -0.464236 |
| 2 1 | 3 4 | 48 | | 0.201097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.092810 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.091419 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.077577 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.076541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061935
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201394 5.480220
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201394 5.480196
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.085286007806403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8505 %
Double Excitation Contribution : 10.1495 %
||T1||/||T2|| : 2.9754
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 | 61 | | 0.853739 |
| 1 2 | 2 1 | 62 | | -0.334400 |
| 1 2 | 4 1 | 64 | | -0.195765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.078481 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.075345 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.100015 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.064475 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.066159 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.112275 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.073552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189579
Printed all double excitations greater than 0.063716
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.283967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1997399771 5.4352012580
2 0.2766666073 7.5284813493
3 0.2820441230 7.6748109963
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.086939540036425
@@ 2 2 -107.010012909798689
@@ 2 3 -107.004635394057487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0662 %
Double Excitation Contribution (+/-): 1.1845 % / 2.7492 %
||T1||/||T2|| : 4.9418
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 | 61 | | 0.873095 |
| 1 2 | 2 1 | 62 | | -0.357427 |
| 1 2 | 4 1 | 64 | | -0.215225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.041264 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.048580 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.052867 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.058223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5430 %
Double Excitation Contribution (+/-): 1.0155 % / 2.4415 %
||T1||/||T2|| : 5.2846
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 | | 0.805350 |
| 2 1 | 2 4 | 47 | | -0.481110 |
| 2 1 | 3 4 | 48 | | 0.217939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037875 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046044 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.042412 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046222 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.038620 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.038440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4800 %
Double Excitation Contribution (+/-): 1.0684 % / 2.4516 %
||T1||/||T2|| : 5.2353
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 | 61 | | 0.302535 |
| 1 2 | 2 1 | 62 | | 0.690263 |
| 1 2 | 3 1 | 63 | | -0.505009 |
| 1 2 | 4 1 | 64 | | 0.207237 |
| 1 2 | 6 1 | 66 | | 0.222848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042636 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037524
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= 0.282044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199755 5.435622
2 0.276673 7.528666
3 0.282054 7.675085
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.004625306435997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0710 %
Double Excitation Contribution (+/-): 1.1829 % / 2.7460 %
||T1||/||T2|| : 4.9449
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 | 61 | | 0.873101 |
| 1 2 | 2 1 | 62 | | -0.357481 |
| 1 2 | 4 1 | 64 | | -0.215224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.041228 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.048541 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.052827 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.058186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5464 %
Double Excitation Contribution (+/-): 1.0143 % / 2.4393 %
||T1||/||T2|| : 5.2873
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 | | 0.805380 |
| 2 1 | 2 4 | 47 | | -0.481111 |
| 2 1 | 3 4 | 48 | | 0.217933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037849 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046016 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.042382 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046193 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.038593 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.038422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4837 %
Double Excitation Contribution (+/-): 1.0671 % / 2.4491 %
||T1||/||T2|| : 5.2382
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 | 61 | | 0.302618 |
| 1 2 | 2 1 | 62 | | 0.690283 |
| 1 2 | 3 1 | 63 | | -0.505039 |
| 1 2 | 4 1 | 64 | | 0.207251 |
| 1 2 | 6 1 | 66 | | 0.222853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042611 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037503
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= 0.276673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199790 5.436553
2 0.276697 7.529316
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.009982226007040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0843 %
Double Excitation Contribution (+/-): 1.1784 % / 2.7372 %
||T1||/||T2|| : 4.9536
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 | 61 | | 0.873179 |
| 1 2 | 2 1 | 62 | | -0.357485 |
| 1 2 | 4 1 | 64 | | -0.215211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.041127 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.048427 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.052715 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.058077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5565 %
Double Excitation Contribution (+/-): 1.0109 % / 2.4326 %
||T1||/||T2|| : 5.2953
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 | | 0.805443 |
| 2 1 | 2 4 | 47 | | -0.481116 |
| 2 1 | 3 4 | 48 | | 0.217915 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037766 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045930 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.042293 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046106 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.038519 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | -0.038380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037113
