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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:53:39 2019
Host name : nazare070.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 3.300
*******************************************************************
*********** 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 0.88999975 Isotope 1
3 : 0.00000000 0.00000000 -2.41000025 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 -2.4100002545
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.625114 0.000000 1.000000 0.000000
IC 15.625114 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32344.02 MHz ( 1.078880 cm-1)
@ Nuclear repulsion energy : 8.181818181818 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 0.77999695 1.98255436 6.61308951
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 1.07 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383035 -2.487036 -1.599758 -0.727102 -0.183095
-0.109174
Huckel EWMO eigenvalues for symmetry : 2
-0.734714 -0.125286
Huckel EWMO eigenvalues for symmetry : 3
-0.734714 -0.125286
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:53:40 2019
Host name : nazare070.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 -106.868433617 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975416
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.945786113 9.58D-01 -7.74D-02 4 1 1 0
Virial theorem: -V/T = 2.017281
@ MULPOP Li 0.58; F -0.58;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.972373093 1.01D-01 -2.66D-02 4 1 1 0
Virial theorem: -V/T = 2.002860
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.973137675 2.17D-02 -7.65D-04 4 1 1 0
Virial theorem: -V/T = 2.001224
@ MULPOP Li 0.63; F -0.63;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.973192600 3.66D-03 -5.49D-05 4 1 1 0
Virial theorem: -V/T = 2.001402
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.973195626 7.05D-04 -3.03D-06 4 1 1 0
Virial theorem: -V/T = 2.001415
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.973195715 1.40D-04 -8.91D-08 4 1 1 0
Virial theorem: -V/T = 2.001415
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.973195718 3.49D-05 -2.73D-09 4 1 1 0
Virial theorem: -V/T = 2.001416
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.973195718 4.97D-06 -2.25D-10 4 1 1 0
Virial theorem: -V/T = 2.001416
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.973195718 1.05D-06 -6.59D-12 4 1 1 0
Virial theorem: -V/T = 2.001416
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 11 -106.973195718 3.33D-07 -2.42D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.973195718025 3.33D-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 -26.09832944 -2.46077220 -1.35505869 -0.47340964 -0.00996246
0.06277510 0.10078787 0.18042982 0.22365860 0.31591017
0.37016642 0.50505093 0.71148643 0.74310155 0.76860710
0.91829834 1.02737510 1.29888616 1.35932695 1.89173496
2.50025714 2.90538367 3.97575279 4.46994219
2 B1 -0.45411095 0.03562597 0.12337843 0.27139851 0.36461243
0.71320233 0.74498791 0.89165991 0.94423533 1.23511744
2.71578324 4.30528042 7.57483013 7.57773169 9.16836704
9.38472848
3 B2 -0.45411095 0.03562597 0.12337843 0.27139851 0.36461243
0.71320233 0.74498791 0.89165991 0.94423533 1.23511744
2.71578324 4.30528042 7.57483013 7.57773169 9.16836704
9.38472848
4 A2 0.22365860 0.71148643 0.76860710 2.50025714 7.57912946
9.08680033
E(LUMO) : -0.00996246 au (symmetry 1)
- E(HOMO) : -0.45411095 au (symmetry 2)
------------------------------------------
gap : 0.44414849 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.590 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.973195718025
@ Nuclear repulsion: 8.181818181818
@ Electronic energy: -115.155013899843
@ Final gradient norm: 0.000000332947
Date and time (Linux) : Wed Oct 9 16:53:40 2019
Host name : nazare070.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 0.9993 -0.0211 0.0031 0.0261 -0.0043 -0.0666
2 Li :s -0.0003 0.0030 0.1183 -0.4562 -0.3451 -0.3888 -0.8785
3 Li :s 0.0013 -0.0081 -0.0119 0.0544 0.4123 0.0019 -1.2840
4 Li :s 0.0001 -0.0002 -0.0582 0.2588 -0.9627 0.0158 2.8768
5 Li :pz 0.0035 -0.1006 0.1264 -0.4774 0.3104 -0.0680 0.3768
6 Li :pz -0.0018 0.0526 -0.0528 0.2569 -0.0022 0.9167 0.3914
7 Li :pz -0.0013 0.0389 -0.0500 0.1989 0.2573 -1.3135 -0.3672
8 Li :dxx -0.0001 0.0016 -0.0066 0.0191 -0.0202 0.0178 0.0695
9 Li :dyy -0.0001 0.0016 -0.0066 0.0191 -0.0202 0.0178 0.0695
10 Li :dzz 0.0006 -0.0078 0.0040 -0.0073 -0.0195 -0.0201 0.0743
11 Li :dxx -0.0001 -0.0001 -0.0053 0.0064 0.0613 -0.0739 -0.2084
12 Li :dyy -0.0001 -0.0001 -0.0053 0.0064 0.0613 -0.0739 -0.2084
13 Li :dzz 0.0001 0.0009 -0.0010 0.0372 0.0224 0.0914 -0.4363
14 Li :fxxz -0.0000 0.0025 -0.0028 0.0044 0.0028 -0.0307 -0.0032
15 Li :fyyz -0.0000 0.0025 -0.0028 0.0044 0.0028 -0.0307 -0.0032
16 Li :fzzz 0.0003 -0.0004 0.0008 0.0031 0.0003 -0.0256 -0.0200
17 F :s 0.9947 -0.0007 -0.0095 0.0034 0.0003 0.0002 -0.0013
18 F :s -0.0183 0.0099 0.9382 0.0713 0.0230 0.0577 -0.0343
19 F :s 0.0068 -0.0032 0.0005 -0.0020 -0.0012 0.0155 -0.0195
20 F :s -0.0023 0.0296 0.0240 0.0269 0.0202 -0.0663 0.1556
21 F :pz -0.0006 -0.0067 -0.0149 0.9075 -0.0360 -0.0044 -0.0335
22 F :pz -0.0002 -0.0015 -0.0139 -0.0062 0.0014 -0.0052 0.0254
23 F :pz 0.0013 -0.0102 0.0023 0.0517 -0.0088 -0.0165 -0.0216
27 F :dxx 0.0029 -0.0030 0.0002 0.0009 -0.0014 0.0107 -0.0135
28 F :dyy 0.0029 -0.0030 0.0002 0.0009 -0.0014 0.0107 -0.0135
29 F :dzz 0.0029 -0.0011 0.0035 -0.0089 -0.0003 0.0114 -0.0166
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0571 -0.0000 -0.0299 0.1442 0.1089 0.0000 0.0404
2 Li :s 0.7554 -0.0000 0.3170 -0.0681 -0.4091 0.0000 0.4458
3 Li :s 0.6066 0.0000 0.0133 0.5816 -0.2398 -0.0000 -0.5256
4 Li :s -1.5294 -0.0000 0.0211 -1.8193 -0.8152 -0.0000 0.0170
5 Li :pz -0.7112 -0.0000 -1.5112 2.1481 -3.1789 -0.0000 -1.1527
6 Li :pz 1.8482 0.0000 2.7589 -1.6882 3.0621 0.0000 0.2414
7 Li :pz -0.5430 0.0000 -0.0700 -0.6281 0.7941 0.0000 0.5691
8 Li :dxx -0.0646 0.1162 0.1249 -0.1420 -0.3032 -0.6185 -0.0904
9 Li :dyy -0.0646 -0.1162 0.1249 -0.1420 -0.3032 0.6185 -0.0904
10 Li :dzz -0.0525 -0.0000 -0.1614 -0.3851 -0.0522 -0.0000 -0.1280
11 Li :dxx 0.3625 -0.5784 -0.3507 0.4623 0.5798 0.4023 0.1030
12 Li :dyy 0.3625 0.5784 -0.3507 0.4623 0.5798 -0.4023 0.1030
13 Li :dzz -0.2100 0.0000 0.6213 0.9336 0.2231 -0.0000 -0.4611
14 Li :fxxz -0.0755 0.0261 -0.0791 0.1001 -0.1360 0.2678 0.4215
15 Li :fyyz -0.0755 -0.0261 -0.0791 0.1001 -0.1360 -0.2678 0.4215
16 Li :fzzz -0.0916 -0.0000 -0.1406 0.0796 -0.2401 -0.0000 -0.4086
17 F :s -0.0015 -0.0000 -0.0167 -0.0078 -0.0086 -0.0000 -0.0515
18 F :s -0.0760 -0.0000 -0.2387 -0.1460 0.0992 -0.0000 -0.1544
19 F :s -0.0229 -0.0000 0.1197 0.0609 -0.0391 -0.0000 -0.1073
20 F :s 0.2099 0.0000 -0.7646 -0.5010 0.7687 0.0000 2.1736
21 F :pz 0.1251 0.0000 -0.0761 0.0471 -0.2964 -0.0000 0.2395
22 F :pz 0.0194 0.0000 0.0879 -0.0073 0.1392 0.0000 0.1014
23 F :pz -0.0407 -0.0000 -0.2773 -0.0941 -0.4334 -0.0000 -0.5894
24 F :dxx -0.0024 -0.0005 0.0130 0.0072 -0.0024 0.0012 -0.0043
25 F :dyy -0.0024 0.0005 0.0130 0.0072 -0.0024 -0.0012 -0.0043
26 F :dzz -0.0014 0.0000 0.0113 0.0039 -0.0024 0.0000 -0.0051
27 F :dxx -0.0135 -0.0021 0.0889 0.0420 -0.0289 -0.0013 -0.0957
28 F :dyy -0.0135 0.0021 0.0889 0.0420 -0.0289 0.0013 -0.0957
29 F :dzz -0.0226 -0.0000 0.0921 0.0566 -0.0442 -0.0000 -0.0855
30 F :fxxz -0.0020 0.0002 -0.0064 0.0011 -0.0108 0.0004 -0.0072
31 F :fyyz -0.0020 -0.0002 -0.0064 0.0011 -0.0108 -0.0004 -0.0072
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1919 -0.3107 0.2985 0.2004 3.7134 -0.3048 -0.0000
2 Li :px 0.0434 0.4699 1.5560 0.5172 -4.0649 0.3079 0.0000
3 Li :px 0.0761 -1.0289 -1.2267 -0.3061 -0.6724 0.0762 -0.0000
4 Li :dxz -0.0152 -0.0236 0.0223 -0.2445 -0.1607 -1.1860 0.0000
5 Li :dxz -0.0431 0.1560 -0.3254 1.1949 0.1314 0.8314 0.0000
6 Li :fxxx 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 0.2041
7 Li :fxyy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 -0.6124
8 Li :fxzz -0.0085 -0.0121 -0.0552 -0.0504 0.1882 0.3704 -0.0000
9 F :px -0.9175 0.0703 -0.0952 -0.2833 -0.0664 0.0149 0.0000
10 F :px 0.0117 0.0049 0.0072 0.1664 -0.0036 -0.0171 -0.0000
11 F :px -0.0601 0.0007 -0.0118 -0.2403 -0.0312 -0.1211 -0.0000
13 F :dxz 0.0090 -0.0006 -0.0033 -0.0090 -0.0073 0.0295 0.0000
14 F :fxxx -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 0.0001
15 F :fxyy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 -0.0003
16 F :fxzz -0.0018 -0.0003 -0.0006 -0.0121 0.0010 0.0013 -0.0000
Orbital 8 9 10 11
1 Li :px -2.7340 5.1597 -0.4887 0.7132
2 Li :px 0.8335 -1.3487 -0.0016 -0.4544
3 Li :px 1.2200 -2.3671 0.2475 -0.2477
4 Li :dxz -0.8157 -0.3998 -0.3183 0.5448
5 Li :dxz 0.1909 0.0314 -0.4587 -0.0605
6 Li :fxxx 0.3003 -0.3381 0.0501 -0.0328
7 Li :fxyy 0.3003 -0.3381 0.0501 -0.0328
8 Li :fxzz -0.4748 -0.7242 -0.3973 0.3065
9 F :px 0.2629 0.1347 -0.2216 0.2169
10 F :px 0.0650 0.0116 -1.5168 -0.0978
11 F :px 0.4356 0.3387 2.1853 -0.7264
12 F :dxz 0.0149 0.0088 0.0066 -0.0057
13 F :dxz -0.0160 -0.0244 0.0457 1.0881
14 F :fxxx -0.0059 -0.0020 0.1033 0.0125
15 F :fxyy -0.0059 -0.0020 0.1033 0.0125
16 F :fxzz -0.0047 0.0001 0.1035 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1919 -0.3107 0.2985 0.2004 3.7134 -0.3048 0.0000
2 Li :py 0.0434 0.4699 1.5560 0.5172 -4.0649 0.3079 0.0000
3 Li :py 0.0761 -1.0289 -1.2267 -0.3061 -0.6724 0.0762 -0.0000
4 Li :dyz -0.0152 -0.0236 0.0223 -0.2445 -0.1607 -1.1860 0.0000
5 Li :dyz -0.0431 0.1560 -0.3254 1.1949 0.1314 0.8314 -0.0000
6 Li :fxxy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 -0.6124
7 Li :fyyy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 0.2041
8 Li :fyzz -0.0085 -0.0121 -0.0552 -0.0504 0.1882 0.3704 -0.0000
9 F :py -0.9175 0.0703 -0.0952 -0.2833 -0.0664 0.0149 0.0000
10 F :py 0.0117 0.0049 0.0072 0.1664 -0.0036 -0.0171 -0.0000
11 F :py -0.0601 0.0007 -0.0118 -0.2403 -0.0312 -0.1211 -0.0000
13 F :dyz 0.0090 -0.0006 -0.0033 -0.0090 -0.0073 0.0295 -0.0000
14 F :fxxy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 -0.0003
15 F :fyyy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 0.0001
16 F :fyzz -0.0018 -0.0003 -0.0006 -0.0121 0.0010 0.0013 -0.0000
Orbital 8 9 10 11
1 Li :py -2.7340 5.1597 -0.4887 0.7132
2 Li :py 0.8335 -1.3487 -0.0016 -0.4544
3 Li :py 1.2200 -2.3671 0.2475 -0.2477
4 Li :dyz -0.8157 -0.3998 -0.3183 0.5448
5 Li :dyz 0.1909 0.0314 -0.4587 -0.0605
6 Li :fxxy 0.3003 -0.3381 0.0501 -0.0328
7 Li :fyyy 0.3003 -0.3381 0.0501 -0.0328
8 Li :fyzz -0.4748 -0.7242 -0.3973 0.3065
9 F :py 0.2629 0.1347 -0.2216 0.2169
10 F :py 0.0650 0.0116 -1.5168 -0.0978
11 F :py 0.4356 0.3387 2.1853 -0.7264
12 F :dyz 0.0149 0.0088 0.0066 -0.0057
13 F :dyz -0.0160 -0.0244 0.0457 1.0881
14 F :fxxy -0.0059 -0.0020 0.1033 0.0125
15 F :fyyy -0.0059 -0.0020 0.1033 0.0125
16 F :fyzz -0.0047 0.0001 0.1035 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2323 -1.2371 0.7698 -0.0855 0.0300 0.0279
2 Li :dxy 1.1569 0.8046 -0.4404 -0.0048 -0.0155 0.0048
3 Li :fxyz -0.0522 0.5356 0.8397 -0.1943 0.0322 0.0676
4 F :dxy 0.0009 0.0023 0.0056 -0.0119 -0.0170 1.1622
5 F :dxy 0.0041 -0.0026 0.0179 1.0244 0.0025 -0.5923
6 F :fxyz -0.0005 0.0009 -0.0001 -0.0010 1.0006 0.0176
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:53:40 2019
Host name : nazare070.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 : -107.2868847950901880
Iter. 1: Coupled cluster CC2 energy : -107.2866638825764056
Iter. 2: Coupled cluster CC2 energy : -107.2904333623011155
Iter. 3: Coupled cluster CC2 energy : -107.2919895931623699
Iter. 4: Coupled cluster CC2 energy : -107.2919187710486426
Iter. 5: Coupled cluster CC2 energy : -107.2918844822043951
Iter. 6: Coupled cluster CC2 energy : -107.2919433559091118
Iter. 7: Coupled cluster CC2 energy : -107.2919525759970156
Iter. 8: Coupled cluster CC2 energy : -107.2919497128325190
Iter. 9: Coupled cluster CC2 energy : -107.2919497023994069
Iter. 10: Coupled cluster CC2 energy : -107.2919493895767005
Iter. 11: Coupled cluster CC2 energy : -107.2919492478550012
Iter. 12: Coupled cluster CC2 energy : -107.2919492478733474
CC2 energy converged to within 0.10D-07 is -107.291949247873
Final 2-norm of the CC vector function: 4.81325846D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9731957180
Total MP2 energy: -107.2868847951
Total CC2 energy: -107.2919492479
+--------------------------------------------+
! 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 0.1948406787 5.3018845685
2 0.2421603082 6.5895171880
3 0.2461915380 6.6992125286
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.097108569150194
@@ 1 2 -107.049788939628954
@@ 1 3 -107.045757709914497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3602 %
Double Excitation Contribution : 8.6398 %
||T1||/||T2|| : 3.2518
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 | | 0.878762 |
| 1 1 | 2 4 | 86 | | 0.302687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.077640 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.076807 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068388 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.059628 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.091588 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.062759 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.059628 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.091588 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.062759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.191165
Printed all double excitations greater than 0.058787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7314 %
Double Excitation Contribution : 8.2686 %
||T1||/||T2|| : 3.3308
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 | | -0.600221 |
| 2 2 | 2 1 | 114 | | 0.287958 |
| 3 3 | 1 1 | 128 | | 0.600221 |
| 3 3 | 2 1 | 129 | | -0.287958 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064473 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.076371 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.059472 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.059472 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064473 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.076371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4221 %
Double Excitation Contribution : 9.5779 %
||T1||/||T2|| : 3.0726
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 | | 0.613337 |
| 2 2 | 2 1 | 114 | | -0.260844 |
| 3 3 | 1 1 | 128 | | 0.613337 |
| 3 3 | 2 1 | 129 | | -0.260844 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064410 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076684 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.078563 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.065834 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.065834 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064410 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.076684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.190181
Printed all double excitations greater than 0.061897
--------------------------
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 0.1935855873 5.2677317949
2 0.2384709179 6.4891237687
3 0.2414053341 6.5689732967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.098363660523475
@@ 1 2 -107.053478330016858
@@ 1 3 -107.050543913768351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6574 %
Double Excitation Contribution (+/-): 1.2117 % / 2.1309 %
||T1||/||T2|| : 5.3775
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 | | 0.895308 |
| 1 1 | 2 4 | 86 | | 0.319387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.038272 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042782 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.046549 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042782 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.046549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1013 %
Double Excitation Contribution (+/-): 1.2039 % / 1.6949 %
||T1||/||T2|| : 5.7877
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 | | 0.603383 |
| 2 2 | 2 1 | 114 | | -0.307233 |
| 3 3 | 1 1 | 128 | | 0.603383 |
| 3 3 | 2 1 | 129 | | -0.307233 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9565 %
Double Excitation Contribution (+/-): 0.9121 % / 2.1314 %
||T1||/||T2|| : 5.6442
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 | | 0.612981 |
| 2 2 | 2 1 | 114 | | -0.299034 |
| 3 3 | 1 1 | 128 | | -0.612981 |
| 3 3 | 2 1 | 129 | | 0.299034 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034891
*******************************************************************************
--------------------------
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 0.1791175869 4.8740374767
2 0.2584752828 7.0334702302
3 0.2635352179 7.1711580679
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.112831660944963
@@ 2 2 -107.033473965031675
@@ 2 3 -107.028414029945836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1065 %
Double Excitation Contribution : 8.8935 %
||T1||/||T2|| : 3.2007
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 | | 0.875762 |
| 1 2 | 2 1 | 62 | | 0.306396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.064097 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.066501 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060299 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.091024 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.062630 |
| 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | -0.060750 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.066510 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071772 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104585 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.190899
Printed all double excitations greater than 0.059644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5643 %
Double Excitation Contribution : 8.4357 %
||T1||/||T2|| : 3.2946
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 | | 0.842926 |
| 2 1 | 2 4 | 47 | | -0.417138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.065599 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.090029 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.060965 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088199 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.060886 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.069811 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.069923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6416 %
Double Excitation Contribution : 8.3584 %
||T1||/||T2|| : 3.3112
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 | | -0.248609 |
| 1 2 | 2 1 | 62 | | 0.775317 |
| 1 2 | 3 1 | 63 | | -0.429023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.094696 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065804 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079874 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.058042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057822
*******************************************************************************
--------------------------
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 0.1787610235 4.8643348930
2 0.2576906197 7.0121184602
