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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-32.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 17:14:49 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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 0.86303006 Isotope 1
3 : 0.00000000 0.00000000 -2.33696994 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 -2.3369699437
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.692485 0.000000 1.000000 0.000000
IC 14.692485 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 34397.11 MHz ( 1.147364 cm-1)
@ Nuclear repulsion energy : 8.437500000000 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 0.75636068 1.92247695 6.41269286
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 1.05 seconds
Total CPU time used in HERMIT: 1.08 seconds
Total wall time used in HERMIT: 0.18 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
-26.383055 -2.489585 -1.599807 -0.725455 -0.182713
-0.108584
Huckel EWMO eigenvalues for symmetry : 2
-0.735088 -0.124912
Huckel EWMO eigenvalues for symmetry : 3
-0.735088 -0.124912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:14:50 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
-Implicit frozen core calculation
-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 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.872060765 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975393
@ MULPOP Li 0.90; F -0.90;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.949885108 9.45D-01 -7.78D-02 4 1 1 0
Virial theorem: -V/T = 2.016816
@ MULPOP Li 0.56; F -0.56;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.975901483 9.73D-02 -2.60D-02 4 1 1 0
Virial theorem: -V/T = 2.002524
@ MULPOP Li 0.60; F -0.60;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.976677573 2.19D-02 -7.76D-04 4 1 1 0
Virial theorem: -V/T = 2.001002
@ MULPOP Li 0.61; F -0.61;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.976735320 3.55D-03 -5.77D-05 4 1 1 0
Virial theorem: -V/T = 2.001180
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 6 -106.976738308 6.31D-04 -2.99D-06 4 1 1 0
Virial theorem: -V/T = 2.001195
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 7 -106.976738387 1.16D-04 -7.90D-08 4 1 1 0
Virial theorem: -V/T = 2.001195
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 8 -106.976738389 2.51D-05 -1.41D-09 4 1 1 0
Virial theorem: -V/T = 2.001196
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 9 -106.976738389 4.04D-06 -9.88D-11 4 1 1 0
Virial theorem: -V/T = 2.001196
@ MULPOP Li 0.61; F -0.61;
-----------------------------------------------------------------------------
@ 10 -106.976738389 8.96D-07 -3.69D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.976738388714 8.96D-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 -26.10232234 -2.45291252 -1.36129335 -0.48058568 -0.00830139
0.06282750 0.10187919 0.18191814 0.22509437 0.31540005
0.37212482 0.51401723 0.71458978 0.74823161 0.76994713
0.92010171 1.04501003 1.30776397 1.36055003 1.95305225
2.50473513 2.94358646 3.99118215 4.48008575
2 B1 -0.45956445 0.03629788 0.12553220 0.27304523 0.36795232
0.71499336 0.74787860 0.90039071 0.94822473 1.23935831
2.72623971 4.31030757 7.56871901 7.57234722 9.17121262
9.39243601
3 B2 -0.45956445 0.03629788 0.12553220 0.27304523 0.36795232
0.71499336 0.74787860 0.90039071 0.94822473 1.23935831
2.72623971 4.31030757 7.56871901 7.57234722 9.17121262
9.39243601
4 A2 0.22509437 0.71458978 0.76994713 2.50473513 7.57386795
9.08787793
E(LUMO) : -0.00830139 au (symmetry 1)
- E(HOMO) : -0.45956445 au (symmetry 2)
------------------------------------------
gap : 0.45126306 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.586 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.976738388714
@ Nuclear repulsion: 8.437500000000
@ Electronic energy: -115.414238388714
@ Final gradient norm: 0.000000895941
Date and time (Linux) : Wed Oct 9 17:14:50 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 -0.0000 0.9986 -0.0257 0.0057 0.0268 0.0024 -0.0658
2 Li :s -0.0001 0.0015 0.1313 -0.4748 -0.3310 0.3609 -0.8839
3 Li :s 0.0014 -0.0102 -0.0140 0.0639 0.4205 -0.0324 -1.2762
4 Li :s 0.0001 0.0000 -0.0649 0.2665 -0.9856 0.0731 2.8779
5 Li :pz 0.0040 -0.1121 0.1435 -0.5189 0.3020 0.1057 0.4063
6 Li :pz -0.0021 0.0595 -0.0620 0.2828 -0.0052 -0.9382 0.3934
7 Li :pz -0.0015 0.0431 -0.0567 0.2131 0.2699 1.2987 -0.4050
8 Li :dxx -0.0001 0.0020 -0.0074 0.0203 -0.0206 -0.0165 0.0686
9 Li :dyy -0.0001 0.0020 -0.0074 0.0203 -0.0206 -0.0165 0.0686
10 Li :dzz 0.0007 -0.0091 0.0047 -0.0111 -0.0206 0.0277 0.0831
11 Li :dxx -0.0002 0.0003 -0.0057 0.0073 0.0628 0.0643 -0.2151
12 Li :dyy -0.0002 0.0003 -0.0057 0.0073 0.0628 0.0643 -0.2151
13 Li :dzz 0.0000 0.0016 -0.0019 0.0393 0.0239 -0.0993 -0.4368
14 Li :fxxz 0.0000 0.0026 -0.0031 0.0055 0.0029 0.0308 -0.0047
15 Li :fyyz 0.0000 0.0026 -0.0031 0.0055 0.0029 0.0308 -0.0047
16 Li :fzzz 0.0003 -0.0007 0.0007 0.0025 0.0002 0.0280 -0.0171
17 F :s 0.9947 -0.0008 -0.0096 0.0032 0.0004 0.0003 -0.0007
18 F :s -0.0183 0.0125 0.9376 0.0721 0.0239 -0.0564 -0.0299
19 F :s 0.0069 -0.0038 0.0012 -0.0038 -0.0015 -0.0141 -0.0167
20 F :s -0.0025 0.0357 0.0177 0.0461 0.0230 0.0445 0.1225
21 F :pz -0.0006 -0.0081 -0.0168 0.9094 -0.0332 0.0025 -0.0331
22 F :pz -0.0002 -0.0016 -0.0149 -0.0028 0.0015 -0.0003 0.0195
23 F :pz 0.0014 -0.0117 0.0035 0.0427 -0.0088 0.0274 -0.0032
27 F :dxx 0.0030 -0.0035 0.0007 -0.0005 -0.0016 -0.0095 -0.0113
28 F :dyy 0.0030 -0.0035 0.0007 -0.0005 -0.0016 -0.0095 -0.0113
29 F :dzz 0.0029 -0.0014 0.0044 -0.0105 -0.0005 -0.0101 -0.0145
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0599 0.0000 -0.0320 -0.1421 -0.1129 0.0000 0.0266
2 Li :s 0.7552 0.0000 0.2770 0.1108 0.3512 0.0000 0.3623
3 Li :s 0.5847 -0.0000 0.0073 -0.5476 0.3176 -0.0000 -0.5291
4 Li :s -1.5259 -0.0000 -0.0297 1.8147 0.8220 -0.0000 0.0545
5 Li :pz -0.7759 -0.0000 -1.5726 -1.9926 3.2300 -0.0000 -1.3221
6 Li :pz 1.8855 0.0000 2.7883 1.6227 -3.0917 0.0000 0.2867
7 Li :pz -0.5087 0.0000 -0.0495 0.5620 -0.8133 0.0000 0.6447
8 Li :dxx -0.0655 0.1172 0.1263 0.1416 0.3075 -0.6144 -0.0773
9 Li :dyy -0.0655 -0.1172 0.1263 0.1416 0.3075 0.6144 -0.0773
10 Li :dzz -0.0566 -0.0000 -0.1790 0.4055 0.0486 -0.0000 -0.1006
11 Li :dxx 0.3693 -0.5791 -0.3272 -0.4832 -0.5827 0.3991 0.1031
12 Li :dyy 0.3693 0.5791 -0.3272 -0.4832 -0.5827 -0.3991 0.1031
13 Li :dzz -0.2094 0.0000 0.6515 -0.9291 -0.2023 0.0000 -0.4403
14 Li :fxxz -0.0761 0.0257 -0.0776 -0.1023 0.1413 0.2722 0.4382
15 Li :fyyz -0.0761 -0.0257 -0.0776 -0.1023 0.1413 -0.2722 0.4382
16 Li :fzzz -0.0936 -0.0000 -0.1419 -0.0733 0.2497 -0.0000 -0.3828
17 F :s -0.0016 -0.0000 -0.0180 0.0087 0.0088 0.0000 -0.0489
18 F :s -0.0790 0.0000 -0.2430 0.1428 -0.1087 0.0000 -0.1556
19 F :s -0.0266 -0.0000 0.1161 -0.0511 0.0500 -0.0000 -0.0883
20 F :s 0.2414 0.0000 -0.7006 0.3835 -0.8944 0.0000 2.0427
21 F :pz 0.1145 -0.0000 -0.0930 -0.0347 0.2979 -0.0000 0.2407
22 F :pz 0.0302 0.0000 0.1024 -0.0017 -0.1501 0.0000 0.0725
23 F :pz -0.0465 -0.0000 -0.3092 0.1386 0.4334 -0.0000 -0.4849
24 F :dxx -0.0028 -0.0005 0.0127 -0.0064 0.0036 0.0012 -0.0031
25 F :dyy -0.0028 0.0005 0.0127 -0.0064 0.0036 -0.0012 -0.0031
26 F :dzz -0.0016 0.0000 0.0112 -0.0031 0.0028 0.0000 -0.0032
27 F :dxx -0.0157 -0.0024 0.0862 -0.0344 0.0368 -0.0018 -0.0781
28 F :dyy -0.0157 0.0024 0.0862 -0.0344 0.0368 0.0018 -0.0781
29 F :dzz -0.0267 -0.0000 0.0883 -0.0489 0.0546 -0.0000 -0.0750
30 F :fxxz -0.0028 0.0003 -0.0074 -0.0003 0.0115 0.0005 -0.0053
31 F :fyyz -0.0028 -0.0003 -0.0074 -0.0003 0.0115 -0.0005 -0.0053
32 F :fzzz -0.0018 -0.0000 -0.0069 -0.0001 0.0105 -0.0000 -0.0046
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2101 -0.2989 0.2716 0.1360 3.7083 -0.2965 -0.0000
2 Li :px 0.0528 0.4795 1.5774 0.5995 -4.0399 0.2937 -0.0000
3 Li :px 0.0838 -1.0447 -1.2072 -0.3017 -0.6804 0.0756 0.0000
4 Li :dxz -0.0170 -0.0227 0.0240 -0.2435 -0.1667 -1.1579 -0.0000
5 Li :dxz -0.0413 0.1523 -0.3340 1.1932 0.1571 0.8151 0.0000
6 Li :fxxx 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 0.2041
7 Li :fxyy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 -0.6124
8 Li :fxzz -0.0083 -0.0124 -0.0563 -0.0521 0.1879 0.3885 0.0000
9 F :px -0.9158 0.0697 -0.0991 -0.2857 -0.0823 0.0193 -0.0000
10 F :px 0.0093 0.0061 0.0058 0.1700 0.0046 -0.0199 0.0000
11 F :px -0.0577 0.0001 -0.0111 -0.2414 -0.0453 -0.1283 -0.0000
13 F :dxz 0.0096 -0.0007 -0.0029 -0.0093 -0.0092 0.0299 -0.0000
14 F :fxxx -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 0.0001
15 F :fxyy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 -0.0003
16 F :fxzz -0.0017 -0.0004 -0.0005 -0.0124 0.0005 0.0016 0.0000
Orbital 8 9 10 11
1 Li :px -2.9644 5.0322 -0.6040 0.9162
2 Li :px 0.9309 -1.2937 0.0755 -0.5548
3 Li :px 1.3152 -2.3144 0.2895 -0.3273
4 Li :dxz -0.8676 -0.4628 -0.3634 0.5958
5 Li :dxz 0.1965 0.0445 -0.4630 -0.0695
6 Li :fxxx 0.3076 -0.3304 0.0463 -0.0378
7 Li :fxyy 0.3076 -0.3304 0.0463 -0.0378
8 Li :fxzz -0.4734 -0.7472 -0.4151 0.3147
9 F :px 0.2660 0.1410 -0.2174 0.2244
10 F :px 0.0596 0.0130 -1.5254 -0.0998
11 F :px 0.5020 0.3930 2.2549 -0.7933
12 F :dxz 0.0156 0.0092 0.0071 -0.0054
13 F :dxz -0.0185 -0.0290 0.0453 1.0943
14 F :fxxx -0.0056 -0.0021 0.1037 0.0130
15 F :fxyy -0.0056 -0.0021 0.1037 0.0130
16 F :fxzz -0.0044 0.0000 0.1039 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2101 -0.2989 0.2716 0.1360 3.7083 -0.2965 0.0000
2 Li :py 0.0528 0.4795 1.5774 0.5995 -4.0399 0.2937 -0.0000
3 Li :py 0.0838 -1.0447 -1.2072 -0.3017 -0.6804 0.0756 0.0000
4 Li :dyz -0.0170 -0.0227 0.0240 -0.2435 -0.1667 -1.1579 -0.0000
5 Li :dyz -0.0413 0.1523 -0.3340 1.1932 0.1571 0.8151 0.0000
6 Li :fxxy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 -0.6124
7 Li :fyyy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 0.2041
8 Li :fyzz -0.0083 -0.0124 -0.0563 -0.0521 0.1879 0.3885 0.0000
9 F :py -0.9158 0.0697 -0.0991 -0.2857 -0.0823 0.0193 -0.0000
10 F :py 0.0093 0.0061 0.0058 0.1700 0.0046 -0.0199 0.0000
11 F :py -0.0577 0.0001 -0.0111 -0.2414 -0.0453 -0.1283 0.0000
13 F :dyz 0.0096 -0.0007 -0.0029 -0.0093 -0.0092 0.0299 -0.0000
14 F :fxxy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 -0.0003
15 F :fyyy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 0.0001
16 F :fyzz -0.0017 -0.0004 -0.0005 -0.0124 0.0005 0.0016 -0.0000
Orbital 8 9 10 11
1 Li :py -2.9644 5.0322 -0.6040 0.9162
2 Li :py 0.9309 -1.2937 0.0755 -0.5548
3 Li :py 1.3152 -2.3144 0.2895 -0.3273
4 Li :dyz -0.8676 -0.4628 -0.3634 0.5958
5 Li :dyz 0.1965 0.0445 -0.4630 -0.0695
6 Li :fxxy 0.3076 -0.3304 0.0463 -0.0378
7 Li :fyyy 0.3076 -0.3304 0.0463 -0.0378
8 Li :fyzz -0.4734 -0.7472 -0.4151 0.3147
9 F :py 0.2660 0.1410 -0.2174 0.2244
10 F :py 0.0596 0.0130 -1.5254 -0.0998
11 F :py 0.5020 0.3930 2.2549 -0.7933
12 F :dyz 0.0156 0.0092 0.0071 -0.0054
13 F :dyz -0.0185 -0.0290 0.0453 1.0943
14 F :fxxy -0.0056 -0.0021 0.1037 0.0130
15 F :fyyy -0.0056 -0.0021 0.1037 0.0130
16 F :fyzz -0.0044 0.0000 0.1039 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2344 1.2287 0.7822 -0.0992 0.0330 0.0329
2 Li :dxy 1.1582 -0.7982 -0.4484 0.0016 -0.0175 0.0025
3 Li :fxyz -0.0514 -0.5445 0.8342 -0.2059 0.0329 0.0722
4 F :dxy 0.0009 -0.0025 0.0064 -0.0116 -0.0185 1.1627
5 F :dxy 0.0047 0.0037 0.0169 1.0272 0.0023 -0.5952
6 F :fxyz -0.0005 -0.0009 0.0000 -0.0010 1.0007 0.0192
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:14:50 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1023
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4529
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.2590299352666534
Iter. 1: Coupled cluster CC2 energy : -107.2588151813155974
Iter. 2: Coupled cluster CC2 energy : -107.2624024936465048
Iter. 3: Coupled cluster CC2 energy : -107.2638520092012442
Iter. 4: Coupled cluster CC2 energy : -107.2637676403675755
Iter. 5: Coupled cluster CC2 energy : -107.2637394677154390
Iter. 6: Coupled cluster CC2 energy : -107.2637909936482146
Iter. 7: Coupled cluster CC2 energy : -107.2637980093990251
Iter. 8: Coupled cluster CC2 energy : -107.2637953310861576
Iter. 9: Coupled cluster CC2 energy : -107.2637953846072634
Iter. 10: Coupled cluster CC2 energy : -107.2637951451170295
Iter. 11: Coupled cluster CC2 energy : -107.2637950592094853
Iter. 12: Coupled cluster CC2 energy : -107.2637950467768064
Iter. 13: Coupled cluster CC2 energy : -107.2637950478876974
CC2 energy converged to within 0.10D-07 is -107.263795047888
Final 2-norm of the CC vector function: 1.37032493D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9767383887
Total MP2 energy: -107.2590299353
Total CC2 energy: -107.2637950479
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2020575119 5.4982645888
2 0.2500597300 6.8044713880
3 0.2545191937 6.9258195689
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.061737535987746
@@ 1 2 -107.013735317906253
@@ 1 3 -107.009275854174717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5428 %
Double Excitation Contribution : 8.4572 %
||T1||/||T2|| : 3.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.876570 |
| 1 1 | 2 2 | 30 | | -0.305219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.072169 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.074525 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066032 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060494 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.090305 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.061999 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060494 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.090305 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.061999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.191356
Printed all double excitations greater than 0.058163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9139 %
Double Excitation Contribution : 8.0861 %
||T1||/||T2|| : 3.3715
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 | 57 | | 0.601813 |
| 2 2 | 2 1 | 58 | | -0.286423 |
| 3 3 | 1 1 | 72 | | -0.601813 |
| 3 3 | 2 1 | 73 | | 0.286423 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064535 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.075445 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.058975 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.058975 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064535 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.075445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.191743
Printed all double excitations greater than 0.056872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6386 %
Double Excitation Contribution : 9.3614 %
||T1||/||T2|| : 3.1116
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 | 57 | | 0.616702 |
| 2 2 | 2 1 | 58 | | -0.256048 |
| 3 3 | 1 1 | 72 | | 0.616702 |
| 3 3 | 2 1 | 73 | | -0.256048 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064517 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.075981 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.076749 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.065244 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.065244 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064517 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.075981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190409
Printed all double excitations greater than 0.061193
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2008385886 5.4650959987
2 0.2461066564 6.6969027846
3 0.2491780832 6.7804805597
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.062956459284308
@@ 1 2 -107.017688391461718
@@ 1 3 -107.014616964649903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7030 %
Double Excitation Contribution (+/-): 1.1990 % / 2.0980 %
||T1||/||T2|| : 5.4158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.892718 |
| 1 1 | 2 2 | 30 | | -0.321012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.037101 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.042094 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.045886 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.042094 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.045886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1848 %
Double Excitation Contribution (+/-): 1.1626 % / 1.6527 %
||T1||/||T2|| : 5.8755
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 | 57 | | 0.603448 |
| 2 2 | 2 1 | 58 | | -0.307128 |
| 3 3 | 1 1 | 72 | | 0.603448 |
| 3 3 | 2 1 | 73 | | -0.307128 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.033694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0394 %
Double Excitation Contribution (+/-): 0.8817 % / 2.0789 %
||T1||/||T2|| : 5.7251
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 | 57 | | -0.613727 |
| 2 2 | 2 1 | 58 | | 0.298050 |
| 3 3 | 1 1 | 72 | | 0.613727 |
| 3 3 | 2 1 | 73 | | -0.298050 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.037591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034413
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1869373050 5.0868228303
2 0.2658594089 7.2344025217
3 0.2704321191 7.3588322966
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.076857742859033
@@ 2 2 -106.997935638977182
@@ 2 3 -106.993362928747402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3163 %
Double Excitation Contribution : 8.6837 %
||T1||/||T2|| : 3.2428
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 | 31 | | 0.873861 |
| 1 2 | 2 1 | 32 | | -0.308715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.064421 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072608 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.102763 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070213 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060957 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.089384 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.059296 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.063959 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191119
Printed all double excitations greater than 0.058936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7260 %
Double Excitation Contribution : 8.2740 %
||T1||/||T2|| : 3.3296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.846350 |
| 2 1 | 2 2 | 17 | | -0.412818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058052 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089572 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.060704 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087791 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.060624 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.065243 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.068317 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.064067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7986 %
Double Excitation Contribution : 8.2014 %
||T1||/||T2|| : 3.3456
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 | 31 | | 0.253422 |
| 1 2 | 2 1 | 32 | | 0.783478 |
| 1 2 | 3 1 | 33 | | 0.413126 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.094665 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065756 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079884 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.058006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.191623
Printed all double excitations greater than 0.057276
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1865184383 5.0754248859
2 0.2649850688 7.2106105161
3 0.2678498875 7.2885662001
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.077276609622800
@@ 2 2 -106.998809979122768
@@ 2 3 -106.995945160358829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7999 %
Double Excitation Contribution (+/-): 1.0250 % / 2.1751 %
||T1||/||T2|| : 5.4999
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 | 31 | | 0.893837 |
| 1 2 | 2 1 | 32 | | -0.327167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.051736 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.035908 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042042 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.045659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8782 %
Double Excitation Contribution (+/-): 1.0509 % / 2.0708 %
||T1||/||T2|| : 5.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.856242 |
| 2 1 | 2 2 | 17 | | -0.428080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.039537 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044673 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040754 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9612 %
Double Excitation Contribution (+/-): 0.9806 % / 2.0582 %
||T1||/||T2|| : 5.6487
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 | 31 | | 0.272110 |
| 1 2 | 2 1 | 32 | | 0.782533 |
| 1 2 | 3 1 | 33 | | 0.423098 |
| 1 2 | 4 1 | 34 | | 0.197392 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043711 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | 0.035168 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1869373050 5.0868228303
2 0.2658594089 7.2344025217
3 0.2704321191 7.3588322966
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.076857742859019
@@ 3 2 -106.997935638977182
@@ 3 3 -106.993362928747402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3163 %
Double Excitation Contribution : 8.6837 %
||T1||/||T2|| : 3.2428
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 | 37 | | 0.873861 |