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200097 5.444922
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200093 5.444805
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.086586597446512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2612 %
Double Excitation Contribution (+/-): 1.1156 % / 2.6232 %
||T1||/||T2|| : 5.0741
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 | 61 | | 0.873629 |
| 1 2 | 2 1 | 62 | | -0.358357 |
| 1 2 | 4 1 | 64 | | -0.215940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | (-) 8608 | -0.039757 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.046762 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.051166 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.056690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038672
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.288264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2009697367 5.4686647187
2 0.2781106046 7.5677745151
3 0.2856405817 7.7726756154
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.085709780443878
@@ 3 2 -107.008568912481948
@@ 3 3 -107.001038935371781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3903 %
Double Excitation Contribution : 10.6097 %
||T1||/||T2|| : 2.9026
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 | 67 | | 0.851701 |
| 1 3 | 2 1 | 68 | | -0.333189 |
| 1 3 | 4 1 | 70 | | -0.195001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.081355 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.067097 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068463 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.115191 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073609 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.076964 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.103364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.189093
Printed all double excitations greater than 0.065145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3654 %
Double Excitation Contribution : 9.6346 %
||T1||/||T2|| : 3.0625
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 | | 0.796637 |
| 3 1 | 2 4 | 47 | | -0.464132 |
| 3 1 | 3 4 | 48 | | 0.201063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.091740 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.093124 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.077824 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.076683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.190121
Printed all double excitations greater than 0.062079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3683 %
Double Excitation Contribution : 9.6317 %
||T1||/||T2|| : 3.0631
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 | 67 | | 0.276881 |
| 1 3 | 2 1 | 68 | | 0.699261 |
| 1 3 | 3 1 | 69 | | -0.495905 |
| 1 3 | 4 1 | 70 | | 0.190197 |
| 1 3 | 6 1 | 72 | | 0.192587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.078840 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.091611 |
| 3 1 1 1 | 10 21 1 4 | 10 105 | 9786 | 0.064439 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.190124
Printed all double excitations greater than 0.062070
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= 0.285641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200983 5.469034
2 0.278122 7.568075
3 0.285651 7.772961
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.001028440331041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4055 %
Double Excitation Contribution : 10.5945 %
||T1||/||T2|| : 2.9050
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 | 67 | | 0.851763 |
| 1 3 | 2 1 | 68 | | -0.333245 |
| 1 3 | 4 1 | 70 | | -0.195017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.081261 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.067008 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068388 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.115095 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073605 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.076911 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.103257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.189109
Printed all double excitations greater than 0.065098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3768 %
Double Excitation Contribution : 9.6232 %
||T1||/||T2|| : 3.0646
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 | | 0.796694 |
| 3 1 | 2 4 | 47 | | -0.464160 |
| 3 1 | 3 4 | 48 | | 0.201059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.091666 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.093051 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.077760 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.076644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.190133
Printed all double excitations greater than 0.062043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3802 %
Double Excitation Contribution : 9.6198 %
||T1||/||T2|| : 3.0652
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 | 67 | | 0.276952 |
| 1 3 | 2 1 | 68 | | 0.699303 |
| 1 3 | 3 1 | 69 | | -0.495928 |
| 1 3 | 4 1 | 70 | | 0.190202 |
| 1 3 | 6 1 | 72 | | 0.192578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.078775 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.091543 |
| 3 1 1 1 | 10 21 1 4 | 10 105 | 9786 | 0.064394 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.190137
Printed all double excitations greater than 0.062032
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= 0.278122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201022 5.470074
2 0.278142 7.568641
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.008537055630313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4483 %
Double Excitation Contribution : 10.5517 %
||T1||/||T2|| : 2.9116
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 | 67 | | 0.851977 |
| 1 3 | 2 1 | 68 | | -0.333314 |
| 1 3 | 4 1 | 70 | | -0.195045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.080998 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.066766 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068177 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.114828 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073602 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.076766 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.102955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.189154
Printed all double excitations greater than 0.064967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4100 %