3 0.2609382275 7.1004903626
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.113188224344412
@@ 2 2 -107.034258628166100
@@ 2 3 -107.031011020408542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7067 %
Double Excitation Contribution (+/-): 1.0589 % / 2.2344 %
||T1||/||T2|| : 5.4189
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 | | 0.896825 |
| 1 2 | 2 1 | 62 | | 0.324393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042891 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046554 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052746 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.036503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8382 %
Double Excitation Contribution (+/-): 1.0545 % / 2.1073 %
||T1||/||T2|| : 5.5342
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 | | 0.852763 |
| 2 1 | 2 4 | 47 | | -0.430946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.039684 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044877 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040984 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8940 %
Double Excitation Contribution (+/-): 1.0073 % / 2.0986 %
||T1||/||T2|| : 5.5854
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 | | -0.265855 |
| 1 2 | 2 1 | 62 | | 0.773549 |
| 1 2 | 3 1 | 63 | | -0.438985 |
| 1 2 | 4 1 | 64 | | -0.197225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043664 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035247
*******************************************************************************
--------------------------
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 0.1791175869 4.8740374767
2 0.2584752828 7.0334702302
3 0.2635352179 7.1711580679
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.112831660944963
@@ 3 2 -107.033473965031675
@@ 3 3 -107.028414029945836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1065 %
Double Excitation Contribution : 8.8935 %
||T1||/||T2|| : 3.2007
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 | | 0.875762 |
| 1 3 | 2 1 | 68 | | 0.306396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.064097 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.066510 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071772 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104585 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071283 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.066501 |
| 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | -0.060750 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060299 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.091024 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.062630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.190899
Printed all double excitations greater than 0.059644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5643 %
Double Excitation Contribution : 8.4357 %
||T1||/||T2|| : 3.2946
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 | | 0.842926 |
| 3 1 | 2 4 | 47 | | -0.417138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.065599 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088199 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.060886 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.090029 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.060965 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.069811 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.069923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6416 %
Double Excitation Contribution : 8.3584 %
||T1||/||T2|| : 3.3112
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 | | -0.248609 |
| 1 3 | 2 1 | 68 | | 0.775317 |
| 1 3 | 3 1 | 69 | | -0.429023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079874 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.058042 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.094696 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057822
*******************************************************************************
--------------------------
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 0.1787610235 4.8643348930
2 0.2576906197 7.0121184602
3 0.2609382275 7.1004903626
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.113188224344427
@@ 3 2 -107.034258628166114
@@ 3 3 -107.031011020408542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7067 %
Double Excitation Contribution (+/-): 1.0589 % / 2.2344 %
||T1||/||T2|| : 5.4189
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 | | 0.896825 |
| 1 3 | 2 1 | 68 | | 0.324393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052746 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.036503 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046554 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8382 %
Double Excitation Contribution (+/-): 1.0545 % / 2.1073 %
||T1||/||T2|| : 5.5342
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 | | 0.852763 |
| 3 1 | 2 4 | 47 | | -0.430946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044526 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039684 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044877 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8940 %
Double Excitation Contribution (+/-): 1.0073 % / 2.0986 %
||T1||/||T2|| : 5.5854
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 | | -0.265855 |
| 1 3 | 2 1 | 68 | | 0.773549 |
| 1 3 | 3 1 | 69 | | -0.438985 |
| 1 3 | 4 1 | 70 | | -0.197225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039635 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035247
*******************************************************************************
--------------------------
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 0.2421598965 6.5895059830
2 0.2434632402 6.6249717703
3 0.3177752155 8.6471034824
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.049789351405920
@@ 4 2 -107.048486007665275
@@ 4 3 -106.974174032333877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2520 %
Double Excitation Contribution : 8.7480 %
||T1||/||T2|| : 3.2297
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 | | 0.598750 |
| 2 3 | 2 1 | 41 | | -0.287259 |
| 3 2 | 1 1 | 25 | | 0.598548 |
| 3 2 | 2 1 | 26 | | -0.287158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071724 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063739 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063759 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.191052
Printed all double excitations greater than 0.059154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5492 %
Double Excitation Contribution : 8.4508 %
||T1||/||T2|| : 3.2914
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 | | -0.601240 |
| 2 3 | 2 1 | 41 | | 0.284856 |
| 3 2 | 1 1 | 25 | | 0.601483 |
| 3 2 | 2 1 | 26 | | -0.284969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071429 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063882 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.063854 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.071398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0500 %
Double Excitation Contribution : 8.9500 %
||T1||/||T2|| : 3.1895
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 | | 0.297228 |
| 2 3 | 2 1 | 41 | | 0.588486 |
| 3 2 | 1 1 | 25 | | 0.297388 |
| 3 2 | 2 1 | 26 | | 0.588797 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.061679 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.061645 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.069428 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.069466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190840
Printed all double excitations greater than 0.059833
*******************************************************************************
--------------------------
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 0.2414071971 6.5690239910
2 0.2432143543 6.6181992391
3 0.3175539040 8.6410812896
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.050542050786760
@@ 4 2 -107.048734893614466
@@ 4 3 -106.974395343857196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9565 %
Double Excitation Contribution (+/-): 0.9120 % / 2.1314 %
||T1||/||T2|| : 5.6442
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 | | 0.613046 |
| 2 3 | 2 1 | 41 | | -0.299051 |
| 3 2 | 1 1 | 25 | | 0.612938 |
| 3 2 | 2 1 | 26 | | -0.298998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036130 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8188 %
Double Excitation Contribution (+/-): 0.9395 % / 2.2417 %
||T1||/||T2|| : 5.5168
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 | | -0.618138 |
| 2 3 | 2 1 | 41 | | 0.293019 |
| 3 2 | 1 1 | 25 | | 0.618315 |
| 3 2 | 2 1 | 26 | | -0.293099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036956 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5844 %
Double Excitation Contribution (+/-): 1.1007 % / 2.3150 %
||T1||/||T2|| : 5.3176
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 | | 0.311493 |
| 2 3 | 2 1 | 41 | | 0.602382 |
| 3 2 | 1 1 | 25 | | 0.311412 |
| 3 2 | 2 1 | 26 | | 0.602202 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012070 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013780 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020928 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008284 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014273 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.008905 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.011693 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.009226 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.010489 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.019217 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.021500 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.020446 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.022257 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019835 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018582 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.027575 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.031140 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009016 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013399 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014250 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.020285 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.021552 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011517 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.011893 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010389 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010853 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008261 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008855 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010901 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011737 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008285 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014275 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | -0.007589 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008610 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027350 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019844 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018587 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.031147 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009018 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014255 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.021559 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010604 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027339 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012019 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.018112 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018491 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011639 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012711 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.014707 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.015669 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007919 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.019434 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.020813 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010603 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012022 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018499 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.008907 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.011697 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.022116 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020834 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.035129 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.009988 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016225 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024518 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.011513 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.011889 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010386 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010850 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008260 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008854 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010899 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011735 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | -0.007586 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008607 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.022106 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020827 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.035121 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009985 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016219 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024510 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012713 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012069 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013782 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020937 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.009231 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010496 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.019222 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.021504 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.020452 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.022264 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.014712 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.015674 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007922 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.019441 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.020820 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.018119 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.027582 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013403 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011640 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.020292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.007393
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 : -107.2919492478733474
Iter. 1: Coupled cluster CCSD energy : -107.2801151420536883
Iter. 2: Coupled cluster CCSD energy : -107.2836708657847424
Iter. 3: Coupled cluster CCSD energy : -107.2859204670917137
Iter. 4: Coupled cluster CCSD energy : -107.2856999914145177
Iter. 5: Coupled cluster CCSD energy : -107.2855835762417342
Iter. 6: Coupled cluster CCSD energy : -107.2855562598012540
Iter. 7: Coupled cluster CCSD energy : -107.2855429771022671
Iter. 8: Coupled cluster CCSD energy : -107.2855348548183656
Iter. 9: Coupled cluster CCSD energy : -107.2855362572071130
Iter. 10: Coupled cluster CCSD energy : -107.2855363909262820
Iter. 11: Coupled cluster CCSD energy : -107.2855367146544268
Iter. 12: Coupled cluster CCSD energy : -107.2855367597826302
Iter. 13: Coupled cluster CCSD energy : -107.2855366958505954
Iter. 14: Coupled cluster CCSD energy : -107.2855366497420420
Iter. 15: Coupled cluster CCSD energy : -107.2855366421237449
CCSD energy converged to within 0.10D-07 is -107.285536642124
Final 2-norm of the CC vector function: 1.83408637D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9731957180
Total RSTAR energy: -107.2919492479
Total CCSD energy: -107.2855366421
+--------------------------------------------+
! 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 0.2359140575 6.4195480579
2 0.2772007970 7.5430173897
3 0.2924557181 7.9581249084
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.049622584671795
@@ 1 2 -107.008335845150924
@@ 1 3 -106.993080924068693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1464 %
Double Excitation Contribution : 4.8536 %
||T1||/||T2|| : 4.4275
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 | | 0.873956 |
| 1 1 | 2 4 | 86 | | 0.346109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.049508 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.059888 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | 4456 | 0.045025 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.063751 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.056265 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.049851 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.056265 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.049851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1050 %
Double Excitation Contribution : 4.8950 %
||T1||/||T2|| : 4.4078
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 | | -0.582402 |
| 2 2 | 2 1 | 114 | | 0.328015 |
| 3 3 | 1 1 | 128 | | 0.582402 |
| 3 3 | 2 1 | 129 | | -0.328015 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.053640 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.044991 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.053640 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.044991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9481 %
Double Excitation Contribution : 5.0519 %
||T1||/||T2|| : 4.3352
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 | | 0.621614 |
| 2 2 | 2 1 | 114 | | -0.273767 |
| 3 3 | 1 1 | 128 | | 0.621614 |
| 3 3 | 2 1 | 129 | | -0.273767 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.053085 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.047331 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.053085 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.047331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044953
--------------------------
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 0.2320074159 6.3132429335
2 0.2695917569 7.3359648759
3 0.2744755057 7.4688584410
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.053529226226843
@@ 1 2 -107.015944885259046
@@ 1 3 -107.011061136455467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3501 %
Double Excitation Contribution (+/-): 0.4773 % / 1.1726 %
||T1||/||T2|| : 7.7207
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 | | 0.869642 |