| 1 3 | 2 1 | 38 | | -0.308715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060957 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.089384 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.061678 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.064421 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072608 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.102763 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.059296 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.063959 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191119
Printed all double excitations greater than 0.058936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7260 %
Double Excitation Contribution : 8.2740 %
||T1||/||T2|| : 3.3296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.846350 |
| 3 1 | 2 2 | 17 | | -0.412818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087791 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.060624 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058052 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089572 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.060704 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.065243 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.068317 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.064067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7986 %
Double Excitation Contribution : 8.2014 %
||T1||/||T2|| : 3.3456
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 | 37 | | 0.253422 |
| 1 3 | 2 1 | 38 | | 0.783478 |
| 1 3 | 3 1 | 39 | | 0.413126 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079884 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.058006 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.094665 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.191623
Printed all double excitations greater than 0.057276
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1865184383 5.0754248859
2 0.2649850688 7.2106105161
3 0.2678498875 7.2885662001
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.077276609622800
@@ 3 2 -106.998809979122782
@@ 3 3 -106.995945160358829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7999 %
Double Excitation Contribution (+/-): 1.0250 % / 2.1751 %
||T1||/||T2|| : 5.4999
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 | 37 | | 0.893837 |
| 1 3 | 2 1 | 38 | | -0.327167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.045659 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.051736 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.035908 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8782 %
Double Excitation Contribution (+/-): 1.0509 % / 2.0708 %
||T1||/||T2|| : 5.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.856242 |
| 3 1 | 2 2 | 17 | | -0.428080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044316 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039537 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044673 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9612 %
Double Excitation Contribution (+/-): 0.9806 % / 2.0582 %
||T1||/||T2|| : 5.6487
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 | 37 | | 0.272110 |
| 1 3 | 2 1 | 38 | | 0.782533 |
| 1 3 | 3 1 | 39 | | 0.423098 |
| 1 3 | 4 1 | 40 | | 0.197392 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039681 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043711 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | -0.035168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034864
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2500593585 6.8044612788
2 0.2513592386 6.8398328171
3 0.3257465595 8.8640147867
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.013735689413011
@@ 4 2 -107.012435809256786
@@ 4 3 -106.938048488347761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4520 %
Double Excitation Contribution : 8.5480 %
||T1||/||T2|| : 3.2709
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 | 28 | | 0.600381 |
| 2 3 | 2 1 | 29 | | -0.285747 |
| 3 2 | 1 1 | 13 | | 0.600216 |
| 3 2 | 2 1 | 14 | | -0.285665 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063071 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070990 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.071009 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.058474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7424 %
Double Excitation Contribution : 8.2576 %
||T1||/||T2|| : 3.3332
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 | 28 | | -0.602898 |
| 2 3 | 2 1 | 29 | | 0.283231 |
| 3 2 | 1 1 | 13 | | 0.603124 |
| 3 2 | 2 1 | 14 | | -0.283335 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063218 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070713 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.070684 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.063192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.191564
Printed all double excitations greater than 0.057472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2582 %
Double Excitation Contribution : 8.7418 %
||T1||/||T2|| : 3.2310
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 | 28 | | 0.295142 |
| 2 3 | 2 1 | 29 | | 0.590031 |
| 3 2 | 1 1 | 13 | | 0.295442 |
| 3 2 | 2 1 | 14 | | 0.590623 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.068519 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.060795 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.068445 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.060729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191058
Printed all double excitations greater than 0.059133
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2491801206 6.7805359995
2 0.2510998578 6.8327747043
3 0.3254210246 8.8551565293
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.014614927274465
@@ 4 2 -107.012695190136384
@@ 4 3 -106.938374023329132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0394 %
Double Excitation Contribution (+/-): 0.8817 % / 2.0790 %
||T1||/||T2|| : 5.7251
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 | 28 | | 0.613795 |
| 2 3 | 2 1 | 29 | | -0.298062 |
| 3 2 | 1 1 | 13 | | 0.613685 |
| 3 2 | 2 1 | 14 | | -0.298008 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035711 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9021 %
Double Excitation Contribution (+/-): 0.9098 % / 2.1881 %
||T1||/||T2|| : 5.5929
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 | 28 | | -0.619376 |
| 2 3 | 2 1 | 29 | | 0.291302 |
| 3 2 | 1 1 | 13 | | 0.619538 |
| 3 2 | 2 1 | 14 | | -0.291376 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036553 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6883 %
Double Excitation Contribution (+/-): 1.0583 % / 2.2534 %
||T1||/||T2|| : 5.4033
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 | 28 | | 0.310042 |
| 2 3 | 2 1 | 29 | | 0.602539 |
| 3 2 | 1 1 | 13 | | 0.310447 |
| 3 2 | 2 1 | 14 | | 0.603345 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008123 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014071 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010275 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.034606 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011406 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015989 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024188 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.010683 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.011024 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010100 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010536 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007944 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008485 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010583 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011348 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026967 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012165 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017826 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018286 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011459 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012532 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008225 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.009382 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.017811 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.019931 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007307 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007999 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.019763 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.021474 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.014025 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.014901 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007678 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008546 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.018612 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.019879 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019262 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018844 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.027220 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.030662 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010285 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013252 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014058 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.020035 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.021258 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011698 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013943 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020680 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | -0.007510 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008526 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.008975 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.011782 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.021468 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021132 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.010667 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.011007 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010093 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010529 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007937 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008477 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010568 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011332 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013923 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020651 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008115 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014052 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008216 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.009373 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.017786 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.019904 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007296 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007987 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.019734 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.021443 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.014006 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.014880 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007668 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008535 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.021448 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021102 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.034556 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011388 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015968 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024157 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010263 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | -0.007500 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008515 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.008963 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.011766 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.018587 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.019853 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012146 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018262 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012515 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011683 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026932 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019241 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018820 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.030618 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010269 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014039 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.021230 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.017802 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.027179 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013233 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011444 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.020008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.007279
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2637950478876974
Iter. 1: Coupled cluster CCSD energy : -107.2506556231785595
Iter. 2: Coupled cluster CCSD energy : -107.2538951985051909
Iter. 3: Coupled cluster CCSD energy : -107.2558539507511028
Iter. 4: Coupled cluster CCSD energy : -107.2556475396527702
Iter. 5: Coupled cluster CCSD energy : -107.2555562489923062
Iter. 6: Coupled cluster CCSD energy : -107.2555379536537430
Iter. 7: Coupled cluster CCSD energy : -107.2555261749467235
Iter. 8: Coupled cluster CCSD energy : -107.2555185185228623
Iter. 9: Coupled cluster CCSD energy : -107.2555195492695645
Iter. 10: Coupled cluster CCSD energy : -107.2555196335905521
Iter. 11: Coupled cluster CCSD energy : -107.2555198540321584
Iter. 12: Coupled cluster CCSD energy : -107.2555198874286475
Iter. 13: Coupled cluster CCSD energy : -107.2555198437506050
Iter. 14: Coupled cluster CCSD energy : -107.2555198110640760
Iter. 15: Coupled cluster CCSD energy : -107.2555198051500724
CCSD energy converged to within 0.10D-07 is -107.255519805150
Final 2-norm of the CC vector function: 1.33525415D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9767383887
Total RSTAR energy: -107.2637950479
Total CCSD energy: -107.2555198052
+--------------------------------------------+
! 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: 8890
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 0.2430975126 6.6150198168
2 0.2841722715 7.7327208620
3 0.2996729891 8.1545168439
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.012422292514700
@@ 1 2 -106.971347533635026
@@ 1 3 -106.955846816046062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2167 %
Double Excitation Contribution : 4.7833 %
||T1||/||T2|| : 4.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.870856 |
| 1 1 | 2 2 | 30 | | -0.349149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.046077 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.057784 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.061057 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.056101 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.049537 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.056101 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.049537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.195158
Printed all double excitations greater than 0.043741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1389 %
Double Excitation Contribution : 4.8611 %
||T1||/||T2|| : 4.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.583283 |
| 2 2 | 2 1 | 58 | | -0.327111 |
| 3 3 | 1 1 | 72 | | -0.583283 |
| 3 3 | 2 1 | 73 | | 0.327111 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.053528 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.044755 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.053528 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | -0.044755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9795 %
Double Excitation Contribution : 5.0205 %
||T1||/||T2|| : 4.3495
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 | 57 | | 0.625390 |
| 2 2 | 2 1 | 58 | | -0.267889 |
| 3 3 | 1 1 | 72 | | 0.625390 |
| 3 3 | 2 1 | 73 | | -0.267889 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.053229 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.047326 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.053229 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.047326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194915
Printed all double excitations greater than 0.044813
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.2394912623 6.5168887537
2 0.2763129111 7.5188567858
3 0.2813505594 7.6559381687
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.016028542838555
@@ 1 2 -106.979206894061292
@@ 1 3 -106.974169245779976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3631 %
Double Excitation Contribution (+/-): 0.4759 % / 1.1610 %
||T1||/||T2|| : 7.7518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.866878 |
| 1 1 | 2 2 | 30 | | -0.363558 |
| 1 1 | 4 2 | 32 | | -0.228948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.027376 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.030348 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.028059 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.028059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5281 %
Double Excitation Contribution (+/-): 0.5194 % / 0.9525 %
||T1||/||T2|| : 8.1816
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 | 57 | | 0.566575 |
| 2 2 | 2 1 | 58 | | -0.345072 |
| 3 3 | 1 1 | 72 | | 0.566575 |
| 3 3 | 2 1 | 73 | | -0.345072 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005038 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006431 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.004975 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005800 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009315 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005544 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.005897 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.009762 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.011008 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.005989 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007066 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.012203 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.013796 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008387 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009315 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009086 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010544 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005521 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006339 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.005434 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012557 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.015048 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007439 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.008862 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005038 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006431 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.004975 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005800 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009315 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005544 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.005897 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009762 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.011008 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.005989 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007066 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012203 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013796 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008387 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009315 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009086 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010544 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005521 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006339 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.005434 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012557 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015048 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007439 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.008862 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006427 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019804 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.006345 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013199 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006188 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021305 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009835 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008225 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012081 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.006296 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.015256 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013640 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.005139 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.017987 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.015709 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.006287 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.004942 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008763 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009970 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013621 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016149 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.013640 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.005139 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011620 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.012037 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.007760 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.005453 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006092 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006298 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007686 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008981 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.017987 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.015709 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.012037 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.007760 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009635 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.006287 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.004942 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005453 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008763 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009970 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006092 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006298 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013621 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016149 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007686 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008981 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006427 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019804 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.006345 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013199 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006188 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021305 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009835 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008225 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012081 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.006296 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006765 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007327 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007327 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006765 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007327 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.004853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4484 %
Double Excitation Contribution (+/-): 0.3645 % / 1.1871 %
||T1||/||T2|| : 7.9656
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 | 57 | | -0.583871 |
| 2 2 | 2 1 | 58 | | 0.339151 |
| 3 3 | 1 1 | 72 | | 0.583871 |
| 3 3 | 2 1 | 73 | | -0.339151 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.005015 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006835 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005278 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005831 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009737 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005606 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009691 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011490 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.005508 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007118 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012170 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014408 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007805 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009414 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.009153 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.010978 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | 0.005181 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | -0.006357 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.005649 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.012748 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.015591 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007083 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008794 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005015 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006835 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005278 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005831 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009737 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005606 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009691 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.011490 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.005508 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007118 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012170 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014408 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007805 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009414 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009153 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010978 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005181 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006357 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.005649 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012748 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015591 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007083 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.008794 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.006924 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.020923 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.006669 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013722 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.006448 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.022083 |
| 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | -0.004994 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010097 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008229 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011985 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005675 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.018047 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.016022 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014339 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021420 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.007541 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008610 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.010968 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.005108 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013805 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.017079 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.016022 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.013247 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006884 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013736 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006158 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005430 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007144 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007248 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009261 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.014339 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.021420 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006884 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013736 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.010405 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.007541 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006158 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008610 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010968 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005430 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007144 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.005108 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013805 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017079 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007248 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009261 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006924 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.020923 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.006669 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013722 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006448 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022083 |
| 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | 0.004994 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.010097 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008229 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011985 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005675 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006988 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007556 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007451 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006988 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007451 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.004983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2252625464 6.1297056994
2 0.3025570935 8.2329973170
3 0.3062503636 8.3334963086
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.030257258705376
@@ 2 2 -106.952962711637923
@@ 2 3 -106.949269441543095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0232 %
Double Excitation Contribution : 4.9768 %
||T1||/||T2|| : 4.3696
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 | 31 | | 0.870197 |
| 1 2 | 2 1 | 32 | | -0.349331 |
| 1 2 | 4 1 | 34 | | -0.207690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.071305 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.065676 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.056308 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.045266 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.049699 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | -0.046572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2167 %
Double Excitation Contribution : 4.7833 %
||T1||/||T2|| : 4.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.815800 |
| 2 1 | 2 2 | 17 | | -0.473737 |
| 2 1 | 3 2 | 18 | | -0.203371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.054612 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.047371 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.052805 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.046841 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.051208 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.056796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195158
Printed all double excitations greater than 0.043741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1814 %
Double Excitation Contribution : 4.8186 %
||T1||/||T2|| : 4.4444
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 | 31 | | 0.295069 |
| 1 2 | 2 1 | 32 | | 0.743852 |
| 1 2 | 3 1 | 33 | | 0.463790 |
| 1 2 | 6 1 | 36 | | 0.205054 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.062326 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058997 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.047759 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043903
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2228997202 6.0654099276
2 0.3000848510 8.1657241759
3 0.3021649673 8.2223270208
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.032620084915806
@@ 2 2 -106.955434954158036
@@ 2 3 -106.953354837819489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3521 %
Double Excitation Contribution (+/-): 0.4204 % / 1.2276 %
||T1||/||T2|| : 7.7255
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 | 31 | | 0.870693 |
| 1 2 | 2 1 | 32 | | -0.373349 |
| 1 2 | 4 1 | 34 | | -0.230625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.034935 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.032709 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.028323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4176 %
Double Excitation Contribution (+/-): 0.4161 % / 1.1664 %
||T1||/||T2|| : 7.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.790384 |
| 2 1 | 2 2 | 17 | | -0.479354 |
| 2 1 | 3 2 | 18 | | -0.215206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025645 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025684 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.027578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4149 %
Double Excitation Contribution (+/-): 0.3993 % / 1.1857 %
||T1||/||T2|| : 7.8796
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 | 31 | | 0.316966 |
| 1 2 | 2 1 | 32 | | 0.709574 |
| 1 2 | 3 1 | 33 | | 0.461068 |
| 1 2 | 6 1 | 36 | | 0.231652 |
| 2 1 | 1 2 | 16 | | 0.200874 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.027702 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025180
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2252625464 6.1297056994
2 0.3025570935 8.2329973170
3 0.3062503636 8.3334963085
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.030257258705390
@@ 3 2 -106.952962711637923
@@ 3 3 -106.949269441543109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0232 %
Double Excitation Contribution : 4.9768 %
||T1||/||T2|| : 4.3696
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 | 37 | | 0.870197 |
| 1 3 | 2 1 | 38 | | -0.349331 |
| 1 3 | 4 1 | 40 | | -0.207690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | -0.046572 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.056308 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.049699 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.071305 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.045266 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.065676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2167 %
Double Excitation Contribution : 4.7833 %
||T1||/||T2|| : 4.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.815800 |
| 3 1 | 2 2 | 17 | | -0.473737 |
| 3 1 | 3 2 | 18 | | -0.203371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.052805 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.046841 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.054612 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.047371 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.051208 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.056796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195158
Printed all double excitations greater than 0.043741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1814 %
Double Excitation Contribution : 4.8186 %
||T1||/||T2|| : 4.4444
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 | 37 | | 0.295069 |
| 1 3 | 2 1 | 38 | | 0.743852 |
| 1 3 | 3 1 | 39 | | 0.463790 |
| 1 3 | 6 1 | 42 | | 0.205054 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.047759 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045067 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.062326 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043903
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2228997202 6.0654099276
2 0.3000848510 8.1657241759
3 0.3021649673 8.2223270208
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.032620084915820
@@ 3 2 -106.955434954158036
@@ 3 3 -106.953354837819518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3521 %
Double Excitation Contribution (+/-): 0.4204 % / 1.2276 %
||T1||/||T2|| : 7.7255
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 | 37 | | 0.870693 |
| 1 3 | 2 1 | 38 | | -0.373349 |
| 1 3 | 4 1 | 40 | | -0.230625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.028323 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.034935 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.032709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4176 %
Double Excitation Contribution (+/-): 0.4161 % / 1.1664 %
||T1||/||T2|| : 7.8863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.790384 |
| 3 1 | 2 2 | 17 | | -0.479354 |
| 3 1 | 3 2 | 18 | | -0.215206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025684 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025645 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.027578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4149 %
Double Excitation Contribution (+/-): 0.3993 % / 1.1857 %
||T1||/||T2|| : 7.8796
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 | 37 | | 0.316966 |
| 1 3 | 2 1 | 38 | | 0.709574 |
| 1 3 | 3 1 | 39 | | 0.461068 |
| 1 3 | 6 1 | 42 | | 0.231652 |
| 3 1 | 1 2 | 16 | | 0.200874 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.027702 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.2841718614 7.7327097010
2 0.2854199223 7.7666711670
3 0.3662506045 9.9661859152
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.971347943794299
@@ 4 2 -106.970099882847109
@@ 4 3 -106.889269200685959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9573 %
Double Excitation Contribution : 5.0427 %
||T1||/||T2|| : 4.3394
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 | 28 | | 0.582725 |
| 2 3 | 2 1 | 29 | | -0.326790 |
| 3 2 | 1 1 | 13 | | 0.582725 |
| 3 2 | 2 1 | 14 | | -0.326790 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047969 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.194892
Printed all double excitations greater than 0.044912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1891 %
Double Excitation Contribution : 4.8109 %
||T1||/||T2|| : 4.4482
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 | 28 | | -0.584717 |
| 2 3 | 2 1 | 29 | | 0.325660 |
| 3 2 | 1 1 | 13 | | 0.584723 |
| 3 2 | 2 1 | 14 | | -0.325663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.044246 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047155 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047155 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.044246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1268 %
Double Excitation Contribution : 4.8732 %
||T1||/||T2|| : 4.4182
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 | 28 | | 0.355410 |
| 2 3 | 2 1 | 29 | | 0.568357 |
| 3 2 | 1 1 | 13 | | 0.355577 |
| 3 2 | 2 1 | 14 | | 0.568627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.046204 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.046182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044151
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.2813509418 7.6559485741
2 0.2850272569 7.7559861982
3 0.3654199652 9.9435830701
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.974168863390375
@@ 4 2 -106.970492548235526
@@ 4 3 -106.890099839983534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4484 %
Double Excitation Contribution (+/-): 0.3645 % / 1.1871 %
||T1||/||T2|| : 7.9656
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 | 28 | | 0.583897 |
| 2 3 | 2 1 | 29 | | -0.339085 |
| 3 2 | 1 1 | 13 | | 0.583901 |
| 3 2 | 2 1 | 14 | | -0.339086 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006989 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006989 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007451 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007557 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007557 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007451 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013948 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006441 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022172 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008023 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013184 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.005082 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008528 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012125 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005773 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005684 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009691 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.011489 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012171 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.014410 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009155 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010980 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005649 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.012749 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.015592 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010276 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014341 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018925 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.006297 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008610 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010743 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005116 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013806 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016993 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005507 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007116 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007804 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009411 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005180 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006355 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007081 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008791 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005991 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006880 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010638 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005429 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006841 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007245 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009112 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005016 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006836 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005279 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005832 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009738 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005016 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006836 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005279 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005832 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009738 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010029 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.012667 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023424 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007915 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005604 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005185 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007252 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.009691 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.011489 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012171 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.014409 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009154 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010979 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005649 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.012749 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.015592 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.012667 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023424 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.007915 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013948 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006441 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022172 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.005507 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007116 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007804 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009411 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005180 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006355 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005185 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007253 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013184 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.005082 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008528 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012125 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005773 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005684 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008023 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005604 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007081 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008791 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.010276 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018925 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.006297 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010743 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005116 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016993 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010029 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005992 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010639 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006841 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009112 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014340 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006880 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008610 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005429 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013806 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.004982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3773 %
Double Excitation Contribution (+/-): 0.3755 % / 1.2472 %
||T1||/||T2|| : 7.7862
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 | 28 | | -0.593673 |
| 2 3 | 2 1 | 29 | | 0.331499 |
| 3 2 | 1 1 | 13 | | 0.593664 |
| 3 2 | 2 1 | 14 | | -0.331494 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007128 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007128 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007610 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007610 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007610 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007610 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014274 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006581 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022613 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008304 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013496 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.005237 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008462 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011923 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006268 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005234 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009819 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.011642 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012311 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.014584 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009271 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011125 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005716 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.012926 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.015811 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005121 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010595 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015025 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019371 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.006422 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008967 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010878 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005205 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014265 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017195 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005352 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006933 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007588 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009159 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006170 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006873 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008537 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006103 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007055 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010567 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005593 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006673 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007264 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008795 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.005099 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006955 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005372 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005918 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009887 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005099 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006955 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005372 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005918 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009887 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011929 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013857 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024318 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.008276 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005463 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007207 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008273 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009819 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011642 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012311 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014584 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009271 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.011125 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.005716 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.012926 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.015811 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.013857 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024318 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008276 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014274 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006581 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.022613 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.005352 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006933 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007589 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009159 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.006170 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007207 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.008273 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013497 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.005237 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008462 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011924 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.006268 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005234 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.008304 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005463 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006873 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008537 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010595 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019371 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.006422 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010878 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.005205 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017196 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011929 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005121 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006103 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010567 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006673 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008795 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015026 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007055 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008967 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005593 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.014266 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.005095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3551 %
Double Excitation Contribution (+/-): 0.4176 % / 1.2273 %
||T1||/||T2|| : 7.7326
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 | 28 | | 0.374485 |
| 2 3 | 2 1 | 29 | | 0.567874 |
| 3 2 | 1 1 | 13 | | 0.374256 |
| 3 2 | 2 1 | 14 | | 0.567508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006796 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006801 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007260 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007335 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007340 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007265 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008628 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014990 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.022705 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.007733 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013750 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006210 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021332 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005399 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006205 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006905 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007101 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008251 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005980 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007079 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008538 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010338 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013257 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.007592 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011630 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012521 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005258 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006410 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009697 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011674 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.009228 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.011308 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.011967 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.014505 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.008861 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.010718 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005910 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012373 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.015229 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009745 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009324 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.014404 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.018327 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.006275 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008522 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010733 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013157 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016310 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006354 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006350 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006440 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.009049 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015502 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006615 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005246 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.005706 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009532 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011263 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011758 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006209 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006909 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007105 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008256 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005984 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007084 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008543 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010344 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.009054 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015511 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008633 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015000 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.009234 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.011315 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.011975 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.014514 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.008867 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.010725 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005914 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011269 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011767 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.022720 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.007739 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013759 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006214 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021346 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005401 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006619 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005249 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.005710 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009538 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012381 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.015239 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.007597 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012530 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006414 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011681 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006445 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013266 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009751 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009331 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.018339 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.006279 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010740 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016320 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011638 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.014414 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005262 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008528 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009703 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.005130
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2555198051500724
Iter. 1: Coupled cluster CC3 energy : -107.2651101074818598
Iter. 2: Coupled cluster CC3 energy : -107.2644298437645887
Iter. 3: Coupled cluster CC3 energy : -107.2645558625396092
Iter. 4: Coupled cluster CC3 energy : -107.2646428154794052
Iter. 5: Coupled cluster CC3 energy : -107.2646576886056380
Iter. 6: Coupled cluster CC3 energy : -107.2646486237943577
Iter. 7: Coupled cluster CC3 energy : -107.2646491063626542
Iter. 8: Coupled cluster CC3 energy : -107.2646501798010377
Iter. 9: Coupled cluster CC3 energy : -107.2646499100308120
Iter. 10: Coupled cluster CC3 energy : -107.2646500109818390
Iter. 11: Coupled cluster CC3 energy : -107.2646500314254467
Iter. 12: Coupled cluster CC3 energy : -107.2646500002312564
Iter. 13: Coupled cluster CC3 energy : -107.2646500012971131
CC3 energy converged to within 0.10D-07 is -107.264650001297
Final 2-norm of the CC vector function: 1.65332712D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9767383887
Total RSTAR energy: -107.2555198052
Total CC3 energy: -107.2646500013
+--------------------------------------------+
! 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: 8890
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= 0.299673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2381591330 6.4806396717
2 0.2824430810 7.6856671954
3 0.2937897691 7.9944262850
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.026490868279581
@@ 1 2 -106.982206920264858
@@ 1 3 -106.970860232157150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2816 %
Double Excitation Contribution : 9.7184 %
||T1||/||T2|| : 3.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.849943 |
| 1 1 | 2 2 | 30 | | -0.334405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.077301 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.081021 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.065415 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065562 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.098526 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065562 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.098526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.190033
Printed all double excitations greater than 0.062349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2906 %
Double Excitation Contribution : 8.7094 %
||T1||/||T2|| : 3.2376
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 | 57 | | 0.569767 |
| 2 2 | 2 1 | 58 | | -0.323627 |
| 3 3 | 1 1 | 72 | | -0.569767 |
| 3 3 | 2 1 | 73 | | 0.323627 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065573 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078621 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065573 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.191092
Printed all double excitations greater than 0.059023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4909 %
Double Excitation Contribution : 10.5091 %
||T1||/||T2|| : 2.9182
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 | 57 | | 0.599379 |
| 2 2 | 2 1 | 58 | | -0.277665 |
| 3 3 | 1 1 | 72 | | 0.599379 |
| 3 3 | 2 1 | 73 | | -0.277665 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067225 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.080423 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.078752 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.071140 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.071140 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067225 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.080423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.189199
Printed all double excitations greater than 0.064835
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= 0.293790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238183 6.481303
2 0.282454 7.685952
3 0.293820 7.995251
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.970829909404898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3110 %
Double Excitation Contribution : 9.6890 %
||T1||/||T2|| : 3.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.850091 |
| 1 1 | 2 2 | 30 | | -0.334443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.077140 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.080928 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.065419 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065378 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.098317 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065378 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.098317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.190064
Printed all double excitations greater than 0.062254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
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 | 57 | | 0.569834 |
| 2 2 | 2 1 | 58 | | -0.323655 |
| 3 3 | 1 1 | 72 | | -0.569834 |
| 3 3 | 2 1 | 73 | | 0.323655 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065447 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078518 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065447 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5238 %
Double Excitation Contribution : 10.4762 %
||T1||/||T2|| : 2.9233
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 | 57 | | 0.599487 |
| 2 2 | 2 1 | 58 | | -0.277711 |
| 3 3 | 1 1 | 72 | | 0.599487 |
| 3 3 | 2 1 | 73 | | -0.277711 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067074 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.080296 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.078502 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.070993 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.070993 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067074 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.080296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.189234
Printed all double excitations greater than 0.064734
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= 0.282454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238232 6.482612
2 0.282473 7.686472
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.982177337705309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3665 %
Double Excitation Contribution : 9.6335 %
||T1||/||T2|| : 3.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.850366 |
| 1 1 | 2 2 | 30 | | -0.334540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.076837 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.080756 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.065423 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065024 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.097921 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065024 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.097921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.190123
Printed all double excitations greater than 0.062076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3451 %
Double Excitation Contribution : 8.6549 %
||T1||/||T2|| : 3.2487
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 | 57 | | 0.569964 |
| 2 2 | 2 1 | 58 | | -0.323700 |
| 3 3 | 1 1 | 72 | | -0.569964 |
| 3 3 | 2 1 | 73 | | 0.323700 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065209 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078318 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065209 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.191149
Printed all double excitations greater than 0.058839
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238421 6.487761
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238421 6.487760
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 -107.026229192958837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5712 %
Double Excitation Contribution : 9.4288 %
||T1||/||T2|| : 3.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.851161 |
| 1 1 | 2 2 | 30 | | -0.335299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.075709 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.080103 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.065429 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063681 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.096422 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063681 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.096422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.190338
Printed all double excitations greater than 0.061413
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.281351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2358441000 6.4176444189
2 0.2763903270 7.5209633798
3 0.2805641638 7.6345392560
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.028805901292344
@@ 1 2 -106.988259674302753
@@ 1 3 -106.984085837521519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2923 %
Double Excitation Contribution (+/-): 1.3330 % / 2.3747 %
||T1||/||T2|| : 5.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.864172 |
| 1 1 | 2 2 | 30 | | -0.353038 |
| 1 1 | 4 2 | 32 | | -0.220394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.038988 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.045280 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.049647 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.045280 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.049647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1269 %
Double Excitation Contribution (+/-): 1.2481 % / 1.6250 %
||T1||/||T2|| : 5.8143
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 | 57 | | 0.566021 |
| 2 2 | 2 1 | 58 | | -0.343801 |
| 3 3 | 1 1 | 72 | | 0.566021 |
| 3 3 | 2 1 | 73 | | -0.343801 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007993 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010127 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.012017 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.008554 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.018584 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.019507 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.010696 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.011695 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.019072 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.020475 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.012424 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.013166 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.012527 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.013960 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.007388 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.008164 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006900 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.014237 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016811 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.008344 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009758 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007993 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010127 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.012017 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.008554 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.018584 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.019507 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.010696 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.011695 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.019072 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.020475 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.012424 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.013166 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.012527 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.013960 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.007388 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.008164 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006900 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.014237 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.016811 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.008344 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009758 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011013 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.030329 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.009789 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016338 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007374 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023702 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014796 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010126 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013348 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.033603 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.028380 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010011 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.031868 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026717 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011711 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008482 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011869 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013053 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015575 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018396 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.028380 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010011 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022379 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.020155 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012898 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009191 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008021 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008180 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008539 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010130 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.031868 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026717 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.020155 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012898 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.013090 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.011711 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008482 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009191 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011869 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013053 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008021 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008180 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015575 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018396 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008539 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010130 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011013 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.030329 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.009789 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016338 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007374 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023702 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014796 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010126 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013348 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007191 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007860 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007860 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007191 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007860 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.006780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9743 %
Double Excitation Contribution (+/-): 0.7587 % / 2.2670 %
||T1||/||T2|| : 5.6613
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 | 57 | | -0.579739 |
| 2 2 | 2 1 | 58 | | 0.338054 |
| 3 3 | 1 1 | 72 | | 0.579739 |
| 3 3 | 2 1 | 73 | | -0.338054 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.036335 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.035333 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.035333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034789
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= 0.280564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235835 6.417390
2 0.276383 7.520754
3 0.280556 7.634329
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.984093581589434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2923 %
Double Excitation Contribution (+/-): 1.3330 % / 2.3747 %
||T1||/||T2|| : 5.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.864172 |
| 1 1 | 2 2 | 30 | | -0.353038 |
| 1 1 | 4 2 | 32 | | -0.220394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.038988 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.045280 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.049647 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.045280 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.049647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1269 %
Double Excitation Contribution (+/-): 1.2481 % / 1.6250 %
||T1||/||T2|| : 5.8143
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 | 57 | | 0.566021 |
| 2 2 | 2 1 | 58 | | -0.343801 |
| 3 3 | 1 1 | 72 | | 0.566021 |
| 3 3 | 2 1 | 73 | | -0.343801 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007993 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010127 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.012017 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.008554 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.018584 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.019507 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.010696 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.011695 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.019072 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.020475 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.012424 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.013166 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.012527 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.013960 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.007388 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.008164 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006900 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.014237 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016811 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.008344 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009758 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007993 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010127 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.012017 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.008554 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.018584 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.019507 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.010696 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.011695 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.019072 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.020475 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.012424 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.013166 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.012527 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.013960 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.007388 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.008164 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006900 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.014237 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.016811 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.008344 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009758 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011013 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.030329 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.009789 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016338 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007374 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023702 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014796 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010126 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013348 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.033603 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.028380 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010011 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.031868 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026717 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011711 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008482 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011869 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013053 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015575 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018396 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.028380 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010011 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022379 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.020155 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012898 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009191 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008021 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008180 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008539 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010130 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.031868 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026717 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.020155 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012898 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.013090 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.011711 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008482 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009191 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011869 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013053 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008021 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008180 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015575 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018396 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008539 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010130 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011013 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.030329 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.009789 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016338 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007374 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023702 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014796 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010126 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013348 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007191 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007860 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007860 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007191 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007860 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.006780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9743 %
Double Excitation Contribution (+/-): 0.7587 % / 2.2670 %
||T1||/||T2|| : 5.6613
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 | 57 | | -0.579739 |
| 2 2 | 2 1 | 58 | | 0.338054 |
| 3 3 | 1 1 | 72 | | 0.579739 |
| 3 3 | 2 1 | 73 | | -0.338054 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.036335 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.035333 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.035333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034789
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= 0.276383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235871 6.418379
2 0.276398 7.521161
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.988252411272200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3029 %
Double Excitation Contribution (+/-): 1.3286 % / 2.3685 %
||T1||/||T2|| : 5.1037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.864232 |
| 1 1 | 2 2 | 30 | | -0.353030 |
| 1 1 | 4 2 | 32 | | -0.220404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.038942 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.045197 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.049561 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.045197 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.049561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1328 %
Double Excitation Contribution (+/-): 1.2450 % / 1.6222 %
||T1||/||T2|| : 5.8205
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 | 57 | | 0.566051 |
| 2 2 | 2 1 | 58 | | -0.343798 |
| 3 3 | 1 1 | 72 | | 0.566051 |
| 3 3 | 2 1 | 73 | | -0.343798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007987 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010124 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.011992 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.008541 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.018550 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.019474 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.010681 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.011679 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.019051 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.020453 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.012412 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.013154 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.012517 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.013950 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.007382 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.008159 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006895 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.014234 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016807 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.008342 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009756 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007987 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010124 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.011992 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.008541 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.018550 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.019474 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.010681 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.011679 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.019051 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.020453 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.012412 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.013154 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.012517 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.013950 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.007382 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.008159 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006895 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.014234 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.016807 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.008342 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009756 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.010992 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.030288 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.009779 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016330 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007371 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023696 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014777 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010121 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013345 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.033528 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.028325 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.009992 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.031822 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026675 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011695 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008471 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011861 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013046 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015571 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018390 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.028325 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.009992 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022342 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.020132 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012880 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009180 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008017 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008175 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008537 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010127 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.031822 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026675 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.020132 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012880 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.013084 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.011695 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008471 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009180 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011861 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013046 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008017 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008175 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015571 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018390 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008537 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010127 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.010992 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.030288 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.009779 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016330 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007371 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023696 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014777 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010121 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013345 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007191 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007859 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007859 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007191 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007859 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.006773
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235997 6.421816
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235999 6.421856
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.028651136008520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3889 %
Double Excitation Contribution (+/-): 1.2884 % / 2.3228 %
||T1||/||T2|| : 5.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.864481 |
| 1 1 | 2 2 | 30 | | -0.353336 |
| 1 1 | 4 2 | 32 | | -0.220779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.038654 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.044451 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.048864 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.044451 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.048864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038006
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.306250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2216067887 6.0302274706
2 0.2997101310 8.1555275262
3 0.3048373624 8.2950465899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.043043212605184
@@ 2 2 -106.964939870297925
@@ 2 3 -106.959812638895528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2193 %
Double Excitation Contribution : 9.7807 %
||T1||/||T2|| : 3.0371
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 | 31 | | 0.848023 |
| 1 2 | 2 1 | 32 | | -0.337275 |
| 1 2 | 4 1 | 34 | | -0.202339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071462 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.109714 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071171 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065742 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.097422 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.064234 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.067996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.189968
Printed all double excitations greater than 0.062548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9691 %
Double Excitation Contribution : 9.0309 %
||T1||/||T2|| : 3.1738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.797200 |
| 2 1 | 2 2 | 17 | | -0.468276 |
| 2 1 | 3 2 | 18 | | -0.195219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090594 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089207 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.063252 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.070230 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.061031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190755
Printed all double excitations greater than 0.060103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0317 %
Double Excitation Contribution : 8.9683 %
||T1||/||T2|| : 3.1860
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 | 31 | | 0.280546 |
| 1 2 | 2 1 | 32 | | 0.730901 |
| 1 2 | 3 1 | 33 | | 0.455121 |
| 1 2 | 6 1 | 36 | | 0.199248 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092688 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064341 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190821
Printed all double excitations greater than 0.059894
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= 0.304837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221614 6.030426
2 0.299716 8.155698
3 0.304839 8.295079
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.959811452099672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2257 %
Double Excitation Contribution : 9.7743 %
||T1||/||T2|| : 3.0382
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 | 31 | | 0.848045 |
| 1 2 | 2 1 | 32 | | -0.337308 |
| 1 2 | 4 1 | 34 | | -0.202338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071423 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.109668 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071169 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065708 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.097378 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.064200 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.067972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.189974
Printed all double excitations greater than 0.062528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9744 %
Double Excitation Contribution : 9.0256 %
||T1||/||T2|| : 3.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.797240 |
| 2 1 | 2 2 | 17 | | -0.468268 |
| 2 1 | 3 2 | 18 | | -0.195209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090557 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089170 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.063228 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.070211 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.061027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0369 %
Double Excitation Contribution : 8.9631 %
||T1||/||T2|| : 3.1870
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 | 31 | | 0.280573 |
| 1 2 | 2 1 | 32 | | 0.730926 |
| 1 2 | 3 1 | 33 | | 0.455119 |
| 1 2 | 6 1 | 36 | | 0.199245 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092653 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064334 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.190827
Printed all double excitations greater than 0.059877
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= 0.299716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221629 6.030825
2 0.299727 8.155979
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.964923293841281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2489 %
Double Excitation Contribution : 9.7511 %
||T1||/||T2|| : 3.0422
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 | 31 | | 0.848154 |
| 1 2 | 2 1 | 32 | | -0.337355 |
| 1 2 | 4 1 | 34 | | -0.202351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071293 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.109514 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071172 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065547 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.097200 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.064066 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.067893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9937 %
Double Excitation Contribution : 9.0063 %
||T1||/||T2|| : 3.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.797358 |
| 2 1 | 2 2 | 17 | | -0.468270 |
| 2 1 | 3 2 | 18 | | -0.195213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090416 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089024 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.063133 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.070154 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.061033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190781
Printed all double excitations greater than 0.060021
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221877 6.037571
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221876 6.037566
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 -107.042773518419182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5775 %
Double Excitation Contribution : 9.4225 %
||T1||/||T2|| : 3.1005
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 | 31 | | 0.849642 |
| 1 2 | 2 1 | 32 | | -0.338147 |
| 1 2 | 4 1 | 34 | | -0.202830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069427 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.107358 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071112 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.063295 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.094711 |
| 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.062212 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.066766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190344
Printed all double excitations greater than 0.061392
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.302165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201927687 5.9917500282
2 0.2980900999 8.1114442387
3 0.3013634468 8.2005165372
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.044457232641037
@@ 2 2 -106.966559901356206
@@ 2 3 -106.963286554517794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4417 %
Double Excitation Contribution (+/-): 1.0475 % / 2.5108 %
||T1||/||T2|| : 5.2061
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 | 31 | | 0.866123 |
| 1 2 | 2 1 | 32 | | -0.362038 |
| 1 2 | 4 1 | 34 | | -0.223526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.055121 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.045229 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.049673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7230 %
Double Excitation Contribution (+/-): 0.9983 % / 2.2787 %
||T1||/||T2|| : 5.4328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.803693 |
| 2 1 | 2 2 | 17 | | -0.486643 |
| 2 1 | 3 2 | 18 | | -0.211424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036977 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044687 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040879 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7801 %
Double Excitation Contribution (+/-): 0.9451 % / 2.2748 %
||T1||/||T2|| : 5.4824
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 | 31 | | 0.307447 |
| 1 2 | 2 1 | 32 | | 0.721921 |
| 1 2 | 3 1 | 33 | | 0.464189 |
| 1 2 | 4 1 | 34 | | 0.206115 |
| 1 2 | 6 1 | 36 | | 0.229985 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043136 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035888
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= 0.301363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220184 5.991498
2 0.298082 8.111215
3 0.301355 8.200284
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.963295099997211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4417 %
Double Excitation Contribution (+/-): 1.0475 % / 2.5108 %
||T1||/||T2|| : 5.2061
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 | 31 | | 0.866125 |
| 1 2 | 2 1 | 32 | | -0.362034 |
| 1 2 | 4 1 | 34 | | -0.223525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.055121 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.045229 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.049673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7230 %
Double Excitation Contribution (+/-): 0.9983 % / 2.2787 %
||T1||/||T2|| : 5.4328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.803692 |
| 2 1 | 2 2 | 17 | | -0.486643 |
| 2 1 | 3 2 | 18 | | -0.211424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036977 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044687 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040879 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7801 %
Double Excitation Contribution (+/-): 0.9451 % / 2.2748 %
||T1||/||T2|| : 5.4824
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 | 31 | | 0.307440 |
| 1 2 | 2 1 | 32 | | 0.721924 |
| 1 2 | 3 1 | 33 | | 0.464188 |
| 1 2 | 4 1 | 34 | | 0.206117 |
| 1 2 | 6 1 | 36 | | 0.229986 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043136 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035888
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= 0.298082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220214 5.992326
2 0.298102 8.111779
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.966547612869661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4495 %
Double Excitation Contribution (+/-): 1.0450 % / 2.5056 %
||T1||/||T2|| : 5.2120
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 | 31 | | 0.866165 |
| 1 2 | 2 1 | 32 | | -0.362047 |
| 1 2 | 4 1 | 34 | | -0.223512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.055057 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.045162 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.049606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7293 %
Double Excitation Contribution (+/-): 0.9961 % / 2.2746 %
||T1||/||T2|| : 5.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.803735 |
| 2 1 | 2 2 | 17 | | -0.486650 |
| 2 1 | 3 2 | 18 | | -0.211406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036924 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044631 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040823 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036170
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220401 5.997421
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220403 5.997476
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.044246793880546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5907 %
Double Excitation Contribution (+/-): 0.9953 % / 2.4140 %
||T1||/||T2|| : 5.3228
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 | 31 | | 0.866544 |
| 1 2 | 2 1 | 32 | | -0.362719 |
| 1 2 | 4 1 | 34 | | -0.224077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.053883 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.043763 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.048298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036928
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.306250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2216067887 6.0302274706
2 0.2997101310 8.1555275262
3 0.3048373624 8.2950465899
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.043043212605170
@@ 3 2 -106.964939870297940
@@ 3 3 -106.959812638895514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2193 %
Double Excitation Contribution : 9.7807 %
||T1||/||T2|| : 3.0371
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 | 37 | | 0.848023 |
| 1 3 | 2 1 | 38 | | -0.337275 |
| 1 3 | 4 1 | 40 | | -0.202339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065742 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.097422 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071462 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.109714 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.064234 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.067996 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.189968
Printed all double excitations greater than 0.062548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9691 %
Double Excitation Contribution : 9.0309 %
||T1||/||T2|| : 3.1738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.797200 |
| 3 1 | 2 2 | 17 | | -0.468276 |
| 3 1 | 3 2 | 18 | | -0.195219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089207 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090594 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.063252 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.070230 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.061031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190755
Printed all double excitations greater than 0.060103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0317 %
Double Excitation Contribution : 8.9683 %
||T1||/||T2|| : 3.1860
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 | 37 | | 0.280546 |
| 1 3 | 2 1 | 38 | | 0.730901 |
| 1 3 | 3 1 | 39 | | 0.455121 |
| 1 3 | 6 1 | 42 | | 0.199248 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079335 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092688 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.190821
Printed all double excitations greater than 0.059894
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= 0.304837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221614 6.030426
2 0.299716 8.155698
3 0.304839 8.295079
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.959811452099657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2257 %
Double Excitation Contribution : 9.7743 %
||T1||/||T2|| : 3.0382
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 | 37 | | 0.848045 |
| 1 3 | 2 1 | 38 | | -0.337308 |
| 1 3 | 4 1 | 40 | | -0.202338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065708 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.097378 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071423 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.109668 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.064200 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.067972 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.189974
Printed all double excitations greater than 0.062528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9744 %
Double Excitation Contribution : 9.0256 %
||T1||/||T2|| : 3.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.797240 |
| 3 1 | 2 2 | 17 | | -0.468268 |
| 3 1 | 3 2 | 18 | | -0.195209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089170 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090557 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.063228 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.070211 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.061027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0369 %
Double Excitation Contribution : 8.9631 %
||T1||/||T2|| : 3.1870
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 | 37 | | 0.280573 |
| 1 3 | 2 1 | 38 | | 0.730926 |
| 1 3 | 3 1 | 39 | | 0.455119 |
| 1 3 | 6 1 | 42 | | 0.199245 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079305 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092653 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.190827
Printed all double excitations greater than 0.059877
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= 0.299716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221629 6.030825
2 0.299727 8.155979
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.964923293841281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2489 %
Double Excitation Contribution : 9.7511 %
||T1||/||T2|| : 3.0422
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 | 37 | | 0.848154 |
| 1 3 | 2 1 | 38 | | -0.337355 |
| 1 3 | 4 1 | 40 | | -0.202351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065547 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.097200 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071293 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.109514 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.064066 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.067893 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9937 %
Double Excitation Contribution : 9.0063 %
||T1||/||T2|| : 3.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.797358 |
| 3 1 | 2 2 | 17 | | -0.468270 |
| 3 1 | 3 2 | 18 | | -0.195213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089024 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090416 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.063133 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.070154 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.061033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.190781
Printed all double excitations greater than 0.060021
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221877 6.037571
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221876 6.037566
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 -107.042773518419153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5775 %
Double Excitation Contribution : 9.4225 %
||T1||/||T2|| : 3.1005
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 | 37 | | 0.849642 |
| 1 3 | 2 1 | 38 | | -0.338147 |
| 1 3 | 4 1 | 40 | | -0.202830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.063295 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.094711 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069427 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.107358 |
| 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.062212 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.066766 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190344
Printed all double excitations greater than 0.061392
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.302165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201927687 5.9917500282
2 0.2980900999 8.1114442387
3 0.3013634468 8.2005165372
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.044457232641008
@@ 3 2 -106.966559901356206
@@ 3 3 -106.963286554517779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4417 %
Double Excitation Contribution (+/-): 1.0475 % / 2.5108 %
||T1||/||T2|| : 5.2061
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 | 37 | | 0.866123 |
| 1 3 | 2 1 | 38 | | -0.362038 |
| 1 3 | 4 1 | 40 | | -0.223526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.049673 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.055121 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.045229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7230 %
Double Excitation Contribution (+/-): 0.9983 % / 2.2787 %
||T1||/||T2|| : 5.4328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.803693 |
| 3 1 | 2 2 | 17 | | -0.486643 |
| 3 1 | 3 2 | 18 | | -0.211424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044845 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036977 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044687 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7801 %
Double Excitation Contribution (+/-): 0.9451 % / 2.2748 %
||T1||/||T2|| : 5.4824
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 | 37 | | 0.307447 |
| 1 3 | 2 1 | 38 | | 0.721921 |
| 1 3 | 3 1 | 39 | | 0.464189 |
| 1 3 | 4 1 | 40 | | 0.206115 |
| 1 3 | 6 1 | 42 | | 0.229985 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039328 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035888
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= 0.301363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220184 5.991498
2 0.298082 8.111215
3 0.301355 8.200284
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.963295099997183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4417 %
Double Excitation Contribution (+/-): 1.0475 % / 2.5108 %
||T1||/||T2|| : 5.2061
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 | 37 | | 0.866125 |
| 1 3 | 2 1 | 38 | | -0.362034 |
| 1 3 | 4 1 | 40 | | -0.223525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.049673 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.055121 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.045229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7230 %
Double Excitation Contribution (+/-): 0.9983 % / 2.2787 %
||T1||/||T2|| : 5.4328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.803692 |
| 3 1 | 2 2 | 17 | | -0.486643 |
| 3 1 | 3 2 | 18 | | -0.211424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044845 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036977 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044687 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7801 %
Double Excitation Contribution (+/-): 0.9451 % / 2.2748 %
||T1||/||T2|| : 5.4824
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 | 37 | | 0.307440 |
| 1 3 | 2 1 | 38 | | 0.721924 |
| 1 3 | 3 1 | 39 | | 0.464188 |
| 1 3 | 4 1 | 40 | | 0.206117 |
| 1 3 | 6 1 | 42 | | 0.229986 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039328 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035888
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= 0.298082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220214 5.992326
2 0.298102 8.111779
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.966547612869661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4495 %
Double Excitation Contribution (+/-): 1.0450 % / 2.5056 %
||T1||/||T2|| : 5.2120
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 | 37 | | 0.866165 |
| 1 3 | 2 1 | 38 | | -0.362047 |
| 1 3 | 4 1 | 40 | | -0.223512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.049606 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.055057 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.045162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7293 %
Double Excitation Contribution (+/-): 0.9961 % / 2.2746 %
||T1||/||T2|| : 5.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.803735 |
| 3 1 | 2 2 | 17 | | -0.486650 |
| 3 1 | 3 2 | 18 | | -0.211406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044788 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036924 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044631 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036170
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220401 5.997421
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220403 5.997476
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.044246793880532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5907 %
Double Excitation Contribution (+/-): 0.9953 % / 2.4140 %
||T1||/||T2|| : 5.3228
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 | 37 | | 0.866544 |
| 1 3 | 2 1 | 38 | | -0.362719 |
| 1 3 | 4 1 | 40 | | -0.224077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.048298 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.053883 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.043763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196561
Printed all double excitations greater than 0.036928
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.366251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2823142555 7.6821616736
2 0.2836748378 7.7191850028
3 0.3639388065 9.9032786912
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.982335745825793
@@ 4 2 -106.980975163468841
@@ 4 3 -106.900711194846650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6100 %
Double Excitation Contribution : 9.3900 %
||T1||/||T2|| : 3.1064
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 | 28 | | 0.567602 |
| 2 3 | 2 1 | 29 | | -0.322514 |
| 3 2 | 1 1 | 13 | | 0.567602 |
| 3 2 | 2 1 | 14 | | -0.322514 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.065026 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.072157 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.072157 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.065026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.190379
Printed all double excitations greater than 0.061286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7928 %
Double Excitation Contribution : 9.2072 %
||T1||/||T2|| : 3.1402
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 | 28 | | -0.569807 |
| 2 3 | 2 1 | 29 | | 0.321005 |
| 3 2 | 1 1 | 13 | | 0.569810 |
| 3 2 | 2 1 | 14 | | -0.321006 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.065260 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071822 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.071821 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6579 %
Double Excitation Contribution : 9.3421 %
||T1||/||T2|| : 3.1152
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 | 28 | | 0.347430 |
| 2 3 | 2 1 | 29 | | 0.554123 |
| 3 2 | 1 1 | 13 | | 0.347590 |
| 3 2 | 2 1 | 14 | | 0.554382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.068876 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.061566 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.068844 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.061537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190429
Printed all double excitations greater than 0.061130
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= 0.363939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282322 7.682385
2 0.283684 7.719433
3 0.363949 9.903549
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.900701244353087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6188 %
Double Excitation Contribution : 9.3812 %
||T1||/||T2|| : 3.1080
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 | 28 | | 0.567633 |
| 2 3 | 2 1 | 29 | | -0.322533 |
| 3 2 | 1 1 | 13 | | 0.567633 |
| 3 2 | 2 1 | 14 | | -0.322533 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064984 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.072115 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.072115 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.064984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.190388
Printed all double excitations greater than 0.061258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8020 %
Double Excitation Contribution : 9.1980 %
||T1||/||T2|| : 3.1420
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 | 28 | | -0.569857 |
| 2 3 | 2 1 | 29 | | 0.320993 |
| 3 2 | 1 1 | 13 | | 0.569857 |
| 3 2 | 2 1 | 14 | | -0.320993 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.065217 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071781 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.071781 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.190580
Printed all double excitations greater than 0.060657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6673 %
Double Excitation Contribution : 9.3327 %
||T1||/||T2|| : 3.1169
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 | 28 | | 0.347455 |
| 2 3 | 2 1 | 29 | | 0.554150 |
| 3 2 | 1 1 | 13 | | 0.347615 |
| 3 2 | 2 1 | 14 | | 0.554408 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.068839 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.061526 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.068807 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.061498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.190439
Printed all double excitations greater than 0.061099
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= 0.283684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282472 7.686454
2 0.283820 7.723141
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= 0.283820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282472 7.686452
2 0.283820 7.723139
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 -106.980829861578641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9109 %
Double Excitation Contribution : 9.0891 %
||T1||/||T2|| : 3.1626
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 | 28 | | 0.568616 |
| 2 3 | 2 1 | 29 | | -0.322901 |
| 3 2 | 1 1 | 13 | | 0.568616 |
| 3 2 | 2 1 | 14 | | -0.322901 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063434 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070730 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070730 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.190694
Printed all double excitations greater than 0.060296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1025 %
Double Excitation Contribution : 8.8975 %
||T1||/||T2|| : 3.1999
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 | 28 | | -0.570874 |
| 2 3 | 2 1 | 29 | | 0.321332 |
| 3 2 | 1 1 | 13 | | 0.570874 |
| 3 2 | 2 1 | 14 | | -0.321332 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063644 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070369 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.070369 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.063644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.190895
Printed all double excitations greater than 0.059657
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282473 7.686475
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.982177250832166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9109 %
Double Excitation Contribution : 9.0891 %
||T1||/||T2|| : 3.1626
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 | 28 | | 0.568616 |
| 2 3 | 2 1 | 29 | | -0.322901 |
| 3 2 | 1 1 | 13 | | 0.568616 |
| 3 2 | 2 1 | 14 | | -0.322901 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063434 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070730 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070730 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.190694
Printed all double excitations greater than 0.060296
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.365420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2804643715 7.6318237708
2 0.2834997808 7.7144214601
3 0.3633832696 9.8881617648
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.984185629772398
@@ 4 2 -106.981150220449592
@@ 4 3 -106.901266731690015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8530 %
Double Excitation Contribution (+/-): 0.7919 % / 2.3551 %
||T1||/||T2|| : 5.5477
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 | 28 | | 0.579627 |
| 2 3 | 2 1 | 29 | | -0.337576 |
| 3 2 | 1 1 | 13 | | 0.579627 |
| 3 2 | 2 1 | 14 | | -0.337576 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036415 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7386 %
Double Excitation Contribution (+/-): 0.8264 % / 2.4350 %
||T1||/||T2|| : 5.4462
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 | 28 | | -0.587890 |
| 2 3 | 2 1 | 29 | | 0.331231 |
| 3 2 | 1 1 | 13 | | 0.587889 |
| 3 2 | 2 1 | 14 | | -0.331230 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037380 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5169 %
Double Excitation Contribution (+/-): 1.0353 % / 2.4478 %
||T1||/||T2|| : 5.2640
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 | 28 | | 0.367569 |
| 2 3 | 2 1 | 29 | | 0.564523 |
| 3 2 | 1 1 | 13 | | 0.367352 |
| 3 2 | 2 1 | 14 | | 0.564175 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007777 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007852 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007857 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007781 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010632 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016512 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012392 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.034742 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012316 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017009 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023522 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008123 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.012946 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.013353 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011811 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012923 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008482 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009581 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009609 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011497 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.030242 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014748 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021862 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022104 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009761 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008435 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011127 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013238 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008912 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.009606 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.018168 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.020166 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.019016 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.021533 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012286 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.014208 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007536 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.013982 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.016974 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.018605 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019427 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.026513 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.030868 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010981 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011565 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014017 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015169 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018389 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013192 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015401 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024352 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007808 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008229 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010346 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.019336 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021519 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.012954 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013360 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011818 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012930 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008487 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009586 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009614 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011504 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015409 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024366 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.007812 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010639 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016522 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008918 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.009612 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.018179 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.020179 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.019027 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.021546 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.012293 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.014217 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007540 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.019347 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021533 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.034763 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012324 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017020 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023537 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008128 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012399 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008234 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010352 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.013991 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.016984 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014756 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022118 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008440 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013246 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013200 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.030260 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.018616 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019439 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.030887 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010988 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014026 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018400 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.021875 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.026529 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009767 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011572 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011134 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.007465
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= 0.363383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280443 7.631253
2 0.283478 7.713834
3 0.363394 9.888451
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.901256100217225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8532 %
Double Excitation Contribution (+/-): 0.7918 % / 2.3550 %
||T1||/||T2|| : 5.5478
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 | 28 | | 0.579614 |
| 2 3 | 2 1 | 29 | | -0.337595 |
| 3 2 | 1 1 | 13 | | 0.579614 |
| 3 2 | 2 1 | 14 | | -0.337595 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036412 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7386 %
Double Excitation Contribution (+/-): 0.8264 % / 2.4350 %
||T1||/||T2|| : 5.4462
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 | 28 | | -0.587889 |
| 2 3 | 2 1 | 29 | | 0.331230 |
| 3 2 | 1 1 | 13 | | 0.587889 |
| 3 2 | 2 1 | 14 | | -0.331230 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037380 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5206 %
Double Excitation Contribution (+/-): 1.0340 % / 2.4454 %
||T1||/||T2|| : 5.2669
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 | 28 | | 0.367584 |
| 2 3 | 2 1 | 29 | | 0.564531 |
| 3 2 | 1 1 | 13 | | 0.367368 |
| 3 2 | 2 1 | 14 | | 0.564184 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007776 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007851 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007856 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007781 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010629 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016510 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012377 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.034726 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012311 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017006 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023521 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008118 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.012933 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.013340 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011804 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012915 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008478 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009577 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009607 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011495 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.030212 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014734 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021845 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022090 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009757 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008433 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011126 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013238 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008903 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.009597 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.018152 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.020151 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.019004 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.021523 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012281 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.014203 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007533 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.013980 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.016971 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.018588 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019411 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.026493 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.030848 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010975 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011562 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014014 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015168 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018387 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013177 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015386 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024337 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007805 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008228 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010346 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.019318 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021502 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.012941 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013348 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011811 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012923 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008483 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009583 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009612 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011502 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015394 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024351 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.007810 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010635 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016520 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008909 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.009603 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.018163 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.020164 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.019016 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.021536 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.012289 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.014212 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007538 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.019330 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021516 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.034748 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012318 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017016 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023536 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008123 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012384 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008233 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010352 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.013988 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.016982 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014743 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022103 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008438 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013246 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013185 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.030230 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.018599 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019423 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.030867 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010982 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014022 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018399 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.021858 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.026509 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009763 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011569 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011132 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.007461
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= 0.283478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280569 7.634680
2 0.283642 7.718300
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= 0.283642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280571 7.634724
2 0.283644 7.718344
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 -106.981006071516745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9713 %
Double Excitation Contribution (+/-): 0.7596 % / 2.2691 %
||T1||/||T2|| : 5.6584
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 | 28 | | 0.579969 |
| 2 3 | 2 1 | 29 | | -0.337723 |
| 3 2 | 1 1 | 13 | | 0.579969 |
| 3 2 | 2 1 | 14 | | -0.337723 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035642 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8589 %
Double Excitation Contribution (+/-): 0.7923 % / 2.3488 %
||T1||/||T2|| : 5.5530
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 | 28 | | -0.588319 |
| 2 3 | 2 1 | 29 | | 0.331302 |
| 3 2 | 1 1 | 13 | | 0.588319 |
| 3 2 | 2 1 | 14 | | -0.331302 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036601 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196834
Printed all double excitations greater than 0.035446
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280568 7.634644
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.984082002598925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9747 %
Double Excitation Contribution (+/-): 0.7586 % / 2.2666 %
||T1||/||T2|| : 5.6617
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 | 28 | | 0.579988 |
| 2 3 | 2 1 | 29 | | -0.337716 |
| 3 2 | 1 1 | 13 | | 0.579988 |
| 3 2 | 2 1 | 14 | | -0.337717 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035610 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.034787
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9767383887
Total MP2 energy: -107.2590299353
Total CC2 energy: -107.2637950479
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2020575 | 5.49826 | 44346.498 | 91.54 |
| ^1A1 | 2 | 0.2500597 | 6.80447 | 54881.767 | 91.91 |
| ^1A1 | 3 | 0.2545192 | 6.92582 | 55860.506 | 90.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2008386 | 5.46510 | 44078.975 | 96.70 |
| ^3A1 | 2 | 0.2461067 | 6.69690 | 54014.167 | 97.18 |
| ^3A1 | 3 | 0.2491781 | 6.78048 | 54688.267 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1869373 | 5.08682 | 41027.996 | 91.32 |
| ^1B1 | 2 | 0.2658594 | 7.23440 | 58349.395 | 91.73 |
| ^1B1 | 3 | 0.2704321 | 7.35883 | 59352.989 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1865184 | 5.07542 | 40936.065 | 96.80 |
| ^3B1 | 2 | 0.2649851 | 7.21061 | 58157.500 | 96.88 |
| ^3B1 | 3 | 0.2678499 | 7.28857 | 58786.255 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1869373 | 5.08682 | 41027.996 | 91.32 |
| ^1B2 | 2 | 0.2658594 | 7.23440 | 58349.395 | 91.73 |
| ^1B2 | 3 | 0.2704321 | 7.35883 | 59352.989 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1865184 | 5.07542 | 40936.065 | 96.80 |
| ^3B2 | 2 | 0.2649851 | 7.21061 | 58157.500 | 96.88 |
| ^3B2 | 3 | 0.2678499 | 7.28857 | 58786.255 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2500594 | 6.80446 | 54881.685 | 91.45 |
| ^1A2 | 2 | 0.2513592 | 6.83983 | 55166.976 | 91.74 |
| ^1A2 | 3 | 0.3257466 | 8.86401 | 71493.105 | 91.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2491801 | 6.78054 | 54688.715 | 97.04 |
| ^3A2 | 2 | 0.2510999 | 6.83277 | 55110.048 | 96.90 |
| ^3A2 | 3 | 0.3254210 | 8.85516 | 71421.659 | 96.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0617375360
2 ^1A1 -107.0137353179
3 ^1A1 -107.0092758542
1 ^3A1 -107.0629564593
2 ^3A1 -107.0176883915
3 ^3A1 -107.0146169646
1 ^1B1 -107.0768577429
2 ^1B1 -106.9979356390
3 ^1B1 -106.9933629287
1 ^3B1 -107.0772766096
2 ^3B1 -106.9988099791
3 ^3B1 -106.9959451604
1 ^1B2 -107.0768577429
2 ^1B2 -106.9979356390
3 ^1B2 -106.9933629287
1 ^3B2 -107.0772766096
2 ^3B2 -106.9988099791
3 ^3B2 -106.9959451604
1 ^1A2 -107.0137356894
2 ^1A2 -107.0124358093
3 ^1A2 -106.9380484883
1 ^3A2 -107.0146149273
2 ^3A2 -107.0126951901
3 ^3A2 -106.9383740233
Total SCF energy: -106.9767383887
Total RSTAR energy: -107.2637950479
Total CCSD energy: -107.2555198052
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2430975 | 6.61502 | 53353.736 | 95.22 |
| ^1A1 | 2 | 0.2841723 | 7.73272 | 62368.604 | 95.14 |
| ^1A1 | 3 | 0.2996730 | 8.15452 | 65770.618 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2394913 | 6.51689 | 52562.256 | 98.36 |
| ^3A1 | 2 | 0.2763129 | 7.51886 | 60643.674 | 98.53 |
| ^3A1 | 3 | 0.2813506 | 7.65594 | 61749.310 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2252625 | 6.12971 | 49439.414 | 95.02 |
| ^1B1 | 2 | 0.3025571 | 8.23300 | 66403.606 | 95.22 |
| ^1B1 | 3 | 0.3062504 | 8.33350 | 67214.185 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2228997 | 6.06541 | 48920.833 | 98.35 |
| ^3B1 | 2 | 0.3000849 | 8.16572 | 65861.011 | 98.42 |
| ^3B1 | 3 | 0.3021650 | 8.22233 | 66317.544 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2252625 | 6.12971 | 49439.414 | 95.02 |
| ^1B2 | 2 | 0.3025571 | 8.23300 | 66403.606 | 95.22 |
| ^1B2 | 3 | 0.3062504 | 8.33350 | 67214.185 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2228997 | 6.06541 | 48920.833 | 98.35 |
| ^3B2 | 2 | 0.3000849 | 8.16572 | 65861.011 | 98.42 |
| ^3B2 | 3 | 0.3021650 | 8.22233 | 66317.544 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2841719 | 7.73271 | 62368.514 | 94.96 |
| ^1A2 | 2 | 0.2854199 | 7.76667 | 62642.432 | 95.19 |
| ^1A2 | 3 | 0.3662506 | 9.96619 | 80382.716 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2813509 | 7.65595 | 61749.394 | 98.45 |
| ^3A2 | 2 | 0.2850273 | 7.75599 | 62556.252 | 98.38 |
| ^3A2 | 3 | 0.3654200 | 9.94358 | 80200.411 | 98.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0124222925
2 ^1A1 -106.9713475336
3 ^1A1 -106.9558468160
1 ^3A1 -107.0160285428
2 ^3A1 -106.9792068941
3 ^3A1 -106.9741692458
1 ^1B1 -107.0302572587
2 ^1B1 -106.9529627116
3 ^1B1 -106.9492694415
1 ^3B1 -107.0326200849
2 ^3B1 -106.9554349542
3 ^3B1 -106.9533548378
1 ^1B2 -107.0302572587
2 ^1B2 -106.9529627116
3 ^1B2 -106.9492694415
1 ^3B2 -107.0326200849
2 ^3B2 -106.9554349542
3 ^3B2 -106.9533548378
1 ^1A2 -106.9713479438
2 ^1A2 -106.9700998828
3 ^1A2 -106.8892692007
1 ^3A2 -106.9741688634
2 ^3A2 -106.9704925482
3 ^3A2 -106.8900998400
Total SCF energy: -106.9767383887
Total RSTAR energy: -107.2555198052
Total CC3 energy: -107.2646500013
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2384208 | 6.48776 | 52327.319 | 90.57 |
| ^1A1 | 2 | 0.2824727 | 7.68647 | 61995.583 | 91.35 |
| ^1A1 | 3 | 0.2938201 | 7.99525 | 64486.056 | 89.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2359989 | 6.42186 | 51795.763 | 96.39 |
| ^3A1 | 2 | 0.2763976 | 7.52116 | 60662.259 | 97.13 |
| ^3A1 | 3 | 0.2805564 | 7.63433 | 61575.016 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2218765 | 6.03757 | 48696.259 | 90.58 |
| ^1B1 | 2 | 0.2997267 | 8.15598 | 65782.408 | 90.99 |
| ^1B1 | 3 | 0.3048385 | 8.29508 | 66904.328 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2204032 | 5.99748 | 48372.912 | 96.59 |
| ^3B1 | 2 | 0.2981024 | 8.11178 | 65425.911 | 96.73 |
| ^3B1 | 3 | 0.3013549 | 8.20028 | 66139.755 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2218765 | 6.03757 | 48696.259 | 90.58 |
| ^1B2 | 2 | 0.2997267 | 8.15598 | 65782.408 | 90.99 |
| ^1B2 | 3 | 0.3048385 | 8.29508 | 66904.328 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2204032 | 5.99748 | 48372.912 | 96.59 |
| ^3B2 | 2 | 0.2981024 | 8.11178 | 65425.911 | 96.73 |
| ^3B2 | 3 | 0.3013549 | 8.20028 | 66139.755 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2824728 | 7.68647 | 61995.602 | 90.91 |
| ^1A2 | 2 | 0.2838201 | 7.72314 | 62291.320 | 91.10 |
| ^1A2 | 3 | 0.3639488 | 9.90355 | 79877.519 | 90.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2805680 | 7.63464 | 61577.558 | 96.97 |
| ^3A2 | 2 | 0.2836439 | 7.71834 | 62252.646 | 96.86 |
| ^3A2 | 3 | 0.3633939 | 9.88845 | 79755.742 | 96.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0262291930
2 ^1A1 -106.9821773377
3 ^1A1 -106.9708299094
1 ^3A1 -107.0286511360
2 ^3A1 -106.9882524113
3 ^3A1 -106.9840935816
1 ^1B1 -107.0427735184
2 ^1B1 -106.9649232938
3 ^1B1 -106.9598114521
1 ^3B1 -107.0442467939
2 ^3B1 -106.9665476129
3 ^3B1 -106.9632951000
1 ^1B2 -107.0427735184
2 ^1B2 -106.9649232938
3 ^1B2 -106.9598114521
1 ^3B2 -107.0442467939
2 ^3B2 -106.9665476129
3 ^3B2 -106.9632951000
1 ^1A2 -106.9821772508
2 ^1A2 -106.9808298616
3 ^1A2 -106.9007012444
1 ^3A2 -106.9840820026
2 ^3A2 -106.9810060715
3 ^3A2 -106.9012561002
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6296.297 764.106
Date and time (Linux) : Wed Oct 9 17:27:34 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 44 minutes 58 seconds
Total wall time used in DALTON: 12 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 17:27:34 2019
Host name : nazare070.cluster
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