Double Excitation Contribution : 9.5900 %
||T1||/||T2|| : 3.0704
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 | | 0.796846 |
| 3 1 | 2 4 | 47 | | -0.464236 |
| 3 1 | 3 4 | 48 | | 0.201097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.091419 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.092810 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.077577 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.076541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.190168
Printed all double excitations greater than 0.061935
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201394 5.480220
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201394 5.480196
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.085286007806417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8505 %
Double Excitation Contribution : 10.1495 %
||T1||/||T2|| : 2.9754
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 | 67 | | 0.853739 |
| 1 3 | 2 1 | 68 | | -0.334400 |
| 1 3 | 4 1 | 70 | | -0.195765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.078481 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.064475 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.066159 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.112275 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.073552 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.075345 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.100015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189579
Printed all double excitations greater than 0.063716
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.283967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1997399771 5.4352012580
2 0.2766666073 7.5284813493
3 0.2820441230 7.6748109963
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.086939540036425
@@ 3 2 -107.010012909798689
@@ 3 3 -107.004635394057487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0662 %
Double Excitation Contribution (+/-): 1.1845 % / 2.7492 %
||T1||/||T2|| : 4.9418
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 | 67 | | 0.873095 |
| 1 3 | 2 1 | 68 | | -0.357427 |
| 1 3 | 4 1 | 70 | | -0.215225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.041264 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.058223 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.052867 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.048580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5430 %
Double Excitation Contribution (+/-): 1.0155 % / 2.4415 %
||T1||/||T2|| : 5.2846
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 | | 0.805350 |
| 3 1 | 2 4 | 47 | | -0.481110 |
| 3 1 | 3 4 | 48 | | 0.217939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046222 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037875 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046044 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.038620 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.038440 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.042412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4800 %
Double Excitation Contribution (+/-): 1.0684 % / 2.4516 %
||T1||/||T2|| : 5.2353
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 | 67 | | 0.302535 |
| 1 3 | 2 1 | 68 | | 0.690263 |
| 1 3 | 3 1 | 69 | | -0.505009 |
| 1 3 | 4 1 | 70 | | 0.207237 |
| 1 3 | 6 1 | 72 | | 0.222848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039029 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037524
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= 0.282044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199755 5.435622
2 0.276673 7.528666
3 0.282054 7.675085
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.004625306435997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0710 %
Double Excitation Contribution (+/-): 1.1829 % / 2.7460 %
||T1||/||T2|| : 4.9449
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 | 67 | | 0.873101 |
| 1 3 | 2 1 | 68 | | -0.357481 |
| 1 3 | 4 1 | 70 | | -0.215224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.041228 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.058186 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.052827 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.048541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5464 %
Double Excitation Contribution (+/-): 1.0143 % / 2.4393 %
||T1||/||T2|| : 5.2873
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 | | 0.805380 |
| 3 1 | 2 4 | 47 | | -0.481111 |
| 3 1 | 3 4 | 48 | | 0.217933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046193 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037849 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.046016 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.038593 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.038422 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.042382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4837 %
Double Excitation Contribution (+/-): 1.0671 % / 2.4491 %
||T1||/||T2|| : 5.2382
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 | 67 | | 0.302618 |
| 1 3 | 2 1 | 68 | | 0.690283 |
| 1 3 | 3 1 | 69 | | -0.505039 |
| 1 3 | 4 1 | 70 | | 0.207251 |
| 1 3 | 6 1 | 72 | | 0.222853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039005 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037503
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= 0.276673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199790 5.436553
2 0.276697 7.529316
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.009982226007040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0843 %
Double Excitation Contribution (+/-): 1.1784 % / 2.7372 %
||T1||/||T2|| : 4.9536
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 | 67 | | 0.873179 |
| 1 3 | 2 1 | 68 | | -0.357485 |
| 1 3 | 4 1 | 70 | | -0.215211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.041127 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.058077 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.052715 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.048427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5565 %
Double Excitation Contribution (+/-): 1.0109 % / 2.4326 %
||T1||/||T2|| : 5.2953
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 | | 0.805443 |
| 3 1 | 2 4 | 47 | | -0.481116 |