| 1 1 | 2 4 | 86 | | 0.362149 |
| 1 1 | 4 4 | 88 | | -0.227016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.028314 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.031622 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.028156 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.028156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5019 %
Double Excitation Contribution (+/-): 0.5292 % / 0.9688 %
||T1||/||T2|| : 8.1088
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 | | 0.567233 |
| 2 2 | 2 1 | 114 | | -0.344445 |
| 3 3 | 1 1 | 128 | | 0.567233 |
| 3 3 | 2 1 | 129 | | -0.344445 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005081 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006470 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005774 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009238 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005497 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.006320 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.004935 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.010466 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.011784 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006431 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007520 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012609 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014284 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008687 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009654 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009472 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011033 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005787 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006663 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005081 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.013072 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.015750 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007853 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009385 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.005081 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006470 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005774 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009238 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005497 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.006320 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.004935 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.010466 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.011784 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006431 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007520 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012609 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014284 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008687 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009654 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009472 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011033 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005787 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006663 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.005081 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.013072 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.015750 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.007853 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009385 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005977 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019797 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.005327 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013323 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005976 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021473 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009938 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008272 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012165 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006363 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.015428 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013399 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.018056 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.015699 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.005549 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008863 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010068 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013706 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016262 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.013399 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.011238 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.012003 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.007844 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006111 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006335 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007716 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009040 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.018056 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.015699 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.012003 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.007844 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009710 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.005549 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008863 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010068 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006111 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006335 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013706 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016262 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007716 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009040 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.005977 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.019797 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.005327 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013323 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.005976 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021473 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009938 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008272 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012165 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.006363 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006788 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007341 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007341 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006788 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007341 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.004896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4251 %
Double Excitation Contribution (+/-): 0.3767 % / 1.1982 %
||T1||/||T2|| : 7.9055
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 | | 0.583671 |
| 2 2 | 2 1 | 114 | | -0.339327 |
| 3 3 | 1 1 | 128 | | -0.583671 |
| 3 3 | 2 1 | 129 | | 0.339327 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005052 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006862 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005027 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005797 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009642 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005565 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.010368 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.012312 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.005930 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007620 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012563 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014903 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008126 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009778 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009532 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011471 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005458 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006697 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005271 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.013259 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016291 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007516 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009333 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.005052 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006862 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005027 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005797 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009642 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005565 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010368 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012312 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005930 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007620 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012563 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.014903 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008126 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009778 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009532 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.011471 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | 0.005458 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.006697 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.005271 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.013259 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.016291 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007516 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.009333 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006429 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020876 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.005590 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013830 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006217 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022222 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010205 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008289 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012090 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.005751 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.018224 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.015725 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.014303 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.021481 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.006641 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008685 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.011075 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013866 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017174 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.015725 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.012834 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006963 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013734 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.005533 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005464 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007187 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007301 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009331 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.014303 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021481 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006963 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.013734 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010529 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.006641 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.005533 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.008685 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.011075 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005464 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007187 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.013866 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017174 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007301 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009331 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006429 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.020876 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.005590 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013830 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.006217 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.022222 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010205 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008289 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012090 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005751 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007001 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007559 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007455 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007001 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007455 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.005020
*******************************************************************************
--------------------------
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 0.2183827442 5.9424967562
2 0.2950737103 8.0293641001
3 0.3001197787 8.1666746059
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.067153897962754
@@ 2 2 -106.990462931863846
@@ 2 3 -106.985416863470405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9812 %
Double Excitation Contribution : 5.0188 %
||T1||/||T2|| : 4.3503
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 | | 0.872748 |
| 1 2 | 2 1 | 62 | | 0.347817 |
| 1 2 | 4 1 | 64 | | -0.204892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.046984 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.056551 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.050120 |
| 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | -0.049062 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.071559 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1537 %
Double Excitation Contribution : 4.8463 %
||T1||/||T2|| : 4.4310
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 | | 0.814997 |
| 2 1 | 2 4 | 47 | | -0.476939 |
| 2 1 | 3 4 | 48 | | -0.205607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.058795 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.054615 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047482 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.052764 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046950 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.052826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1532 %
Double Excitation Contribution : 4.8468 %
||T1||/||T2|| : 4.4308
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 | | -0.292031 |
| 1 2 | 2 1 | 62 | | 0.735282 |
| 1 2 | 3 1 | 63 | | -0.481494 |
| 1 2 | 6 1 | 66 | | -0.202983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.061641 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058709 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.047166 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044031
*******************************************************************************
--------------------------
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 0.2161165735 5.8808311143
2 0.2926060383 7.9622153313
3 0.2959323937 8.0527300646
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.069420068672869
@@ 2 2 -106.992930603789745
@@ 2 3 -106.989604248444621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3298 %
Double Excitation Contribution (+/-): 0.4303 % / 1.2399 %
||T1||/||T2|| : 7.6728
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 | | 0.873867 |
| 1 2 | 2 1 | 62 | | 0.371302 |
| 1 2 | 4 1 | 64 | | -0.227292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.028464 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.035111 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.033043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.4166 % / 1.1813 %
||T1||/||T2|| : 7.8474
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 | | 0.798608 |
| 2 1 | 2 4 | 47 | | -0.486652 |
| 2 1 | 3 4 | 48 | | -0.220067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.028878 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025929 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025963 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.025574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.4056 % / 1.1923 %
||T1||/||T2|| : 7.8475
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 | | -0.318062 |
| 1 2 | 2 1 | 62 | | 0.705930 |
| 1 2 | 3 1 | 63 | | -0.481554 |
| 1 2 | 6 1 | 66 | | -0.231045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.027560 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
*******************************************************************************
--------------------------
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 0.2183827442 5.9424967562
2 0.2950737103 8.0293641001
3 0.3001197787 8.1666746059
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.067153897962754
@@ 3 2 -106.990462931863846
@@ 3 3 -106.985416863470405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9812 %
Double Excitation Contribution : 5.0188 %
||T1||/||T2|| : 4.3503
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 | | 0.872748 |
| 1 3 | 2 1 | 68 | | 0.347817 |
| 1 3 | 4 1 | 70 | | -0.204892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.071559 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066267 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.046984 |
| 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | -0.049062 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.056551 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.050120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1537 %
Double Excitation Contribution : 4.8463 %
||T1||/||T2|| : 4.4310
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 | | 0.814997 |
| 3 1 | 2 4 | 47 | | -0.476939 |
| 3 1 | 3 4 | 48 | | -0.205607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.058795 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.052764 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046950 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.054615 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047482 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.052826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1532 %
Double Excitation Contribution : 4.8468 %
||T1||/||T2|| : 4.4308