| 3 1 | 3 4 | 48 | | 0.217915 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.046106 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037766 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045930 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.038519 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | -0.038380 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.042293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037113
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200097 5.444922
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200093 5.444805
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.086586597446512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2612 %
Double Excitation Contribution (+/-): 1.1156 % / 2.6232 %
||T1||/||T2|| : 5.0741
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 | 67 | | 0.873629 |
| 1 3 | 2 1 | 68 | | -0.358357 |
| 1 3 | 4 1 | 70 | | -0.215940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | (-) 9460 | -0.039757 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.056690 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.051166 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.046762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038672
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.347495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2612438148 7.1088058161
2 0.2625649708 7.1447563006
3 0.3435795023 9.3492738438
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.025435702334548
@@ 4 2 -107.024114546297781
@@ 4 3 -106.943100014799086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7970 %
Double Excitation Contribution : 10.2030 %
||T1||/||T2|| : 2.9667
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 | 40 | | 0.567156 |
| 2 3 | 2 1 | 41 | | -0.317540 |
| 3 2 | 1 1 | 25 | | 0.567156 |
| 3 2 | 2 1 | 26 | | -0.317540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.075257 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.068306 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.068306 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.075257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.189523
Printed all double excitations greater than 0.063884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9585 %
Double Excitation Contribution : 10.0415 %
||T1||/||T2|| : 2.9931
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 | 40 | | -0.569378 |
| 2 3 | 2 1 | 41 | | 0.315990 |
| 3 2 | 1 1 | 25 | | 0.569378 |
| 3 2 | 2 1 | 26 | | -0.315991 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.074958 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.068574 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.068574 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.074958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.189693
Printed all double excitations greater than 0.063377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8762 %
Double Excitation Contribution : 10.1238 %
||T1||/||T2|| : 2.9795
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 | 40 | | 0.343089 |
| 2 3 | 2 1 | 41 | | 0.554983 |
| 3 2 | 1 1 | 25 | | 0.343121 |
| 3 2 | 2 1 | 26 | | 0.555034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.065108 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.065102 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.072206 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.072212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.189606
Printed all double excitations greater than 0.063636
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= 0.343580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261259 7.109206
2 0.262576 7.145062
3 0.343594 9.349681
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.943085063213772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8166 %
Double Excitation Contribution : 10.1834 %
||T1||/||T2|| : 2.9698
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 | 40 | | 0.567225 |
| 2 3 | 2 1 | 41 | | -0.317569 |
| 3 2 | 1 1 | 25 | | 0.567225 |
| 3 2 | 2 1 | 26 | | -0.317569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.075170 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.068210 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.068210 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.075170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.189543
Printed all double excitations greater than 0.063823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9790 %
Double Excitation Contribution : 10.0210 %
||T1||/||T2|| : 2.9965
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 | 40 | | -0.569419 |
| 2 3 | 2 1 | 41 | | 0.316065 |
| 3 2 | 1 1 | 25 | | 0.569419 |
| 3 2 | 2 1 | 26 | | -0.316065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.074866 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.068470 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.068470 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.074866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.189715
Printed all double excitations greater than 0.063312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8970 %
Double Excitation Contribution : 10.1030 %
||T1||/||T2|| : 2.9830
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 | 40 | | 0.343131 |
| 2 3 | 2 1 | 41 | | 0.555049 |
| 3 2 | 1 1 | 25 | | 0.343162 |
| 3 2 | 2 1 | 26 | | 0.555100 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.065021 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.065015 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.072127 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.072134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.189628
Printed all double excitations greater than 0.063571
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= 0.262576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261536 7.116761
2 0.262840 7.152249
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= 0.262840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261536 7.116747
2 0.262840 7.152236
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.023839685290696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1904 %
Double Excitation Contribution : 9.8096 %
||T1||/||T2|| : 3.0322
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 | 40 | | 0.568484 |
| 2 3 | 2 1 | 41 | | -0.318020 |
| 3 2 | 1 1 | 25 | | 0.568484 |
| 3 2 | 2 1 | 26 | | -0.318020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.073515 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.066362 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.066362 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.189937