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 | | -0.292031 |
| 1 3 | 2 1 | 68 | | 0.735282 |
| 1 3 | 3 1 | 69 | | -0.481494 |
| 1 3 | 6 1 | 72 | | -0.202983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.047166 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044787 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.061641 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044031
*******************************************************************************
--------------------------
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 0.2161165735 5.8808311143
2 0.2926060383 7.9622153313
3 0.2959323937 8.0527300646
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.069420068672869
@@ 3 2 -106.992930603789745
@@ 3 3 -106.989604248444621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3298 %
Double Excitation Contribution (+/-): 0.4303 % / 1.2399 %
||T1||/||T2|| : 7.6728
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 | | 0.873867 |
| 1 3 | 2 1 | 68 | | 0.371302 |
| 1 3 | 4 1 | 70 | | -0.227292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.035111 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.033043 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.028464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.4166 % / 1.1813 %
||T1||/||T2|| : 7.8474
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 | | 0.798608 |
| 3 1 | 2 4 | 47 | | -0.486652 |
| 3 1 | 3 4 | 48 | | -0.220067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.028878 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025963 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025929 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.025574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.4056 % / 1.1923 %
||T1||/||T2|| : 7.8475
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 | | -0.318062 |
| 1 3 | 2 1 | 68 | | 0.705930 |
| 1 3 | 3 1 | 69 | | -0.481554 |
| 1 3 | 6 1 | 72 | | -0.231045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.027560 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
*******************************************************************************
--------------------------
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 0.2772001608 7.5430000785
2 0.2784214896 7.5762341260
3 0.3595184559 9.7829948350
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.008336481327376
@@ 4 2 -107.007115152518196
@@ 4 3 -106.926018186188045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9244 %
Double Excitation Contribution : 5.0756 %
||T1||/||T2|| : 4.3246
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 | | 0.581848 |
| 2 3 | 2 1 | 41 | | -0.327695 |
| 3 2 | 1 1 | 25 | | 0.581848 |
| 3 2 | 2 1 | 26 | | -0.327695 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047953 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1523 %
Double Excitation Contribution : 4.8477 %
||T1||/||T2|| : 4.4304
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 | | -0.583783 |
| 2 3 | 2 1 | 41 | | 0.326665 |
| 3 2 | 1 1 | 25 | | 0.583784 |
| 3 2 | 2 1 | 26 | | -0.326665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047112 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.044477 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.044477 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.047112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1037 %
Double Excitation Contribution : 4.8963 %
||T1||/||T2|| : 4.4072
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 | | 0.356869 |
| 2 3 | 2 1 | 41 | | 0.567709 |
| 3 2 | 1 1 | 25 | | 0.356954 |
| 3 2 | 2 1 | 26 | | 0.567845 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.046188 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.046199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044255
*******************************************************************************
--------------------------
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 0.2744757536 7.4688651888
2 0.2780439252 7.5659600760
3 0.3588033675 9.7635362894
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.011060888475527
@@ 4 2 -107.007492716919344
@@ 4 3 -106.926733274606008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4252 %
Double Excitation Contribution (+/-): 0.3768 % / 1.1981 %
||T1||/||T2|| : 7.9056
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 | | 0.583698 |
| 2 3 | 2 1 | 41 | | -0.339263 |
| 3 2 | 1 1 | 25 | | 0.583696 |
| 3 2 | 2 1 | 26 | | -0.339262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007001 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007001 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007455 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007559 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007559 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007455 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005053 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006863 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.005028 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005798 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009643 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010125 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.012226 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023430 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.006811 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014067 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006207 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022312 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005563 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005929 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007618 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008125 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009775 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005813 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006958 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010699 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005463 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006885 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007299 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009187 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.010369 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.012311 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012565 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014904 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009534 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011472 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005272 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.013260 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.016292 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014067 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006207 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022312 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005813 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010699 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006885 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009187 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005837 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005770 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008103 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009923 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014304 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018932 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.005423 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008686 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010839 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013867 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017085 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005457 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006694 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007514 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009328 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005837 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005770 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.005053 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006863 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008104 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009923 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018932 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.005423 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005563 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005281 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007018 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013229 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008586 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012224 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.010369 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.012311 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012565 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014904 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009534 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011472 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005272 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013260 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016292 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005281 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007018 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013229 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008586 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012224 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005028 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005798 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009643 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010839 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017085 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010125 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.012226 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.023430 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.006811 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.005929 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007618 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008125 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009775 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005457 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006694 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007514 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009328 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014304 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006958 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008686 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005463 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013867 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.005020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3560 %
Double Excitation Contribution (+/-): 0.3871 % / 1.2569 %
||T1||/||T2|| : 7.7349
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 | | -0.592856 |
| 2 3 | 2 1 | 41 | | 0.332436 |
| 3 2 | 1 1 | 25 | | 0.592859 |
| 3 2 | 2 1 | 26 | | -0.332439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007133 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007133 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007606 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007606 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007606 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007606 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005131 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006976 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005877 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009781 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012032 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013407 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024310 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007141 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014384 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006334 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022733 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005437 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005775 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007439 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007918 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009536 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005938 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007143 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010654 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005630 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006734 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007327 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008895 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010493 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012462 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012693 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.015068 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009643 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.011612 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.005328 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.013424 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.016501 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014384 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006334 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022733 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.005938 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010654 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006734 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008895 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.006356 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005325 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008380 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010227 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014969 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019361 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.005527 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009035 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010966 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014310 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017272 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005305 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006519 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007311 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009085 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.006356 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005325 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.005131 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006976 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.008380 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010227 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019361 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.005527 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005436 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007238 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.008018 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013555 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008535 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012046 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.010493 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.012463 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012693 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015068 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009643 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011612 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005328 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013424 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016501 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007238 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008018 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013555 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008535 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012046 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005877 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009781 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010966 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017272 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.012032 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.013407 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024310 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.007141 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.005775 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007439 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007918 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.009536 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.005305 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.006519 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.007310 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009085 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014969 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007143 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.009035 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005630 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.014310 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.005129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3339 %
Double Excitation Contribution (+/-): 0.4295 % / 1.2366 %
||T1||/||T2|| : 7.6824
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 | | 0.374666 |
| 2 3 | 2 1 | 41 | | 0.567857 |
| 3 2 | 1 1 | 25 | | 0.374713 |
| 3 2 | 2 1 | 26 | | 0.567933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006815 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006814 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007273 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007341 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007340 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007272 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006291 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006516 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.008801 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015521 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008725 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015116 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.005684 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009455 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.009902 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.012105 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012371 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.014988 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009804 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009019 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.014442 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.018372 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.005406 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008587 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010804 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013274 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016453 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005338 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006633 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007408 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007271 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008488 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006190 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007364 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008771 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010702 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008724 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015114 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006654 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013155 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009803 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009018 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.018370 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.005405 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010803 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016451 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013156 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.007390 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011656 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012521 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005325 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006487 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009759 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011759 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009271 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011232 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005533 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012964 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.016001 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.007389 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012519 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.005683 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009453 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011345 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011368 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.022742 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.006650 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013852 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.005999 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021519 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006634 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.007409 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007272 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008489 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006191 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007365 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008772 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010704 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006655 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011347 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011370 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.022745 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.006651 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013854 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006000 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021521 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006290 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006486 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011757 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006515 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.008800 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015519 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.009901 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.012103 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012370 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.014986 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009270 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011231 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005533 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012962 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.015998 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011655 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.014440 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005324 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008586 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009757 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013272 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.005163
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 : -107.2855366421237449
Iter. 1: Coupled cluster CC3 energy : -107.2954675006949969
Iter. 2: Coupled cluster CC3 energy : -107.2947642136269337
Iter. 3: Coupled cluster CC3 energy : -107.2949050365112242
Iter. 4: Coupled cluster CC3 energy : -107.2950029094977538
Iter. 5: Coupled cluster CC3 energy : -107.2950210549155514
Iter. 6: Coupled cluster CC3 energy : -107.2950105626180743
Iter. 7: Coupled cluster CC3 energy : -107.2950110986502779
Iter. 8: Coupled cluster CC3 energy : -107.2950123412643819
Iter. 9: Coupled cluster CC3 energy : -107.2950120098912379
Iter. 10: Coupled cluster CC3 energy : -107.2950121378742665
Iter. 11: Coupled cluster CC3 energy : -107.2950121650090551
Iter. 12: Coupled cluster CC3 energy : -107.2950121243267034
Iter. 13: Coupled cluster CC3 energy : -107.2950121252975748
CC3 energy converged to within 0.10D-07 is -107.295012125298
Final 2-norm of the CC vector function: 2.13233099D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9731957180
Total RSTAR energy: -107.2855366421
Total CC3 energy: -107.2950121253
+--------------------------------------------+
! 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= 0.292456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2303894840 6.2692167670
2 0.2748515277 7.4790905208
3 0.2856782051 7.7736993997
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.064622641301426
@@ 1 2 -107.020160597602555
@@ 1 3 -107.009333920184702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0228 %
Double Excitation Contribution : 9.9772 %
||T1||/||T2|| : 3.0038
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 | | 0.852019 |
| 1 1 | 2 4 | 86 | | 0.331370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.083449 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.084412 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068373 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064793 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.100064 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064793 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.100064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.189761
Printed all double excitations greater than 0.063173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0472 %
Double Excitation Contribution : 8.9528 %
||T1||/||T2|| : 3.1890
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 | | -0.567726 |
| 2 2 | 2 1 | 114 | | 0.325056 |
| 3 3 | 1 1 | 128 | | 0.567726 |
| 3 3 | 2 1 | 129 | | -0.325056 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065723 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.079780 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065723 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.079780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.190837
Printed all double excitations greater than 0.059842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1451 %
Double Excitation Contribution : 10.8549 %
||T1||/||T2|| : 2.8657
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 | | 0.593919 |
| 2 2 | 2 1 | 114 | | -0.284090 |
| 3 3 | 1 1 | 128 | | 0.593919 |
| 3 3 | 2 1 | 129 | | -0.284090 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067434 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.081331 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.080853 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.072139 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.072139 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067434 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.081331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.188833
Printed all double excitations greater than 0.065893
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= 0.285678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230421 6.270073
2 0.274866 7.479480
3 0.285719 7.774804
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.009293318074000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0587 %
Double Excitation Contribution : 9.9413 %
||T1||/||T2|| : 3.0098
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 | | 0.852201 |
| 1 1 | 2 4 | 86 | | 0.331416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.083246 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.084299 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068377 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064575 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.099812 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064575 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.099812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.189799
Printed all double excitations greater than 0.063060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0709 %
Double Excitation Contribution : 8.9291 %
||T1||/||T2|| : 3.1936
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 | | -0.567784 |
| 2 2 | 2 1 | 114 | | 0.325125 |
| 3 3 | 1 1 | 128 | | 0.567784 |
| 3 3 | 2 1 | 129 | | -0.325125 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065571 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.079648 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065571 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.079648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.190862
Printed all double excitations greater than 0.059763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1862 %
Double Excitation Contribution : 10.8138 %
||T1||/||T2|| : 2.8718
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 | | 0.594056 |
| 2 2 | 2 1 | 114 | | -0.284146 |
| 3 3 | 1 1 | 128 | | 0.594056 |
| 3 3 | 2 1 | 129 | | -0.284146 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067250 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.081176 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.080545 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.071960 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.071960 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067250 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.081176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.188877
Printed all double excitations greater than 0.065769
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= 0.274866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230473 6.271479
2 0.274889 7.480107
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.020123250994530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1148 %
Double Excitation Contribution : 9.8852 %
||T1||/||T2|| : 3.0193
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 | | 0.852481 |
| 1 1 | 2 4 | 86 | | 0.331513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.082930 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.084126 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068383 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064229 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.099416 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064229 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.099416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.189858
Printed all double excitations greater than 0.062882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1078 %
Double Excitation Contribution : 8.8922 %
||T1||/||T2|| : 3.2009
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 | | -0.567897 |
| 2 2 | 2 1 | 114 | | 0.325199 |
| 3 3 | 1 1 | 128 | | 0.567897 |
| 3 3 | 2 1 | 129 | | -0.325199 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065332 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.079444 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065332 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.079444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.190901
Printed all double excitations greater than 0.059640
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230683 6.277209
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230683 6.277205
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 -107.064329073979152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3323 %
Double Excitation Contribution : 9.6677 %
||T1||/||T2|| : 3.0568
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 | | 0.853338 |
| 1 1 | 2 4 | 86 | | 0.332298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.081692 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.083431 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068393 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062846 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.097838 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062846 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.097838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.190087
Printed all double excitations greater than 0.062186
--------------------------
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= 0.274476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2279632612 6.2031958864
2 0.2690947262 7.3224399835
3 0.2731075811 7.4316353206
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.067048864094303
@@ 1 2 -107.025917399098276
@@ 1 3 -107.021904544173253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2259 %
Double Excitation Contribution (+/-): 1.3543 % / 2.4198 %
||T1||/||T2|| : 5.0494
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 | | 0.866795 |
| 1 1 | 2 4 | 86 | | 0.351361 |
| 1 1 | 4 4 | 88 | | -0.217758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.040604 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.046154 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.050413 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.046154 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.050413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0077 %
Double Excitation Contribution (+/-): 1.3086 % / 1.6837 %
||T1||/||T2|| : 5.6938
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 | | 0.565782 |
| 2 2 | 2 1 | 114 | | -0.344132 |
| 3 3 | 1 1 | 128 | | 0.565782 |
| 3 3 | 2 1 | 129 | | -0.344132 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8568 %
Double Excitation Contribution (+/-): 0.8026 % / 2.3406 %
||T1||/||T2|| : 5.5511
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 | | 0.578745 |
| 2 2 | 2 1 | 114 | | -0.338988 |
| 3 3 | 1 1 | 128 | | -0.578745 |
| 3 3 | 2 1 | 129 | | 0.338988 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037504 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.035991 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.035991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035458
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= 0.273108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227969 6.203364
2 0.269081 7.322068
3 0.273094 7.431259
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.021918371137588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2289 %
Double Excitation Contribution (+/-): 1.3530 % / 2.4181 %
||T1||/||T2|| : 5.0515
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 | | 0.866816 |
| 1 1 | 2 4 | 86 | | 0.351348 |
| 1 1 | 4 4 | 88 | | -0.217778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.040590 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.046130 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.050389 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.046130 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.050389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196193
Printed all double excitations greater than 0.038839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0077 %
Double Excitation Contribution (+/-): 1.3086 % / 1.6837 %
||T1||/||T2|| : 5.6938
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 | | 0.565782 |
| 2 2 | 2 1 | 114 | | -0.344132 |
| 3 3 | 1 1 | 128 | | 0.565782 |
| 3 3 | 2 1 | 129 | | -0.344132 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8568 %
Double Excitation Contribution (+/-): 0.8026 % / 2.3406 %
||T1||/||T2|| : 5.5511
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 | | 0.578745 |
| 2 2 | 2 1 | 114 | | -0.338988 |
| 3 3 | 1 1 | 128 | | -0.578745 |
| 3 3 | 2 1 | 129 | | 0.338988 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037504 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.035991 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.035991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035458
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= 0.269081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227993 6.204003
2 0.269106 7.322748
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.025906061974510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2382 %
Double Excitation Contribution (+/-): 1.3491 % / 2.4128 %
||T1||/||T2|| : 5.0579
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 | | 0.866864 |
| 1 1 | 2 4 | 86 | | 0.351347 |
| 1 1 | 4 4 | 88 | | -0.217782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.040555 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.046055 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.050313 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.046055 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.050313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0148 %
Double Excitation Contribution (+/-): 1.3048 % / 1.6804 %
||T1||/||T2|| : 5.7007
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 | | 0.565819 |