Printed all double excitations greater than 0.062641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3635 %
Double Excitation Contribution : 9.6365 %
||T1||/||T2|| : 3.0622
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 | 40 | | -0.570622 |
| 2 3 | 2 1 | 41 | | 0.316633 |
| 3 2 | 1 1 | 25 | | 0.570622 |
| 3 2 | 2 1 | 26 | | -0.316633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.073157 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.066581 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.066581 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.073157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.190119
Printed all double excitations greater than 0.062085
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261540 7.116867
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.025139447749979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1947 %
Double Excitation Contribution : 9.8053 %
||T1||/||T2|| : 3.0329
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 | 40 | | 0.568499 |
| 2 3 | 2 1 | 41 | | -0.318026 |
| 3 2 | 1 1 | 25 | | 0.568499 |
| 3 2 | 2 1 | 26 | | -0.318026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.073490 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.066340 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.066340 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.189942
Printed all double excitations greater than 0.062627
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.346960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2598136252 7.0698883782
2 0.2624363683 7.1412568496
3 0.3432799101 9.3411215258
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.026865891904990
@@ 4 2 -107.024243148760078
@@ 4 3 -106.943399606980250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4578 %
Double Excitation Contribution (+/-): 0.9432 % / 2.5990 %
||T1||/||T2|| : 5.2183
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 | 40 | | 0.582540 |
| 2 3 | 2 1 | 41 | | -0.331442 |
| 3 2 | 1 1 | 25 | | 0.582540 |
| 3 2 | 2 1 | 26 | | -0.331442 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.038232 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.038232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3503 %
Double Excitation Contribution (+/-): 0.9770 % / 2.6727 %
||T1||/||T2|| : 5.1380
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 | 40 | | -0.589053 |
| 2 3 | 2 1 | 41 | | 0.326890 |
| 3 2 | 1 1 | 25 | | 0.589053 |
| 3 2 | 2 1 | 26 | | -0.326890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.039103 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.039103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.196316
Printed all double excitations greater than 0.038208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1044 %
Double Excitation Contribution (+/-): 1.2163 % / 2.6793 %
||T1||/||T2|| : 4.9669
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 | 40 | | 0.360777 |
| 2 3 | 2 1 | 41 | | 0.568736 |
| 3 2 | 1 1 | 25 | | 0.360895 |
| 3 2 | 2 1 | 26 | | 0.568929 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007948 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.008002 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007999 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007945 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014232 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014474 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024809 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011011 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016673 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010015 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.012687 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.013386 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.023420 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.025719 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.021690 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.024449 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.020597 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019187 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.028322 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032954 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.012323 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.014866 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015849 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.019210 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008102 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009140 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008965 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.015994 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.016567 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012792 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014100 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009067 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010366 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009458 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011501 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011008 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016668 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008529 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.031866 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.020590 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019180 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032943 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.014861 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.019203 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009143 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008968 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013525 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.031877 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014020 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022904 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022628 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008782 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011191 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013343 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013930 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.016166 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014659 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017922 