| 2 2 | 2 1 | 114 | | -0.344126 |
| 3 3 | 1 1 | 128 | | 0.565819 |
| 3 3 | 2 1 | 129 | | -0.344126 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034556
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228126 6.207613
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228127 6.207654
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 -107.066885014021182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3290 %
Double Excitation Contribution (+/-): 1.3071 % / 2.3640 %
||T1||/||T2|| : 5.1225
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 | | 0.867072 |
| 1 1 | 2 4 | 86 | | 0.351751 |
| 1 1 | 4 4 | 88 | | -0.218250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.040229 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.045261 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.049566 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.045261 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.049566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038320
*******************************************************************************
--------------------------
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= 0.300120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2139456035 5.8217560164
2 0.2918193918 7.9408095902
3 0.2982495652 8.1157835095
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.081066521813682
@@ 2 2 -107.003192733497855
@@ 2 3 -106.996762560082459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9163 %
Double Excitation Contribution : 10.0837 %
||T1||/||T2|| : 2.9861
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 | | 0.849336 |
| 1 2 | 2 1 | 62 | | 0.334994 |
| 1 2 | 4 1 | 64 | | -0.198878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.069961 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.071549 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065514 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.099618 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070815 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.111807 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.189648
Printed all double excitations greater than 0.063510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7521 %
Double Excitation Contribution : 9.2479 %
||T1||/||T2|| : 3.1326
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 | | 0.793867 |
| 2 1 | 2 4 | 47 | | -0.471761 |
| 2 1 | 3 4 | 48 | | -0.196931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063077 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.091274 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089873 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.067929 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.072679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190528
Printed all double excitations greater than 0.060821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8054 %
Double Excitation Contribution : 9.1946 %
||T1||/||T2|| : 3.1426
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 | | -0.275139 |
| 1 2 | 2 1 | 62 | | 0.720321 |
| 1 2 | 3 1 | 63 | | -0.471327 |
| 1 2 | 4 1 | 64 | | -0.191070 |
| 1 2 | 6 1 | 66 | | -0.196247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092599 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063949 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190584
Printed all double excitations greater than 0.060645
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= 0.298250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213956 5.822035
2 0.291827 7.941016
3 0.298255 8.115941
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.996756783860576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9255 %
Double Excitation Contribution : 10.0745 %
||T1||/||T2|| : 2.9876
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 | | 0.849376 |
| 1 2 | 2 1 | 62 | | 0.335029 |
| 1 2 | 4 1 | 64 | | -0.198883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.069912 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.071517 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065462 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.099559 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070766 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.111748 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.189658
Printed all double excitations greater than 0.063481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7596 %
Double Excitation Contribution : 9.2404 %
||T1||/||T2|| : 3.1340
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 | | 0.793903 |
| 2 1 | 2 4 | 47 | | -0.471779 |
| 2 1 | 3 4 | 48 | | -0.196925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063069 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.091223 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089823 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.067888 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.072654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190536
Printed all double excitations greater than 0.060796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8128 %
Double Excitation Contribution : 9.1872 %
||T1||/||T2|| : 3.1440
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 | | -0.275181 |
| 1 2 | 2 1 | 62 | | 0.720348 |
| 1 2 | 3 1 | 63 | | -0.471339 |
| 1 2 | 4 1 | 64 | | -0.191072 |
| 1 2 | 6 1 | 66 | | -0.196240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092553 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063943 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190591
Printed all double excitations greater than 0.060621
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= 0.291827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213977 5.822623
2 0.291842 7.941414
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.003170519519230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9573 %
Double Excitation Contribution : 10.0427 %
||T1||/||T2|| : 2.9929
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 | | 0.849531 |
| 1 2 | 2 1 | 62 | | 0.335083 |
| 1 2 | 4 1 | 64 | | -0.198908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.069722 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.071410 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065250 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.099321 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070594 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.111541 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.189692
Printed all double excitations greater than 0.063380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7852 %
Double Excitation Contribution : 9.2148 %
||T1||/||T2|| : 3.1388
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 | | 0.794020 |
| 2 1 | 2 4 | 47 | | -0.471843 |
| 2 1 | 3 4 | 48 | | -0.196945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063073 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.091033 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089628 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.067754 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.072573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190563
Printed all double excitations greater than 0.060712
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214265 5.830459
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214265 5.830449
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.080747061273939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3105 %
Double Excitation Contribution : 9.6895 %
||T1||/||T2|| : 3.0529
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 | | 0.851101 |
| 1 2 | 2 1 | 62 | | 0.336012 |
| 1 2 | 4 1 | 64 | | -0.199496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.067645 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.070175 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062908 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.096673 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068658 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.109236 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.190064
Printed all double excitations greater than 0.062256
*******************************************************************************
--------------------------
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= 0.295932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126346375 5.7860828161
2 0.2902527738 7.8981797447
3 0.2947146561 8.0195937387
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.082377487842606
@@ 2 2 -107.004759351542305
@@ 2 3 -107.000297469223455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3016 %
Double Excitation Contribution (+/-): 1.0993 % / 2.5991 %
||T1||/||T2|| : 5.1028
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 | | 0.868937 |
| 1 2 | 2 1 | 62 | | 0.359331 |
| 1 2 | 4 1 | 64 | | -0.219549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.046458 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.050868 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.056324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution (+/-): 1.0075 % / 2.3368 %
||T1||/||T2|| : 5.3760
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 | | 0.802017 |
| 2 1 | 2 4 | 47 | | -0.490239 |
| 2 1 | 3 4 | 48 | | -0.213643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.037233 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045106 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.041334 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6808 %
Double Excitation Contribution (+/-): 0.9852 % / 2.3340 %
||T1||/||T2|| : 5.3970
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 | | -0.301874 |
| 1 2 | 2 1 | 62 | | 0.712242 |
| 1 2 | 3 1 | 63 | | -0.481058 |
| 1 2 | 4 1 | 64 | | -0.209140 |
| 1 2 | 6 1 | 66 | | -0.227046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043147 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036437
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= 0.294715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212620 5.785693
2 0.290240 7.897830
3 0.294701 8.019234
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.000310704031250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3016 %
Double Excitation Contribution (+/-): 1.0993 % / 2.5991 %
||T1||/||T2|| : 5.1028
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 | | 0.868940 |
| 1 2 | 2 1 | 62 | | 0.359325 |
| 1 2 | 4 1 | 64 | | -0.219547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.046458 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.050869 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.056324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution (+/-): 1.0075 % / 2.3368 %
||T1||/||T2|| : 5.3760
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 | | 0.802016 |
| 2 1 | 2 4 | 47 | | -0.490239 |
| 2 1 | 3 4 | 48 | | -0.213643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.037233 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045106 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.041334 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6808 %
Double Excitation Contribution (+/-): 0.9852 % / 2.3340 %
||T1||/||T2|| : 5.3970
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 | | -0.301864 |
| 1 2 | 2 1 | 62 | | 0.712246 |
| 1 2 | 3 1 | 63 | | -0.481057 |
| 1 2 | 4 1 | 64 | | -0.209142 |
| 1 2 | 6 1 | 66 | | -0.227047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043147 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036437
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= 0.290240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212653 5.786592
2 0.290274 7.898750
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.004738396475346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3137 %
Double Excitation Contribution (+/-): 1.0951 % / 2.5911 %
||T1||/||T2|| : 5.1115
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 | | 0.868990 |
| 1 2 | 2 1 | 62 | | 0.359362 |
| 1 2 | 4 1 | 64 | | -0.219550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.046345 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.050760 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.056228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6650 %
Double Excitation Contribution (+/-): 1.0043 % / 2.3307 %
||T1||/||T2|| : 5.3838
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 | | 0.802080 |
| 2 1 | 2 4 | 47 | | -0.490244 |
| 2 1 | 3 4 | 48 | | -0.213615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.037155 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045026 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.041253 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212894 5.793152
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212897 5.793224
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.082115067991140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4668 %
Double Excitation Contribution (+/-): 1.0412 % / 2.4920 %
||T1||/||T2|| : 5.2252
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 | | 0.869419 |
| 1 2 | 2 1 | 62 | | 0.360078 |
| 1 2 | 4 1 | 64 | | -0.220150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.044863 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.049373 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.054979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196435
Printed all double excitations greater than 0.037594
*******************************************************************************
--------------------------
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= 0.300120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2139456035 5.8217560164
2 0.2918193918 7.9408095902
3 0.2982495652 8.1157835095
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.081066521813668
@@ 3 2 -107.003192733497855
@@ 3 3 -106.996762560082459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9163 %
Double Excitation Contribution : 10.0837 %
||T1||/||T2|| : 2.9861
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 | | 0.849336 |
| 1 3 | 2 1 | 68 | | 0.334994 |
| 1 3 | 4 1 | 70 | | -0.198878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.069961 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070815 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.111807 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071962 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.071549 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065514 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.099618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.189648
Printed all double excitations greater than 0.063510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7521 %
Double Excitation Contribution : 9.2479 %
||T1||/||T2|| : 3.1326
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 | | 0.793867 |
| 3 1 | 2 4 | 47 | | -0.471761 |
| 3 1 | 3 4 | 48 | | -0.196931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063077 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089873 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.091274 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.067929 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.072679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190528
Printed all double excitations greater than 0.060821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8054 %
Double Excitation Contribution : 9.1946 %
||T1||/||T2|| : 3.1426
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 | | -0.275139 |
| 1 3 | 2 1 | 68 | | 0.720321 |
| 1 3 | 3 1 | 69 | | -0.471327 |
| 1 3 | 4 1 | 70 | | -0.191070 |
| 1 3 | 6 1 | 72 | | -0.196247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079372 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092599 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190584
Printed all double excitations greater than 0.060645
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= 0.298250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213956 5.822035
2 0.291827 7.941016
3 0.298255 8.115941
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.996756783860576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9255 %
Double Excitation Contribution : 10.0745 %
||T1||/||T2|| : 2.9876
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 | | 0.849376 |
| 1 3 | 2 1 | 68 | | 0.335029 |
| 1 3 | 4 1 | 70 | | -0.198883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.069912 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070766 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.111748 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071952 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.071517 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065462 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.099559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.189658
Printed all double excitations greater than 0.063481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7596 %
Double Excitation Contribution : 9.2404 %
||T1||/||T2|| : 3.1340
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 | | 0.793903 |
| 3 1 | 2 4 | 47 | | -0.471779 |
| 3 1 | 3 4 | 48 | | -0.196925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063069 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089823 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.091223 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.067888 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.072654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190536
Printed all double excitations greater than 0.060796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8128 %
Double Excitation Contribution : 9.1872 %
||T1||/||T2|| : 3.1440
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 | | -0.275181 |
| 1 3 | 2 1 | 68 | | 0.720348 |
| 1 3 | 3 1 | 69 | | -0.471339 |
| 1 3 | 4 1 | 70 | | -0.191072 |
| 1 3 | 6 1 | 72 | | -0.196240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079329 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092553 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.190591
Printed all double excitations greater than 0.060621
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= 0.291827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213977 5.822623
2 0.291842 7.941414
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.003170519519230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9573 %
Double Excitation Contribution : 10.0427 %
||T1||/||T2|| : 2.9929
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 | | 0.849531 |
| 1 3 | 2 1 | 68 | | 0.335083 |
| 1 3 | 4 1 | 70 | | -0.198908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.069722 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070594 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.111541 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071956 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.071410 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065250 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.099321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.189692
Printed all double excitations greater than 0.063380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7852 %
Double Excitation Contribution : 9.2148 %
||T1||/||T2|| : 3.1388
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 | | 0.794020 |
| 3 1 | 2 4 | 47 | | -0.471843 |
| 3 1 | 3 4 | 48 | | -0.196945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063073 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089628 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.091033 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.067754 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.072573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190563
Printed all double excitations greater than 0.060712
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214265 5.830459
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214265 5.830449
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.080747061273954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3105 %
Double Excitation Contribution : 9.6895 %
||T1||/||T2|| : 3.0529
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 | | 0.851101 |
| 1 3 | 2 1 | 68 | | 0.336012 |
| 1 3 | 4 1 | 70 | | -0.199496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.067645 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068658 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.109236 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071897 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.070175 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062908 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.096673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.190064
Printed all double excitations greater than 0.062256
*******************************************************************************
--------------------------
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= 0.295932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126346375 5.7860828161
2 0.2902527738 7.8981797447
3 0.2947146561 8.0195937387
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.082377487842606
@@ 3 2 -107.004759351542305
@@ 3 3 -107.000297469223455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3016 %
Double Excitation Contribution (+/-): 1.0993 % / 2.5991 %
||T1||/||T2|| : 5.1028
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 | | 0.868937 |
| 1 3 | 2 1 | 68 | | 0.359331 |
| 1 3 | 4 1 | 70 | | -0.219549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.056324 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.050868 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.046458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution (+/-): 1.0075 % / 2.3368 %
||T1||/||T2|| : 5.3760
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 | | 0.802017 |
| 3 1 | 2 4 | 47 | | -0.490239 |
| 3 1 | 3 4 | 48 | | -0.213643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045267 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.037233 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045106 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.041334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6808 %
Double Excitation Contribution (+/-): 0.9852 % / 2.3340 %
||T1||/||T2|| : 5.3970
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 | | -0.301874 |
| 1 3 | 2 1 | 68 | | 0.712242 |
| 1 3 | 3 1 | 69 | | -0.481058 |
| 1 3 | 4 1 | 70 | | -0.209140 |
| 1 3 | 6 1 | 72 | | -0.227046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039380 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036437
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= 0.294715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212620 5.785693
2 0.290240 7.897830
3 0.294701 8.019234
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.000310704031250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3016 %
Double Excitation Contribution (+/-): 1.0993 % / 2.5991 %
||T1||/||T2|| : 5.1028
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 | | 0.868940 |
| 1 3 | 2 1 | 68 | | 0.359325 |
| 1 3 | 4 1 | 70 | | -0.219547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.056324 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.050869 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.046458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution (+/-): 1.0075 % / 2.3368 %
||T1||/||T2|| : 5.3760
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 | | 0.802016 |
| 3 1 | 2 4 | 47 | | -0.490239 |
| 3 1 | 3 4 | 48 | | -0.213643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045267 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.037233 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045106 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.041334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6808 %
Double Excitation Contribution (+/-): 0.9852 % / 2.3340 %
||T1||/||T2|| : 5.3970
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 | | -0.301864 |
| 1 3 | 2 1 | 68 | | 0.712246 |
| 1 3 | 3 1 | 69 | | -0.481057 |
| 1 3 | 4 1 | 70 | | -0.209142 |
| 1 3 | 6 1 | 72 | | -0.227047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039380 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036437
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= 0.290240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212653 5.786592
2 0.290274 7.898750
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.004738396475346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3137 %
Double Excitation Contribution (+/-): 1.0951 % / 2.5911 %
||T1||/||T2|| : 5.1115
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 | | 0.868990 |
| 1 3 | 2 1 | 68 | | 0.359362 |
| 1 3 | 4 1 | 70 | | -0.219550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.056228 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.050760 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.046345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6650 %
Double Excitation Contribution (+/-): 1.0043 % / 2.3307 %
||T1||/||T2|| : 5.3838
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 | | 0.802080 |
| 3 1 | 2 4 | 47 | | -0.490244 |
| 3 1 | 3 4 | 48 | | -0.213615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045185 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.037155 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045026 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.041253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212894 5.793152
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212897 5.793224
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.082115067991140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4668 %
Double Excitation Contribution (+/-): 1.0412 % / 2.4920 %
||T1||/||T2|| : 5.2252
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 | | 0.869419 |
| 1 3 | 2 1 | 68 | | 0.360078 |
| 1 3 | 4 1 | 70 | | -0.220150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.054979 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.049373 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.044863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196435
Printed all double excitations greater than 0.037594
*******************************************************************************
--------------------------
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= 0.359518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746898841 7.4746919736
2 0.2760348526 7.5112904284
3 0.3565699074 9.7027607478
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.020322241244443
@@ 4 2 -107.018977272735981
@@ 4 3 -106.938442217905262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3308 %
Double Excitation Contribution : 9.6692 %
||T1||/||T2|| : 3.0565
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 | | 0.565350 |
| 2 3 | 2 1 | 41 | | -0.324027 |
| 3 2 | 1 1 | 25 | | 0.565350 |
| 3 2 | 2 1 | 26 | | -0.324027 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.073076 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.065995 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.065995 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.073076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.190085
Printed all double excitations greater than 0.062191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5086 %
Double Excitation Contribution : 9.4914 %
||T1||/||T2|| : 3.0880
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 | | -0.567621 |
| 2 3 | 2 1 | 41 | | 0.322430 |
| 3 2 | 1 1 | 25 | | 0.567622 |
| 3 2 | 2 1 | 26 | | -0.322431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.072759 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.066247 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.066247 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.190272
Printed all double excitations greater than 0.061616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3859 %
Double Excitation Contribution : 9.6141 %
||T1||/||T2|| : 3.0662
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 | | 0.349532 |
| 2 3 | 2 1 | 41 | | 0.551911 |
| 3 2 | 1 1 | 25 | | 0.349614 |
| 3 2 | 2 1 | 26 | | 0.552041 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.062582 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.062567 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.069810 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.069826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.190143
Printed all double excitations greater than 0.062013
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= 0.356570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274702 7.475008
2 0.276048 7.511649
3 0.356582 9.703091
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.938430066076251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3430 %
Double Excitation Contribution : 9.6570 %
||T1||/||T2|| : 3.0586
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 | | 0.565391 |
| 2 3 | 2 1 | 41 | | -0.324053 |
| 3 2 | 1 1 | 25 | | 0.565391 |
| 3 2 | 2 1 | 26 | | -0.324053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.073019 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.065938 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.065938 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.073019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.190098
Printed all double excitations greater than 0.062151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5212 %
Double Excitation Contribution : 9.4788 %
||T1||/||T2|| : 3.0903
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 | | -0.567666 |
| 2 3 | 2 1 | 41 | | 0.322450 |
| 3 2 | 1 1 | 25 | | 0.567667 |
| 3 2 | 2 1 | 26 | | -0.322451 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.072701 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.066186 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.066186 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.190285
Printed all double excitations greater than 0.061575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3992 %
Double Excitation Contribution : 9.6008 %
||T1||/||T2|| : 3.0685
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 | | 0.349565 |
| 2 3 | 2 1 | 41 | | 0.551950 |
| 3 2 | 1 1 | 25 | | 0.349647 |
| 3 2 | 2 1 | 26 | | 0.552080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.062531 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.062516 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.069758 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.069775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.190157
Printed all double excitations greater than 0.061970
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= 0.276048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274888 7.480094
2 0.276221 7.516355
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= 0.276221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274888 7.480090
2 0.276221 7.516351
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 -107.018791291086202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6605 %
Double Excitation Contribution : 9.3395 %
||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 3 | 1 1 | 40 | | 0.566461 |
| 2 3 | 2 1 | 41 | | -0.324445 |
| 3 2 | 1 1 | 25 | | 0.566461 |
| 3 2 | 2 1 | 26 | | -0.324445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071550 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064292 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.064292 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.190432
Printed all double excitations greater than 0.061121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8480 %
Double Excitation Contribution : 9.1520 %
||T1||/||T2|| : 3.1506
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 | | -0.568684 |
| 2 3 | 2 1 | 41 | | 0.322950 |
| 3 2 | 1 1 | 25 | | 0.568684 |
| 3 2 | 2 1 | 26 | | -0.322950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071188 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064505 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064505 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.071188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190628
Printed all double excitations greater than 0.060505
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274892 7.480189
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 -107.020120224532789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6646 %
Double Excitation Contribution : 9.3354 %
||T1||/||T2|| : 3.1164
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 | | 0.566475 |
| 2 3 | 2 1 | 41 | | -0.324453 |
| 3 2 | 1 1 | 25 | | 0.566475 |
| 3 2 | 2 1 | 26 | | -0.324453 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071526 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064271 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.064271 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.190436
Printed all double excitations greater than 0.061108
*******************************************************************************
--------------------------
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= 0.358803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2729690821 7.4278665703
2 0.2758763609 7.5069776522
3 0.3561181485 9.6904677620
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.022043043205429
@@ 4 2 -107.019135764349173
@@ 4 3 -106.938893976834791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7233 %
Double Excitation Contribution (+/-): 0.8398 % / 2.4369 %
||T1||/||T2|| : 5.4331
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 | | 0.578474 |
| 2 3 | 2 1 | 41 | | -0.338704 |
| 3 2 | 1 1 | 25 | | 0.578474 |
| 3 2 | 2 1 | 26 | | -0.338704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036959 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6104 %
Double Excitation Contribution (+/-): 0.8742 % / 2.5154 %
||T1||/||T2|| : 5.3388
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 | | -0.586249 |
| 2 3 | 2 1 | 41 | | 0.332912 |
| 3 2 | 1 1 | 25 | | 0.586248 |
| 3 2 | 2 1 | 26 | | -0.332911 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037904 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.196581
Printed all double excitations greater than 0.036821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3745 %
Double Excitation Contribution (+/-): 1.0968 % / 2.5287 %
||T1||/||T2|| : 5.1558
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 | | 0.368744 |
| 2 3 | 2 1 | 41 | | 0.563311 |
| 3 2 | 1 1 | 25 | | 0.368789 |
| 3 2 | 2 1 | 26 | | 0.563383 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007794 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007861 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007860 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007793 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013690 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015307 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024803 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010873 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016727 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010277 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010009 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.010689 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.019816 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.021906 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.019960 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.022564 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019207 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019359 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.027056 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.031493 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009820 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011753 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014237 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015312 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018574 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008245 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.014096 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.014579 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012340 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013547 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008844 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010042 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009908 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011960 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010871 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016725 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008298 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.030898 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019205 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019356 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.031489 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009819 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014235 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018571 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012904 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.030902 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014708 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022408 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022539 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009234 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008642 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011245 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013394 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.012915 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014963 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014679 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017885 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012903 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014706 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022537 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010276 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019923 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021332 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.035330 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010954 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.017263 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023756 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.014098 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.014581 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012341 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013548 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008845 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010044 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009909 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011961 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008299 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019926 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021335 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.035335 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010955 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.017265 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023759 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008640 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013393 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013688 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015306 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024800 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010008 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010688 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.019814 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.021903 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.019958 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.022561 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.012913 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014961 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014677 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017882 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.022406 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.027053 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011752 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009233 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011243 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015310 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.007616