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013521 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014016 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022620 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010011 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.021302 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020926 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036719 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008195 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.017997 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024535 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.016000 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.016573 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012796 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014105 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009070 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010369 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009461 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011505 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008532 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.021309 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020933 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036731 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008198 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.018003 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024543 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008779 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013338 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014227 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014469 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024801 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.012683 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.013381 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.023412 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.025710 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.021683 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.024441 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013925 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.016161 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014654 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017915 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022897 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.028312 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.012319 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011187 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015843 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196066
Printed all double excitations greater than 0.007895
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= 0.343280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259834 7.070445
2 0.262457 7.141815
3 0.343307 9.341870
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.943372112743603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4651 %
Double Excitation Contribution (+/-): 0.9410 % / 2.5938 %
||T1||/||T2|| : 5.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.582558 |
| 2 3 | 2 1 | 41 | | -0.331474 |
| 3 2 | 1 1 | 25 | | 0.582558 |
| 3 2 | 2 1 | 26 | | -0.331474 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.038186 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.038186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196433
Printed all double excitations greater than 0.037603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3577 %
Double Excitation Contribution (+/-): 0.9749 % / 2.6674 %
||T1||/||T2|| : 5.1435
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 | 40 | | -0.589090 |
| 2 3 | 2 1 | 41 | | 0.326888 |
| 3 2 | 1 1 | 25 | | 0.589090 |
| 3 2 | 2 1 | 26 | | -0.326888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.039056 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.039056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1133 %
Double Excitation Contribution (+/-): 1.2131 % / 2.6736 %
||T1||/||T2|| : 4.9728
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 | 40 | | 0.360821 |
| 2 3 | 2 1 | 41 | | 0.568750 |
| 3 2 | 1 1 | 25 | | 0.360940 |
| 3 2 | 2 1 | 26 | | 0.568944 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007947 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.008000 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007998 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007944 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.014198 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014446 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024777 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011004 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016669 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010013 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.012659 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.013359 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.023381 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.025681 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.021666 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.024426 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.020558 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019153 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.028279 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032911 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.012316 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.014859 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015844 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.019205 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008092 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009119 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008942 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.015964 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.016537 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012776 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014084 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009060 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010359 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009455 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011498 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.011001 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016663 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008526 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.031801 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.020551 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019147 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032899 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.014854 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.019199 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009121 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008945 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013491 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.031811 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013993 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022869 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022594 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008777 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011188 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013340 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013919 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.016155 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014655 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017917 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013486 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013988 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022587 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010010 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.021263 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020891 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036679 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008185 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.017989 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024531 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.015969 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.016542 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012781 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014089 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009063 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010362 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009458 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011501 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008529 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.021270 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020898 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036692 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008188 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.017995 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024539 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008775 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013336 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.014194 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014441 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024769 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.012655 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.013354 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.023373 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.025673 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.021659 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.024418 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013915 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.016150 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014650 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017911 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022862 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.028270 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.012311 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011184 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015839 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.007886
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= 0.262457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260038 7.075991
2 0.262712 7.148749
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= 0.262712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260041 7.076064
2 0.262714 7.148823
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.023965109261724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6198 %
Double Excitation Contribution (+/-): 0.8956 % / 2.4846 %
||T1||/||T2|| : 5.3464
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 | 40 | | 0.583001 |
| 2 3 | 2 1 | 41 | | -0.331594 |
| 3 2 | 1 1 | 25 | | 0.583001 |
| 3 2 | 2 1 | 26 | | -0.331594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037263 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5145 %
Double Excitation Contribution (+/-): 0.9273 % / 2.5582 %
||T1||/||T2|| : 5.2622
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 | 40 | | -0.589593 |
| 2 3 | 2 1 | 41 | | 0.327031 |
| 3 2 | 1 1 | 25 | | 0.589593 |
| 3 2 | 2 1 | 26 | | -0.327031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.038135 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.038135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037339
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260049 7.076296
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.026630431160072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6239 %
Double Excitation Contribution (+/-): 0.8944 % / 2.4817 %
||T1||/||T2|| : 5.3497
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 | 40 | | 0.583013 |
| 2 3 | 2 1 | 41 | | -0.331609 |
| 3 2 | 1 1 | 25 | | 0.583013 |
| 3 2 | 2 1 | 26 | | -0.331609 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037237 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036749
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9643675541
Total MP2 energy: -107.2786650451
Total CC2 energy: -107.2840793086
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1823234 | 4.96127 | 40015.351 | 91.00 |
| ^1A1 | 2 | 0.2275684 | 6.19245 | 49945.485 | 91.37 |
| ^1A1 | 3 | 0.2306894 | 6.27738 | 50630.474 | 90.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1809555 | 4.92405 | 39715.133 | 96.59 |
| ^3A1 | 2 | 0.2244551 | 6.10774 | 49262.210 | 96.93 |
| ^3A1 | 3 | 0.2270798 | 6.17915 | 49838.246 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1652101 | 4.49560 | 36259.432 | 90.72 |