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= 0.356118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272980 7.428167
2 0.275890 7.507341
3 0.356134 9.690899
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.938878146936389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7277 %
Double Excitation Contribution (+/-): 0.8386 % / 2.4338 %
||T1||/||T2|| : 5.4368
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 | | 0.578484 |
| 2 3 | 2 1 | 41 | | -0.338725 |
| 3 2 | 1 1 | 25 | | 0.578484 |
| 3 2 | 2 1 | 26 | | -0.338725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036931 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6151 %
Double Excitation Contribution (+/-): 0.8728 % / 2.5121 %
||T1||/||T2|| : 5.3425
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 | | -0.586253 |
| 2 3 | 2 1 | 41 | | 0.332940 |
| 3 2 | 1 1 | 25 | | 0.586253 |
| 3 2 | 2 1 | 26 | | -0.332940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037876 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196586
Printed all double excitations greater than 0.036796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3799 %
Double Excitation Contribution (+/-): 1.0949 % / 2.5252 %
||T1||/||T2|| : 5.1598
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 | | 0.368772 |
| 2 3 | 2 1 | 41 | | 0.563319 |
| 3 2 | 1 1 | 25 | | 0.368817 |
| 3 2 | 2 1 | 26 | | 0.563391 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007793 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007860 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007859 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007792 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013668 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015287 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024781 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010868 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016724 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010277 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.009995 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.010674 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.019793 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.021885 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.019945 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.022550 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019183 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019337 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.027029 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.031465 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009812 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011748 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014233 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015310 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018571 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008239 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.014078 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.014561 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012330 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013536 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008839 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010038 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009905 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011957 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010866 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016722 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008296 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.030856 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019181 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019334 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.031461 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009811 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014231 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018569 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012882 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.030860 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014689 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022385 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022517 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009228 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008639 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011242 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013393 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.012908 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014956 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014676 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017881 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012881 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014687 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022515 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010275 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019899 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021309 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.035307 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010946 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.017258 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023754 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.014079 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.014563 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012331 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013538 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008840 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010039 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009907 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011959 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008297 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019902 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021312 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.035311 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010947 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.017260 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023757 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008638 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013391 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013666 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015285 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024778 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.009993 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010673 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.019791 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.021882 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.019942 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.022547 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.012906 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014954 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014674 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017879 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.022382 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.027026 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011747 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009226 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011241 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015308 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.007611
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= 0.275890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273112 7.431755
2 0.276060 7.511987
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= 0.276060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273114 7.431802
2 0.276062 7.512034
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.018949939109902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8547 %
Double Excitation Contribution (+/-): 0.8033 % / 2.3421 %
||T1||/||T2|| : 5.5491
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 | | 0.578863 |
| 2 3 | 2 1 | 41 | | -0.338851 |
| 3 2 | 1 1 | 25 | | 0.578863 |
| 3 2 | 2 1 | 26 | | -0.338851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036128 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7441 %
Double Excitation Contribution (+/-): 0.8356 % / 2.4204 %
||T1||/||T2|| : 5.4510
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 | | -0.586628 |
| 2 3 | 2 1 | 41 | | 0.333131 |
| 3 2 | 1 1 | 25 | | 0.586628 |
| 3 2 | 2 1 | 26 | | -0.333131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037061 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036088
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273111 7.431736
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.021900856374714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8582 %
Double Excitation Contribution (+/-): 0.8023 % / 2.3395 %
||T1||/||T2|| : 5.5524
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 | | 0.578883 |
| 2 3 | 2 1 | 41 | | -0.338842 |
| 3 2 | 1 1 | 25 | | 0.578883 |
| 3 2 | 2 1 | 26 | | -0.338842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036095 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035450
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9731957180
Total MP2 energy: -107.2868847951
Total CC2 energy: -107.2919492479
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1948407 | 5.30188 | 42762.586 | 91.36 |
| ^1A1 | 2 | 0.2421603 | 6.58952 | 53148.044 | 91.73 |
| ^1A1 | 3 | 0.2461915 | 6.69921 | 54032.797 | 90.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1935856 | 5.26773 | 42487.125 | 96.66 |
| ^3A1 | 2 | 0.2384709 | 6.48912 | 52338.316 | 97.10 |
| ^3A1 | 3 | 0.2414053 | 6.56897 | 52982.346 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1791176 | 4.87404 | 39311.766 | 91.11 |
| ^1B1 | 2 | 0.2584753 | 7.03347 | 56728.767 | 91.56 |
| ^1B1 | 3 | 0.2635352 | 7.17116 | 57839.294 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1787610 | 4.86433 | 39233.509 | 96.71 |
| ^3B1 | 2 | 0.2576906 | 7.01212 | 56556.553 | 96.84 |
| ^3B1 | 3 | 0.2609382 | 7.10049 | 57269.321 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1791176 | 4.87404 | 39311.766 | 91.11 |
| ^1B2 | 2 | 0.2584753 | 7.03347 | 56728.767 | 91.56 |
| ^1B2 | 3 | 0.2635352 | 7.17116 | 57839.294 | 91.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1787610 | 4.86433 | 39233.509 | 96.71 |
| ^3B2 | 2 | 0.2576906 | 7.01212 | 56556.553 | 96.84 |
| ^3B2 | 3 | 0.2609382 | 7.10049 | 57269.321 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2421599 | 6.58951 | 53147.954 | 91.25 |
| ^1A2 | 2 | 0.2434632 | 6.62497 | 53434.004 | 91.55 |
| ^1A2 | 3 | 0.3177752 | 8.64710 | 69743.598 | 91.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2414072 | 6.56902 | 52982.755 | 96.96 |
| ^3A2 | 2 | 0.2432144 | 6.61820 | 53379.380 | 96.82 |
| ^3A2 | 3 | 0.3175539 | 8.64108 | 69695.025 | 96.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0971085692
2 ^1A1 -107.0497889396
3 ^1A1 -107.0457577099
1 ^3A1 -107.0983636605
2 ^3A1 -107.0534783300
3 ^3A1 -107.0505439138
1 ^1B1 -107.1128316609
2 ^1B1 -107.0334739650
3 ^1B1 -107.0284140299
1 ^3B1 -107.1131882243
2 ^3B1 -107.0342586282
3 ^3B1 -107.0310110204
1 ^1B2 -107.1128316609
2 ^1B2 -107.0334739650
3 ^1B2 -107.0284140299
1 ^3B2 -107.1131882243
2 ^3B2 -107.0342586282
3 ^3B2 -107.0310110204
1 ^1A2 -107.0497893514
2 ^1A2 -107.0484860077
3 ^1A2 -106.9741740323
1 ^3A2 -107.0505420508
2 ^3A2 -107.0487348936
3 ^3A2 -106.9743953439
Total SCF energy: -106.9731957180
Total RSTAR energy: -107.2919492479
Total CCSD energy: -107.2855366421
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2359141 | 6.41955 | 51777.150 | 95.15 |
| ^1A1 | 2 | 0.2772008 | 7.54302 | 60838.542 | 95.10 |
| ^1A1 | 3 | 0.2924557 | 7.95812 | 64186.610 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2320074 | 6.31324 | 50919.742 | 98.35 |
| ^3A1 | 2 | 0.2695918 | 7.33596 | 59168.551 | 98.50 |
| ^3A1 | 3 | 0.2744755 | 7.46886 | 60240.410 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2183827 | 5.94250 | 47929.472 | 94.98 |
| ^1B1 | 2 | 0.2950737 | 8.02936 | 64761.193 | 95.15 |
| ^1B1 | 3 | 0.3001198 | 8.16667 | 65868.677 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2161166 | 5.88083 | 47432.105 | 98.33 |
| ^3B1 | 2 | 0.2926060 | 7.96222 | 64219.602 | 98.40 |
| ^3B1 | 3 | 0.2959324 | 8.05273 | 64949.652 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2183827 | 5.94250 | 47929.472 | 94.98 |
| ^1B2 | 2 | 0.2950737 | 8.02936 | 64761.193 | 95.15 |
| ^1B2 | 3 | 0.3001198 | 8.16667 | 65868.677 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2161166 | 5.88083 | 47432.105 | 98.33 |
| ^3B2 | 2 | 0.2926060 | 7.96222 | 64219.602 | 98.40 |
| ^3B2 | 3 | 0.2959324 | 8.05273 | 64949.652 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2772002 | 7.54300 | 60838.403 | 94.92 |
| ^1A2 | 2 | 0.2784215 | 7.57623 | 61106.453 | 95.15 |
| ^1A2 | 3 | 0.3595185 | 9.78299 | 78905.180 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2744758 | 7.46887 | 60240.464 | 98.43 |
| ^3A2 | 2 | 0.2780439 | 7.56596 | 61023.587 | 98.36 |
| ^3A2 | 3 | 0.3588034 | 9.76354 | 78748.236 | 98.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0496225847
2 ^1A1 -107.0083358452
3 ^1A1 -106.9930809241
1 ^3A1 -107.0535292262
2 ^3A1 -107.0159448853
3 ^3A1 -107.0110611365
1 ^1B1 -107.0671538980
2 ^1B1 -106.9904629319
3 ^1B1 -106.9854168635
1 ^3B1 -107.0694200687
2 ^3B1 -106.9929306038
3 ^3B1 -106.9896042484
1 ^1B2 -107.0671538980
2 ^1B2 -106.9904629319
3 ^1B2 -106.9854168635
1 ^3B2 -107.0694200687
2 ^3B2 -106.9929306038
3 ^3B2 -106.9896042484
1 ^1A2 -107.0083364813
2 ^1A2 -107.0071151525
3 ^1A2 -106.9260181862
1 ^3A2 -107.0110608885
2 ^3A2 -107.0074927169
3 ^3A2 -106.9267332746
Total SCF energy: -106.9731957180
Total RSTAR energy: -107.2855366421
Total CC3 energy: -107.2950121253
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2306831 | 6.27721 | 50629.077 | 90.33 |
| ^1A1 | 2 | 0.2748889 | 7.48011 | 60331.134 | 91.11 |
| ^1A1 | 3 | 0.2857188 | 7.77480 | 62708.029 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2281271 | 6.20765 | 50068.113 | 96.33 |
| ^3A1 | 2 | 0.2691061 | 7.32275 | 59061.954 | 97.01 |
| ^3A1 | 3 | 0.2730938 | 7.43126 | 59937.150 | 96.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2142651 | 5.83045 | 47025.746 | 90.31 |
| ^1B1 | 2 | 0.2918416 | 7.94141 | 64051.828 | 90.79 |
| ^1B1 | 3 | 0.2982553 | 8.11594 | 65459.481 | 90.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2128971 | 5.79322 | 46725.503 | 96.47 |
| ^3B1 | 2 | 0.2902737 | 7.89875 | 63707.719 | 96.66 |
| ^3B1 | 3 | 0.2947014 | 8.01923 | 64679.485 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2142651 | 5.83045 | 47025.746 | 90.31 |
| ^1B2 | 2 | 0.2918416 | 7.94141 | 64051.828 | 90.79 |
| ^1B2 | 3 | 0.2982553 | 8.11594 | 65459.481 | 90.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2128971 | 5.79322 | 46725.503 | 96.47 |
| ^3B2 | 2 | 0.2902737 | 7.89875 | 63707.719 | 96.66 |
| ^3B2 | 3 | 0.2947014 | 8.01923 | 64679.485 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2748919 | 7.48019 | 60331.798 | 90.66 |
| ^1A2 | 2 | 0.2762208 | 7.51635 | 60623.465 | 90.85 |
| ^1A2 | 3 | 0.3565821 | 9.70309 | 78260.715 | 90.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2731113 | 7.43174 | 59940.995 | 96.86 |
| ^3A2 | 2 | 0.2760622 | 7.51203 | 60588.646 | 96.74 |
| ^3A2 | 3 | 0.3561340 | 9.69090 | 78162.373 | 96.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0643290740
2 ^1A1 -107.0201232510
3 ^1A1 -107.0092933181
1 ^3A1 -107.0668850140
2 ^3A1 -107.0259060620
3 ^3A1 -107.0219183711
1 ^1B1 -107.0807470613
2 ^1B1 -107.0031705195
3 ^1B1 -106.9967567839
1 ^3B1 -107.0821150680
2 ^3B1 -107.0047383965
3 ^3B1 -107.0003107040
1 ^1B2 -107.0807470613
2 ^1B2 -107.0031705195
3 ^1B2 -106.9967567839
1 ^3B2 -107.0821150680
2 ^3B2 -107.0047383965
3 ^3B2 -107.0003107040
1 ^1A2 -107.0201202245
2 ^1A2 -107.0187912911
3 ^1A2 -106.9384300661
1 ^3A2 -107.0219008564
2 ^3A2 -107.0189499391
3 ^3A2 -106.9388781469
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15756.302 1583.809
Date and time (Linux) : Wed Oct 9 17:20:04 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 22 minutes 38 seconds
Total wall time used in DALTON: 26 minutes 24 seconds
Date and time (Linux) : Wed Oct 9 17:20:04 2019
Host name : nazare070.cluster
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