| ^1B1 | 2 | 0.2449899 | 6.66651 | 53769.058 | 91.22 |
| ^1B1 | 3 | 0.2501934 | 6.80811 | 54911.115 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1648928 | 4.48696 | 36189.796 | 96.54 |
| ^3B1 | 2 | 0.2443658 | 6.64953 | 53632.099 | 96.76 |
| ^3B1 | 3 | 0.2475775 | 6.73693 | 54336.981 | 96.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1652101 | 4.49560 | 36259.432 | 90.72 |
| ^1B2 | 2 | 0.2449899 | 6.66651 | 53769.058 | 91.22 |
| ^1B2 | 3 | 0.2501934 | 6.80811 | 54911.115 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1648928 | 4.48696 | 36189.796 | 96.54 |
| ^3B2 | 2 | 0.2443658 | 6.64953 | 53632.099 | 96.76 |
| ^3B2 | 3 | 0.2475775 | 6.73693 | 54336.981 | 96.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2275680 | 6.19244 | 49945.392 | 90.86 |
| ^1A2 | 2 | 0.2288759 | 6.22803 | 50232.461 | 91.16 |
| ^1A2 | 3 | 0.3033138 | 8.25359 | 66569.688 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2270810 | 6.17919 | 49838.527 | 96.79 |
| ^3A2 | 2 | 0.2286545 | 6.22201 | 50183.866 | 96.65 |
| ^3A2 | 3 | 0.3032588 | 8.25209 | 66557.620 | 96.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.1017559544
2 ^1A1 -107.0565109343
3 ^1A1 -107.0533898925
1 ^3A1 -107.1031238475
2 ^3A1 -107.0596241618
3 ^3A1 -107.0569995470
1 ^1B1 -107.1188691767
2 ^1B1 -107.0390894517
3 ^1B1 -107.0338858590
1 ^3B1 -107.1191864650
2 ^3B1 -107.0397134828
3 ^3B1 -107.0365018047
1 ^1B2 -107.1188691767
2 ^1B2 -107.0390894517
3 ^1B2 -107.0338858590
1 ^3B2 -107.1191864650
2 ^3B2 -107.0397134828
3 ^3B2 -107.0365018047
1 ^1A2 -107.0565113565
2 ^1A2 -107.0552033722
3 ^1A2 -106.9807654888
1 ^3A2 -107.0569982685
2 ^3A2 -107.0554247894
3 ^3A2 -106.9808204733
Total SCF energy: -106.9643675541
Total RSTAR energy: -107.2840793086
Total CCSD energy: -107.2769774938
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2236721 | 6.08643 | 49090.359 | 95.03 |
| ^1A1 | 2 | 0.2647554 | 7.20436 | 58107.101 | 95.04 |
| ^1A1 | 3 | 0.2791232 | 7.59533 | 61260.465 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2189612 | 5.95824 | 48056.431 | 98.35 |
| ^3A1 | 2 | 0.2578110 | 7.01540 | 56582.983 | 98.46 |
| ^3A1 | 3 | 0.2623007 | 7.13756 | 57568.341 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2064010 | 5.61646 | 45299.787 | 94.92 |
| ^1B1 | 2 | 0.2817194 | 7.66597 | 61830.258 | 95.03 |
| ^1B1 | 3 | 0.2882636 | 7.84405 | 63266.545 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2041897 | 5.55628 | 44814.463 | 98.30 |
| ^3B1 | 2 | 0.2792970 | 7.60006 | 61298.599 | 98.38 |
| ^3B1 | 3 | 0.2839674 | 7.72715 | 62323.651 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2064010 | 5.61646 | 45299.787 | 94.92 |
| ^1B2 | 2 | 0.2817194 | 7.66597 | 61830.258 | 95.03 |
| ^1B2 | 3 | 0.2882636 | 7.84405 | 63266.545 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2041897 | 5.55628 | 44814.463 | 98.30 |
| ^3B2 | 2 | 0.2792970 | 7.60006 | 61298.599 | 98.38 |
| ^3B2 | 3 | 0.2839674 | 7.72715 | 62323.651 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2647554 | 7.20436 | 58107.087 | 94.86 |
| ^1A2 | 2 | 0.2659385 | 7.23655 | 58366.748 | 95.08 |
| ^1A2 | 3 | 0.3474947 | 9.45581 | 76266.281 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2623003 | 7.13755 | 57568.265 | 98.38 |
| ^3A2 | 2 | 0.2656015 | 7.22738 | 58292.792 | 98.32 |
| ^3A2 | 3 | 0.3469599 | 9.44126 | 76148.898 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0533053593
2 ^1A1 -107.0122220579
3 ^1A1 -106.9978542741
1 ^3A1 -107.0580162795
2 ^3A1 -107.0191664518
3 ^3A1 -107.0146768280
1 ^1B1 -107.0705764735
2 ^1B1 -106.9952581076
3 ^1B1 -106.9887139002
1 ^3B1 -107.0727877741
2 ^3B1 -106.9976805238
3 ^3B1 -106.9930100448
1 ^1B2 -107.0705764735
2 ^1B2 -106.9952581076
3 ^1B2 -106.9887139002
1 ^3B2 -107.0727877741
2 ^3B2 -106.9976805238
3 ^3B2 -106.9930100448
1 ^1A2 -107.0122221213
2 ^1A2 -107.0110390212
3 ^1A2 -106.9294827479
1 ^3A2 -107.0146771748
2 ^3A2 -107.0113759886
3 ^3A2 -106.9300175821
Total SCF energy: -106.9643675541
Total RSTAR energy: -107.2769774938
Total CC3 energy: -107.2866795171
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2180458 | 5.93333 | 47855.531 | 89.94 |
| ^1A1 | 2 | 0.2615366 | 7.11677 | 57400.650 | 90.66 |
| ^1A1 | 3 | 0.2709978 | 7.37422 | 59477.139 | 88.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2150563 | 5.85198 | 47199.403 | 96.28 |
| ^3A1 | 2 | 0.2564295 | 6.97780 | 56279.768 | 96.77 |
| ^3A1 | 3 | 0.2600491 | 7.07630 | 57074.190 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2013935 | 5.48020 | 44200.766 | 89.85 |
| ^1B1 | 2 | 0.2781425 | 7.56864 | 61045.214 | 90.41 |
| ^1B1 | 3 | 0.2856511 | 7.77296 | 62693.164 | 90.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2000929 | 5.44481 | 43915.319 | 96.26 |
| ^3B1 | 2 | 0.2766973 | 7.52932 | 60728.035 | 96.56 |
| ^3B1 | 3 | 0.2820542 | 7.67509 | 61903.743 | 96.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2013935 | 5.48020 | 44200.766 | 89.85 |
| ^1B2 | 2 | 0.2781425 | 7.56864 | 61045.214 | 90.41 |
| ^1B2 | 3 | 0.2856511 | 7.77296 | 62693.164 | 90.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2000929 | 5.44481 | 43915.319 | 96.26 |
| ^3B2 | 2 | 0.2766973 | 7.52932 | 60728.035 | 96.56 |
| ^3B2 | 3 | 0.2820542 | 7.67509 | 61903.743 | 96.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2615401 | 7.11687 | 57401.410 | 90.19 |
| ^1A2 | 2 | 0.2628398 | 7.15224 | 57686.675 | 90.36 |
| ^1A2 | 3 | 0.3435945 | 9.34968 | 75410.265 | 89.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2600491 | 7.07630 | 57074.177 | 96.62 |
| ^3A2 | 2 | 0.2627144 | 7.14882 | 57659.147 | 96.51 |
| ^3A2 | 3 | 0.3433074 | 9.34187 | 75347.265 | 96.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0686336729
2 ^1A1 -107.0251429105
3 ^1A1 -107.0156817280
1 ^3A1 -107.0716232095
2 ^3A1 -107.0302500222
3 ^3A1 -107.0266303721
1 ^1B1 -107.0852860078
2 ^1B1 -107.0085370556
3 ^1B1 -107.0010284403
1 ^3B1 -107.0865865974
2 ^3B1 -107.0099822260
3 ^3B1 -107.0046253064
1 ^1B2 -107.0852860078
2 ^1B2 -107.0085370556
3 ^1B2 -107.0010284403
1 ^3B2 -107.0865865974
2 ^3B2 -107.0099822260
3 ^3B2 -107.0046253064
1 ^1A2 -107.0251394477
2 ^1A2 -107.0238396853
3 ^1A2 -106.9430850632
1 ^3A2 -107.0266304312
2 ^3A2 -107.0239651093
3 ^3A2 -106.9433721127
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16673.723 1676.044
Date and time (Linux) : Wed Oct 9 17:24:10 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 37 minutes 56 seconds
Total wall time used in DALTON: 27 minutes 56 seconds
Date and time (Linux) : Wed Oct 9 17:24:10 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink