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BSE-PES/Data/diatomics/LIF/TZ/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 16:53:37 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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: 1.09 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 16:53:37 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.35 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 : 0.570 0.078
.-----------------------------------.
| --- 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 16:53:37 2019
Host name : nazare078.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 : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:53:37 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2900951663240079
Iter. 1: Coupled cluster CC2 energy : -107.2898838347606727
Iter. 2: Coupled cluster CC2 energy : -107.2935673469204119
Iter. 3: Coupled cluster CC2 energy : -107.2950512839331907
Iter. 4: Coupled cluster CC2 energy : -107.2949617497690440
Iter. 5: Coupled cluster CC2 energy : -107.2949302719572984
Iter. 6: Coupled cluster CC2 energy : -107.2949832539197388
Iter. 7: Coupled cluster CC2 energy : -107.2949909930918153
Iter. 8: Coupled cluster CC2 energy : -107.2949883510123072
Iter. 9: Coupled cluster CC2 energy : -107.2949883655184777
Iter. 10: Coupled cluster CC2 energy : -107.2949881158266123
Iter. 11: Coupled cluster CC2 energy : -107.2949880136908405
Iter. 12: Coupled cluster CC2 energy : -107.2949880137088599
CC2 energy converged to within 0.10D-07 is -107.294988013709
Final 2-norm of the CC vector function: 4.20352555D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9767383887
Total MP2 energy: -107.2900951663
Total CC2 energy: -107.2949880137
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2009951434 5.4693560700
2 0.2497125749 6.7950248168
3 0.2541972797 6.9170598432
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.093992870358775
@@ 1 2 -107.045275438839795
@@ 1 3 -107.040790734003821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5230 %
Double Excitation Contribution : 8.4770 %
||T1||/||T2|| : 3.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.876233 |
| 1 1 | 2 4 | 86 | | -0.303897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.071991 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.074519 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065988 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060569 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.090159 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.061939 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060569 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.090159 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.061939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.191335
Printed all double excitations greater than 0.058231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9038 %
Double Excitation Contribution : 8.0962 %
||T1||/||T2|| : 3.3692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.600157 |
| 2 2 | 2 1 | 114 | | 0.289501 |
| 3 3 | 1 1 | 128 | | 0.600157 |
| 3 3 | 2 1 | 129 | | -0.289501 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064735 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.075187 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.058780 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.058780 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064735 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.075187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191733
Printed all double excitations greater than 0.056908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6206 %
Double Excitation Contribution : 9.3794 %
||T1||/||T2|| : 3.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.615177 |
| 2 2 | 2 1 | 114 | | -0.259248 |
| 3 3 | 1 1 | 128 | | 0.615177 |
| 3 3 | 2 1 | 129 | | -0.259248 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064741 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.075740 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.076613 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.065034 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.065034 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064741 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.075740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.190390
Printed all double excitations greater than 0.061252
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1998049421 5.4369690479
2 0.2457251167 6.6865205607
3 0.2488194903 6.7707227496
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.095183071559873
@@ 1 2 -107.049262897002251
@@ 1 3 -107.046168523405967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6886 %
Double Excitation Contribution (+/-): 1.2045 % / 2.1069 %
||T1||/||T2|| : 5.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.892718 |
| 1 1 | 2 4 | 86 | | -0.319542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.037120 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042048 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.045833 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042048 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.045833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1826 %
Double Excitation Contribution (+/-): 1.1660 % / 1.6514 %
||T1||/||T2|| : 5.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.601713 |
| 2 2 | 2 1 | 114 | | -0.310268 |
| 3 3 | 1 1 | 128 | | 0.601713 |
| 3 3 | 2 1 | 129 | | -0.310268 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0362 %
Double Excitation Contribution (+/-): 0.8830 % / 2.0809 %
||T1||/||T2|| : 5.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.612010 |
| 2 2 | 2 1 | 114 | | -0.301204 |
| 3 3 | 1 1 | 128 | | -0.612010 |
| 3 3 | 2 1 | 129 | | 0.301204 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034431
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1862685172 5.0686241884
2 0.2651725239 7.2157114296
3 0.2703876294 7.3576216682
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.108719496486430
@@ 2 2 -107.029815489814737
@@ 2 3 -107.024600384346414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2946 %
Double Excitation Contribution : 8.7054 %
||T1||/||T2|| : 3.2384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.873557 |
| 1 2 | 2 1 | 62 | | -0.307755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.059225 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.063987 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.061077 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.089279 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.061631 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.064428 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072751 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.102633 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.191096
Printed all double excitations greater than 0.059010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7167 %
Double Excitation Contribution : 8.2833 %
||T1||/||T2|| : 3.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.843623 |
| 2 1 | 2 4 | 47 | | -0.417784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063834 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058008 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089194 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.060469 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.087417 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.060390 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.064972 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.068130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7894 %
Double Excitation Contribution : 8.2106 %
||T1||/||T2|| : 3.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.250022 |
| 1 2 | 2 1 | 62 | | 0.783032 |
| 1 2 | 3 1 | 63 | | 0.415080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.094597 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065710 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079814 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.057965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057308
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1858913301 5.0583604049
2 0.2643233639 7.1926046112
3 0.2678039205 7.2873153740
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.109096683601337
@@ 2 2 -107.030664649790793
@@ 2 3 -107.027184093195785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution (+/-): 1.0302 % / 2.1822 %
||T1||/||T2|| : 5.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.893847 |
| 1 2 | 2 1 | 62 | | -0.325899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042017 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.045624 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.051703 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.035896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8727 %
Double Excitation Contribution (+/-): 1.0537 % / 2.0736 %
||T1||/||T2|| : 5.5657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.855821 |
| 2 1 | 2 4 | 47 | | -0.433648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.039483 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044616 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040694 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9588 %
Double Excitation Contribution (+/-): 0.9817 % / 2.0595 %
||T1||/||T2|| : 5.6464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.269044 |
| 1 2 | 2 1 | 62 | | 0.783665 |
| 1 2 | 3 1 | 63 | | 0.425943 |
| 1 2 | 4 1 | 64 | | 0.200151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043759 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | 0.035205 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1862685172 5.0686241884
2 0.2651725239 7.2157114296
3 0.2703876294 7.3576216682
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.108719496486430
@@ 3 2 -107.029815489814737
@@ 3 3 -107.024600384346428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2946 %
Double Excitation Contribution : 8.7054 %
||T1||/||T2|| : 3.2384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.873557 |
| 1 3 | 2 1 | 68 | | -0.307755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.059225 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.064428 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072751 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.102633 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070161 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.063987 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.061077 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.089279 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.061631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.191096
Printed all double excitations greater than 0.059010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7167 %
Double Excitation Contribution : 8.2833 %
||T1||/||T2|| : 3.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.843623 |
| 3 1 | 2 4 | 47 | | -0.417784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063834 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.087417 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.060390 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058008 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089194 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.060469 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.064972 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.068130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191538
Printed all double excitations greater than 0.057561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7894 %
Double Excitation Contribution : 8.2106 %
||T1||/||T2|| : 3.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.250022 |
| 1 3 | 2 1 | 68 | | 0.783032 |
| 1 3 | 3 1 | 69 | | 0.415080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079814 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.057965 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.094597 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057308
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1858913301 5.0583604049
2 0.2643233639 7.1926046112
3 0.2678039205 7.2873153740
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.109096683601337
@@ 3 2 -107.030664649790793
@@ 3 3 -107.027184093195785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution (+/-): 1.0302 % / 2.1822 %
||T1||/||T2|| : 5.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.893847 |
| 1 3 | 2 1 | 68 | | -0.325899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.051703 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.035896 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.045624 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8727 %
Double Excitation Contribution (+/-): 1.0537 % / 2.0736 %
||T1||/||T2|| : 5.5657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.855821 |
| 3 1 | 2 4 | 47 | | -0.433648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044251 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039483 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044616 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9588 %
Double Excitation Contribution (+/-): 0.9817 % / 2.0595 %
||T1||/||T2|| : 5.6464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.269044 |
| 1 3 | 2 1 | 68 | | 0.783665 |
| 1 3 | 3 1 | 69 | | 0.425943 |
| 1 3 | 4 1 | 70 | | 0.200151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039730 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043759 |
| 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | -0.035205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2497121765 6.7950139770
2 0.2510107395 6.8303496730
3 0.3253183782 8.8523633790
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.045275837194239
@@ 4 2 -107.043977274220524
@@ 4 3 -106.969669635538494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4410 %
Double Excitation Contribution : 8.5590 %
||T1||/||T2|| : 3.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.598739 |
| 2 3 | 2 1 | 41 | | -0.288823 |
| 3 2 | 1 1 | 25 | | 0.598546 |
| 3 2 | 2 1 | 26 | | -0.288727 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070749 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.062856 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.062876 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.191250
Printed all double excitations greater than 0.058511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7334 %
Double Excitation Contribution : 8.2666 %
||T1||/||T2|| : 3.3312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.601237 |
| 2 3 | 2 1 | 41 | | 0.286357 |
| 3 2 | 1 1 | 25 | | 0.601458 |
| 3 2 | 2 1 | 26 | | -0.286460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070472 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063003 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.062979 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.070444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.191555
Printed all double excitations greater than 0.057503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2417 %
Double Excitation Contribution : 8.7583 %
||T1||/||T2|| : 3.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.298498 |
| 2 3 | 2 1 | 41 | | 0.588174 |
| 3 2 | 1 1 | 25 | | 0.298661 |
| 3 2 | 2 1 | 26 | | 0.588491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.060532 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.060498 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.068188 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.068227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.191041
Printed all double excitations greater than 0.059189
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2488215923 6.7707799470
2 0.2507487518 6.8232206250
3 0.3249974942 8.8436316818
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.046166421438841
@@ 4 2 -107.044239261923209
@@ 4 3 -106.969990519514099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0361 %
Double Excitation Contribution (+/-): 0.8829 % / 2.0809 %
||T1||/||T2|| : 5.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.612079 |
| 2 3 | 2 1 | 41 | | -0.301217 |
| 3 2 | 1 1 | 25 | | 0.611967 |
| 3 2 | 2 1 | 26 | | -0.301162 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035587 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8983 %
Double Excitation Contribution (+/-): 0.9110 % / 2.1907 %
||T1||/||T2|| : 5.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.617682 |
| 2 3 | 2 1 | 41 | | 0.294513 |
| 3 2 | 1 1 | 25 | | 0.617852 |
| 3 2 | 2 1 | 26 | | -0.294591 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036431 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6785 %
Double Excitation Contribution (+/-): 1.0627 % / 2.2588 %
||T1||/||T2|| : 5.3951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.313639 |
| 2 3 | 2 1 | 41 | | 0.600936 |
| 3 2 | 1 1 | 25 | | 0.313626 |
| 3 2 | 2 1 | 26 | | 0.600890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011824 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014097 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020861 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008210 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014202 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.008942 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.011742 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008089 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.009223 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.017731 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.019835 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007293 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007983 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.019690 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.021396 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019211 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018809 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.027109 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.030521 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010280 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013190 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013997 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.019948 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.021168 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.010778 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.011129 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010217 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010660 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008019 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008565 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010683 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011455 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008209 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014201 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | -0.007483 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008499 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027043 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019216 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018811 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.030521 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010280 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013999 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.021171 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010387 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027039 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012301 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017955 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018448 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011570 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012648 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013961 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014833 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007668 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008534 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.018537 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.019799 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010383 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012300 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018451 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.008943 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.011743 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.021418 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021094 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.034447 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011401 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015923 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024089 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.010776 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.011128 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010216 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010660 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008020 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008566 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010684 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011456 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | -0.007482 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008498 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.021411 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021092 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.034448 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011401 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015921 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024086 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012647 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011820 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014096 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020865 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008092 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.009227 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.017731 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.019835 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007293 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007983 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.019692 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.021397 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013963 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014835 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007669 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008535 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.018539 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.019802 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.017957 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.027110 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013191 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011569 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.019950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196650
Printed all double excitations greater than 0.007290
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2949880137088599
Iter. 1: Coupled cluster CCSD energy : -107.2836219806553686
Iter. 2: Coupled cluster CCSD energy : -107.2871335139360127
Iter. 3: Coupled cluster CCSD energy : -107.2892925893506799
Iter. 4: Coupled cluster CCSD energy : -107.2890857611892272
Iter. 5: Coupled cluster CCSD energy : -107.2889833621784419
Iter. 6: Coupled cluster CCSD energy : -107.2889590067631076
Iter. 7: Coupled cluster CCSD energy : -107.2889464971389231
Iter. 8: Coupled cluster CCSD energy : -107.2889392133506448
Iter. 9: Coupled cluster CCSD energy : -107.2889404686682440
Iter. 10: Coupled cluster CCSD energy : -107.2889405807778331
Iter. 11: Coupled cluster CCSD energy : -107.2889408536058369
Iter. 12: Coupled cluster CCSD energy : -107.2889408919950540
Iter. 13: Coupled cluster CCSD energy : -107.2889408391105377
Iter. 14: Coupled cluster CCSD energy : -107.2889408008073957
Iter. 15: Coupled cluster CCSD energy : -107.2889407939802169
CCSD energy converged to within 0.10D-07 is -107.288940793980
Final 2-norm of the CC vector function: 1.55483134D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9767383887
Total RSTAR energy: -107.2949880137
Total CCSD energy: -107.2889407940
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2419346529 6.5833767951
2 0.2837210505 7.7204425127
3 0.2993628806 8.1460783624
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.047006141031105
@@ 1 2 -107.005219743511830
@@ 1 3 -106.989577913374646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1963 %
Double Excitation Contribution : 4.8037 %
||T1||/||T2|| : 4.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.870934 |
| 1 1 | 2 4 | 86 | | -0.346839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.045784 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.057787 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.061032 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.055810 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.049345 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.055810 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.049345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.043834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1377 %
Double Excitation Contribution : 4.8623 %
||T1||/||T2|| : 4.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.580893 |
| 2 2 | 2 1 | 114 | | 0.330872 |
| 3 3 | 1 1 | 128 | | 0.580893 |
| 3 3 | 2 1 | 129 | | -0.330872 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.053163 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.044465 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.053163 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.044465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195077
Printed all double excitations greater than 0.044101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9790 %
Double Excitation Contribution : 5.0210 %
||T1||/||T2|| : 4.3493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.623341 |
| 2 2 | 2 1 | 114 | | -0.272234 |
| 3 3 | 1 1 | 128 | | 0.623341 |
| 3 3 | 2 1 | 129 | | -0.272234 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.052897 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.047060 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.052897 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.047060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194914
Printed all double excitations greater than 0.044815
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2384061843 6.4873622782
2 0.2757670946 7.5040043639
3 0.2808582498 7.6425417430
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.050534609710269
@@ 1 2 -107.013173699370782
@@ 1 3 -107.008082544209785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3507 %
Double Excitation Contribution (+/-): 0.4803 % / 1.1690 %
||T1||/||T2|| : 7.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.867718 |
| 1 1 | 2 4 | 86 | | -0.361275 |
| 1 1 | 4 4 | 88 | | -0.226974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.027417 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.030364 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.027941 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.027941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5249 %
Double Excitation Contribution (+/-): 0.5232 % / 0.9519 %
||T1||/||T2|| : 8.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.564208 |
| 2 2 | 2 1 | 114 | | -0.348798 |
| 3 3 | 1 1 | 128 | | 0.564208 |
| 3 3 | 2 1 | 129 | | -0.348798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005016 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006389 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.004952 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005804 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009277 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005607 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.005732 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.009689 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.010897 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006046 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007080 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012157 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013730 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008476 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009393 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009028 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010475 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005564 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006388 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005475 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012493 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.014972 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007511 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.008950 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.005016 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006389 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.004952 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005804 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009277 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005607 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.005732 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.009689 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.010897 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006046 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007080 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012157 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.013730 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008476 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009393 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009028 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010475 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005564 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006388 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.005475 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012493 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.014972 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.007511 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.008950 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006323 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019650 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.006298 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013138 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006146 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021166 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009938 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008304 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012185 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006274 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.015142 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013623 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.005054 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.017849 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.015577 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.006311 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.004906 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008733 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009925 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013518 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016035 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.013623 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.005054 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.011716 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.012083 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.007836 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.005535 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006151 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006359 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007740 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009054 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.017849 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.015577 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.012083 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.007836 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009585 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.006311 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.004906 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.005535 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008733 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009925 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006151 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006359 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013518 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016035 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007740 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009054 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.006323 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.019650 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.006298 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013138 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006146 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021166 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009938 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008304 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012185 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.006274 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006718 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007277 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007277 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006718 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007277 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.004858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4450 %
Double Excitation Contribution (+/-): 0.3680 % / 1.1870 %
||T1||/||T2|| : 7.9567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.581362 |
| 2 2 | 2 1 | 114 | | -0.342894 |
| 3 3 | 1 1 | 128 | | -0.581362 |
| 3 3 | 2 1 | 129 | | 0.342894 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.004993 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006789 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005255 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005834 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009696 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005669 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.009607 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.011390 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.005554 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007154 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.012121 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.014343 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.007894 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009501 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009093 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010907 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005225 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006409 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005691 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012683 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.015511 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007157 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.008884 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.004993 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006789 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005255 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005834 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009696 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005669 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.009607 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.011390 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005554 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007154 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012121 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014343 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007894 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009501 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009093 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.010907 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | 0.005225 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.006409 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.005691 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.012683 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.015511 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007157 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008884 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006816 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020760 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.006622 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013658 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006404 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021938 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010201 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008309 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012090 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.005652 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.017917 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.016006 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.014216 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.021259 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.007568 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008575 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010926 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.005059 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013701 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016955 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.016006 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.013366 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006948 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013797 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006257 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005484 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007215 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007306 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009332 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.014216 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021259 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006948 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.013797 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010350 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.007568 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006257 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.008575 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010926 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005484 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007215 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.005059 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.013701 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.016955 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007306 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009332 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006816 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.020760 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.006622 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013658 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.006404 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.021938 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010201 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008309 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012090 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005652 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006939 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007504 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007399 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006939 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007399 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2245378491 6.1099856820
2 0.3017514263 8.2110739967
3 0.3062178473 8.3326114945
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.064402944864966
@@ 2 2 -106.987189367690434
@@ 2 3 -106.982722946691837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0134 %
Double Excitation Contribution : 4.9866 %
||T1||/||T2|| : 4.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.870332 |
| 1 2 | 2 1 | 62 | | -0.347600 |
| 1 2 | 4 1 | 64 | | -0.206374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.045287 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.056052 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.049529 |
| 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | -0.046550 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.071008 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.065486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2097 %
Double Excitation Contribution : 4.7903 %
||T1||/||T2|| : 4.4582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.812711 |
| 2 1 | 2 4 | 47 | | -0.479961 |
| 2 1 | 3 4 | 48 | | -0.202729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.056548 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.054194 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047035 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.052382 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046507 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.050994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1852 %
Double Excitation Contribution : 4.8148 %
||T1||/||T2|| : 4.4463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.289692 |
| 1 2 | 2 1 | 62 | | 0.744416 |
| 1 2 | 3 1 | 63 | | 0.467353 |
| 1 2 | 6 1 | 66 | | 0.204763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.062235 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058947 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.047662 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.045005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043885
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2222353219 6.0473307290
2 0.2992843037 8.1439401758
3 0.3020821996 8.2200747950
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.066705472089922
@@ 2 2 -106.989656490285469
@@ 2 3 -106.986858594426437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3430 %
Double Excitation Contribution (+/-): 0.4253 % / 1.2317 %
||T1||/||T2|| : 7.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.871337 |
| 1 2 | 2 1 | 62 | | -0.371275 |
| 1 2 | 4 1 | 64 | | -0.229069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.028209 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.034824 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.032637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4113 %
Double Excitation Contribution (+/-): 0.4198 % / 1.1688 %
||T1||/||T2|| : 7.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.797595 |
| 2 1 | 2 4 | 47 | | -0.490912 |
| 2 1 | 3 4 | 48 | | -0.217103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.027814 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025789 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4150 %
Double Excitation Contribution (+/-): 0.4007 % / 1.1843 %
||T1||/||T2|| : 7.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.316770 |
| 1 2 | 2 1 | 62 | | 0.716934 |
| 1 2 | 3 1 | 63 | | 0.469049 |
| 1 2 | 4 1 | 64 | | 0.199192 |
| 1 2 | 6 1 | 66 | | 0.233459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.027926 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
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: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2245378491 6.1099856820
2 0.3017514263 8.2110739967
3 0.3062178473 8.3326114945
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.064402944864980
@@ 3 2 -106.987189367690434
@@ 3 3 -106.982722946691837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0134 %
Double Excitation Contribution : 4.9866 %
||T1||/||T2|| : 4.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.870332 |
| 1 3 | 2 1 | 68 | | -0.347600 |
| 1 3 | 4 1 | 70 | | -0.206374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.071008 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.065486 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.045287 |
| 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | -0.046550 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.056052 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.049529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2097 %
Double Excitation Contribution : 4.7903 %
||T1||/||T2|| : 4.4582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.812711 |
| 3 1 | 2 4 | 47 | | -0.479961 |
| 3 1 | 3 4 | 48 | | -0.202729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.056548 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.052382 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046507 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.054194 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047035 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.050994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1852 %
Double Excitation Contribution : 4.8148 %
||T1||/||T2|| : 4.4463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.289692 |
| 1 3 | 2 1 | 68 | | 0.744416 |
| 1 3 | 3 1 | 69 | | 0.467353 |
| 1 3 | 6 1 | 72 | | 0.204763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.047662 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.045005 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.062235 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043885
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2222353219 6.0473307290
2 0.2992843037 8.1439401758
3 0.3020821996 8.2200747950
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.066705472089936
@@ 3 2 -106.989656490285469
@@ 3 3 -106.986858594426437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3430 %
Double Excitation Contribution (+/-): 0.4253 % / 1.2317 %
||T1||/||T2|| : 7.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.871337 |
| 1 3 | 2 1 | 68 | | -0.371275 |
| 1 3 | 4 1 | 70 | | -0.229069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.034824 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.032637 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.028209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4113 %
Double Excitation Contribution (+/-): 0.4198 % / 1.1688 %
||T1||/||T2|| : 7.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.797595 |
| 3 1 | 2 4 | 47 | | -0.490912 |
| 3 1 | 3 4 | 48 | | -0.217103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.027814 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025809 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4150 %
Double Excitation Contribution (+/-): 0.4007 % / 1.1843 %
||T1||/||T2|| : 7.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.316770 |
| 1 3 | 2 1 | 68 | | 0.716934 |
| 1 3 | 3 1 | 69 | | 0.469049 |
| 1 3 | 4 1 | 70 | | 0.199192 |
| 1 3 | 6 1 | 72 | | 0.233459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.027926 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
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: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2837203748 7.7204241268
2 0.2849587119 7.7541209945
3 0.3658412605 9.9550471004
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.005220419181441
@@ 4 2 -107.003982082043336
@@ 4 3 -106.923099533440052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9564 %
Double Excitation Contribution : 5.0436 %
||T1||/||T2|| : 4.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.580338 |
| 2 3 | 2 1 | 41 | | -0.330549 |
| 3 2 | 1 1 | 25 | | 0.580338 |
| 3 2 | 2 1 | 26 | | -0.330549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047629 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.194891
Printed all double excitations greater than 0.044916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1890 %
Double Excitation Contribution : 4.8110 %
||T1||/||T2|| : 4.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.582292 |
| 2 3 | 2 1 | 41 | | 0.329476 |
| 3 2 | 1 1 | 25 | | 0.582292 |
| 3 2 | 2 1 | 26 | | -0.329476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.046808 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.043962 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.043962 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.046808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
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 : 9.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1294 %
Double Excitation Contribution : 4.8706 %
||T1||/||T2|| : 4.4194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.359467 |
| 2 3 | 2 1 | 41 | | 0.565603 |
| 3 2 | 1 1 | 25 | | 0.359557 |
| 3 2 | 2 1 | 26 | | 0.565744 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.045793 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.045804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.195069
Printed all double excitations greater than 0.044139
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2808587962 7.6425566120
2 0.2845615243 7.7433129690
3 0.3650238423 9.9328040194
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.008081997784330
@@ 4 2 -107.004379269683753
@@ 4 3 -106.923916951652373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4450 %
Double Excitation Contribution (+/-): 0.3680 % / 1.1870 %
||T1||/||T2|| : 7.9567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.581393 |
| 2 3 | 2 1 | 41 | | -0.342824 |
| 3 2 | 1 1 | 25 | | 0.581392 |
| 3 2 | 2 1 | 26 | | -0.342823 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006939 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006939 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007399 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007504 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007504 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007399 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.004993 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006790 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005255 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005836 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009697 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009959 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.012600 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023249 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007902 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013887 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006390 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022025 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005667 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005553 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007152 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007893 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009498 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006045 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006943 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010710 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005483 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006908 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007303 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009185 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.009608 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.011390 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012122 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.014345 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009094 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010908 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005692 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.012684 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.015512 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013887 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006390 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022025 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006045 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010710 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006908 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009185 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005743 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005660 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007963 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010219 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014217 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018776 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.006291 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008575 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010698 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005073 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013701 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016870 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005224 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006407 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007156 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008879 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005743 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005660 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.004993 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006790 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007963 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.010219 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018776 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.006291 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005667 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005233 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007317 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013276 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.005140 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008611 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012227 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009608 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.011390 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012122 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014345 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009094 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010908 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005692 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.012684 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.015512 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005233 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007317 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013276 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.005140 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008611 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012227 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005255 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005836 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009697 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010698 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005073 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016870 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009959 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.012600 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.023249 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.007902 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.005553 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007152 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007893 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.009498 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005224 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006407 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007156 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.008880 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014217 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006943 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008575 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005483 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013702 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.3789 % / 1.2474 %
||T1||/||T2|| : 7.7776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.591212 |
| 2 3 | 2 1 | 41 | | 0.335325 |
| 3 2 | 1 1 | 25 | | 0.591212 |
| 3 2 | 2 1 | 26 | | -0.335325 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007078 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007078 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007557 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007557 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007557 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007557 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006910 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005350 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005924 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009850 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011851 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013807 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024143 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.008273 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014219 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006530 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022471 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005528 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005400 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.006972 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007679 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009248 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006161 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007124 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010645 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005649 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006741 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007324 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008869 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009737 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011545 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012264 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014521 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009212 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.011054 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.005761 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.012861 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.015733 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014219 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006530 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022471 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.006161 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010645 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006741 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008869 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.006237 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005208 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008240 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010541 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014901 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019224 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.006420 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008934 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010835 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005162 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014160 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017073 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006223 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006949 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.008627 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.006237 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005208 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006910 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.008240 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010541 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019224 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.006420 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005528 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007259 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.008354 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013596 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.005306 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008547 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012027 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.009737 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.011545 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.012264 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.014521 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009212 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011054 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005761 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.012861 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.015733 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007259 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008354 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013596 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.005306 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008547 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012027 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005350 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005924 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009850 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010835 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.005162 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017073 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011851 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.013807 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024143 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.008273 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.005400 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006972 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007679 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009248 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.006223 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006949 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.008627 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014901 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007124 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008934 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005649 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.014160 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.005101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3514 %
Double Excitation Contribution (+/-): 0.4214 % / 1.2273 %
||T1||/||T2|| : 7.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.378340 |
| 2 3 | 2 1 | 41 | | 0.564810 |
| 3 2 | 1 1 | 25 | | 0.378345 |
| 3 2 | 2 1 | 26 | | 0.564818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006743 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006743 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007205 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007279 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007279 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007205 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006420 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006497 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.009146 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015629 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008729 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015125 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.005711 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009490 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.009153 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.011198 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.011919 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.014422 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009685 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009267 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.014296 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.018172 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.006259 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008477 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010675 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013056 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016186 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005452 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006239 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.006958 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007179 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008352 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006033 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007146 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008621 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010444 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008729 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015125 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006568 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005219 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013259 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009685 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009267 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.018172 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.006259 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010675 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016186 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013260 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.007662 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011685 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012617 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005323 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006490 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009771 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011771 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.008800 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.010641 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005943 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012308 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.015143 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.007662 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012617 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.005710 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009490 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011192 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011689 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.022517 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.007708 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013675 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006158 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021179 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006239 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.006958 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007179 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008352 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006033 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007146 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008621 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010444 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006568 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005219 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011192 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011689 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.022517 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.007708 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013676 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006158 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021179 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006420 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006489 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011770 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006497 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.009146 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015629 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.009153 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.011198 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.011919 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.014422 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.008800 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.010640 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005943 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012308 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.015143 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011684 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.014296 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005323 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008477 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009770 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013056 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.005136
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2889407939802169
Iter. 1: Coupled cluster CC3 energy : -107.2987500874950513
Iter. 2: Coupled cluster CC3 energy : -107.2980672015336978
Iter. 3: Coupled cluster CC3 energy : -107.2982017442738965
Iter. 4: Coupled cluster CC3 energy : -107.2982937051595798
Iter. 5: Coupled cluster CC3 energy : -107.2983094013590630
Iter. 6: Coupled cluster CC3 energy : -107.2982997094394904
Iter. 7: Coupled cluster CC3 energy : -107.2983002839172570
Iter. 8: Coupled cluster CC3 energy : -107.2983013749151553
Iter. 9: Coupled cluster CC3 energy : -107.2983010723067849
Iter. 10: Coupled cluster CC3 energy : -107.2983011874597139
Iter. 11: Coupled cluster CC3 energy : -107.2983012080547240
Iter. 12: Coupled cluster CC3 energy : -107.2983011711098555
Iter. 13: Coupled cluster CC3 energy : -107.2983011724902838
CC3 energy converged to within 0.10D-07 is -107.298301172490
Final 2-norm of the CC vector function: 1.81863454D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9767383887
Total RSTAR energy: -107.2889407940
Total CC3 energy: -107.2983011725
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.299363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366165423 6.4386636417
2 0.2817731509 7.6674374691
3 0.2932412792 7.9795011149
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.061684630235490
@@ 1 2 -107.016528021594155
@@ 1 3 -107.005059893276268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2163 %
Double Excitation Contribution : 9.7837 %
||T1||/||T2|| : 3.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.849509 |
| 1 1 | 2 4 | 86 | | -0.332043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.077209 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.081316 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065478 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065855 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.098392 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065855 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.098392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.189965
Printed all double excitations greater than 0.062558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2609 %
Double Excitation Contribution : 8.7391 %
||T1||/||T2|| : 3.2315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.566933 |
| 2 2 | 2 1 | 114 | | 0.327805 |
| 3 3 | 1 1 | 128 | | 0.566933 |
| 3 3 | 2 1 | 129 | | -0.327805 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065873 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.078214 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065873 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4431 %
Double Excitation Contribution : 10.5569 %
||T1||/||T2|| : 2.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.596653 |
| 2 2 | 2 1 | 114 | | -0.282492 |
| 3 3 | 1 1 | 128 | | 0.596653 |
| 3 3 | 2 1 | 129 | | -0.282492 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067611 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.080035 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.078560 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.070767 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.070767 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067611 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.080035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.189149
Printed all double excitations greater than 0.064983
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= 0.293241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236643 6.439371
2 0.281784 7.667727
3 0.293273 7.980371
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.005027937397813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2471 %
Double Excitation Contribution : 9.7529 %
||T1||/||T2|| : 3.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.849667 |
| 1 1 | 2 4 | 86 | | -0.332080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.077042 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.081220 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065482 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065661 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.098175 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065661 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.098175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.189997
Printed all double excitations greater than 0.062459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2807 %
Double Excitation Contribution : 8.7193 %
||T1||/||T2|| : 3.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.566986 |
| 2 2 | 2 1 | 114 | | 0.327857 |
| 3 3 | 1 1 | 128 | | 0.566986 |
| 3 3 | 2 1 | 129 | | -0.327857 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065742 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.078103 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065742 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4775 %
Double Excitation Contribution : 10.5225 %
||T1||/||T2|| : 2.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.596766 |
| 2 2 | 2 1 | 114 | | -0.282539 |
| 3 3 | 1 1 | 128 | | 0.596766 |
| 3 3 | 2 1 | 129 | | -0.282539 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067452 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.079904 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.078299 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.070615 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.070615 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067452 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.079904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.189185
Printed all double excitations greater than 0.064877
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= 0.281784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236692 6.440724
2 0.281804 7.668266
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.016497584503526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3035 %
Double Excitation Contribution : 9.6965 %
||T1||/||T2|| : 3.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.849947 |
| 1 1 | 2 4 | 86 | | -0.332178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.076735 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.081046 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065487 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065301 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.097774 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065301 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.097774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.190056
Printed all double excitations greater than 0.062279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3169 %
Double Excitation Contribution : 8.6831 %
||T1||/||T2|| : 3.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.567104 |
| 2 2 | 2 1 | 114 | | 0.327921 |
| 3 3 | 1 1 | 128 | | 0.567104 |
| 3 3 | 2 1 | 129 | | -0.327921 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065500 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.077901 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065500 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.077901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.191120
Printed all double excitations greater than 0.058934
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236889 6.446079
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236889 6.446078
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 -107.061412166009745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5132 %
Double Excitation Contribution : 9.4868 %
||T1||/||T2|| : 3.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.850775 |
| 1 1 | 2 4 | 86 | | -0.332943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.075585 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.080379 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.065493 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063921 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.096244 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063921 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.096244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.190277
Printed all double excitations greater than 0.061601
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.280858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2343886492 6.3780395882
2 0.2756596130 7.5010796405
3 0.2798735542 7.6157468147
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.063912523277821
@@ 1 2 -107.022641559492527
@@ 1 3 -107.018427618248140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2571 %
Double Excitation Contribution (+/-): 1.3444 % / 2.3985 %
||T1||/||T2|| : 5.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.864563 |
| 1 1 | 2 4 | 86 | | -0.350579 |
| 1 1 | 4 4 | 88 | | -0.218160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.039203 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.045237 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.049629 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.045237 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.049629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1183 %
Double Excitation Contribution (+/-): 1.2575 % / 1.6243 %
||T1||/||T2|| : 5.8053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.563170 |
| 2 2 | 2 1 | 114 | | -0.348042 |
| 3 3 | 1 1 | 128 | | 0.563170 |
| 3 3 | 2 1 | 129 | | -0.348042 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007943 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010080 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.011738 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.008442 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.018506 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.019380 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.010865 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.011806 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.019044 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.020430 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012623 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.013356 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.012450 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.013876 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007472 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.008260 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006967 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.014164 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016730 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.008450 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009888 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007943 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010080 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.011738 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.008442 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.018506 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.019380 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.010865 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.011806 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.019044 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.020430 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012623 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.013356 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.012450 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.013876 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007472 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.008260 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006967 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.014164 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.016730 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.008450 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009888 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010849 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030140 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009743 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016270 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007312 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023552 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.015029 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010253 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013503 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033475 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028496 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.009862 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.031674 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026539 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.011845 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008446 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011840 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012999 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015454 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018264 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028496 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.009862 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022744 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.020331 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013094 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009431 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008133 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008281 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008626 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010241 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.031674 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.026539 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.020331 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013094 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.013025 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011845 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008446 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009431 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011840 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012999 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008133 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008281 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015454 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018264 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008626 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010241 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.010849 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030140 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.009743 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016270 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007312 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023552 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.015029 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010253 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013503 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007141 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007807 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007807 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007141 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007807 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.006790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9635 %
Double Excitation Contribution (+/-): 0.7625 % / 2.2740 %
||T1||/||T2|| : 5.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.576849 |
| 2 2 | 2 1 | 114 | | -0.342271 |
| 3 3 | 1 1 | 128 | | -0.576849 |
| 3 3 | 2 1 | 129 | | 0.342271 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.036210 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.035135 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.035135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034851
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= 0.279874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234377 6.377721
2 0.275650 7.500817
3 0.279864 7.615483
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.018437318719876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2571 %
Double Excitation Contribution (+/-): 1.3444 % / 2.3985 %
||T1||/||T2|| : 5.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.864564 |
| 1 1 | 2 4 | 86 | | -0.350579 |
| 1 1 | 4 4 | 88 | | -0.218160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.039203 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.045237 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.049629 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.045237 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.049629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1183 %
Double Excitation Contribution (+/-): 1.2575 % / 1.6243 %
||T1||/||T2|| : 5.8053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.563170 |
| 2 2 | 2 1 | 114 | | -0.348042 |
| 3 3 | 1 1 | 128 | | 0.563170 |
| 3 3 | 2 1 | 129 | | -0.348042 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007943 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010080 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.011738 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.008441 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.018506 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.019380 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.010866 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.011806 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.019044 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.020430 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012623 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.013356 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.012450 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.013876 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007472 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.008260 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006967 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.014164 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016730 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.008450 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009888 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007943 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010080 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.011738 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.008441 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.018506 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.019380 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.010866 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.011806 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.019044 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.020430 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012623 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.013356 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.012450 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.013876 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007472 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.008260 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006967 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.014164 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.016730 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.008450 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009888 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010849 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030140 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009743 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016270 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007312 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023552 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.015029 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010253 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013503 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033475 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028496 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.009862 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.031674 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026539 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.011845 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008446 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011840 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012999 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015454 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018264 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028496 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.009862 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022745 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.020331 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013094 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009431 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008133 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008281 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008626 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010241 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.031674 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.026539 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.020331 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013094 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.013025 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011845 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008446 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009431 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011840 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012999 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008133 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008281 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015454 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018264 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008626 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010241 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.010849 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030140 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.009743 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016270 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007312 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023552 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.015029 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010253 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013503 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007141 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007807 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007807 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007141 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007807 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.006790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9635 %
Double Excitation Contribution (+/-): 0.7625 % / 2.2740 %
||T1||/||T2|| : 5.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.576849 |
| 2 2 | 2 1 | 114 | | -0.342271 |
| 3 3 | 1 1 | 128 | | -0.576849 |
| 3 3 | 2 1 | 129 | | 0.342271 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.036210 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.035135 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.035135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034851
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= 0.275650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234418 6.378842
2 0.275668 7.501303
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.022633361324154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution (+/-): 1.3398 % / 2.3919 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.864628 |
| 1 1 | 2 4 | 86 | | -0.350570 |
| 1 1 | 4 4 | 88 | | -0.218169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.039155 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.045151 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.049539 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.045151 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.049539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1245 %
Double Excitation Contribution (+/-): 1.2542 % / 1.6213 %
||T1||/||T2|| : 5.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.563203 |
| 2 2 | 2 1 | 114 | | -0.348037 |
| 3 3 | 1 1 | 128 | | 0.563203 |
| 3 3 | 2 1 | 129 | | -0.348037 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007937 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010077 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.011712 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.008428 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.018471 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.019345 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.010849 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.011789 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.019022 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.020408 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012610 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.013343 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.012440 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.013866 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007467 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.008255 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006962 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.014160 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016725 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.008448 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009885 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.007937 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010077 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.011712 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.008428 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.018471 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.019345 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.010849 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.011789 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.019022 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.020408 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012610 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.013343 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.012440 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.013866 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007467 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.008255 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006962 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.014160 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.016725 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.008448 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009885 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010827 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.030097 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009733 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016262 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007309 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023546 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.015009 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010247 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013500 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033397 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028438 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.009841 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.031626 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.026495 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.011827 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008434 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011832 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012991 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015449 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018257 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028438 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.009841 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.022704 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.020306 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013074 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009419 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008129 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008276 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008624 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010237 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.031626 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.026495 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.020306 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013074 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.013019 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011827 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008434 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009419 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011832 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012991 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008129 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008276 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015449 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018257 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008624 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010237 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.010827 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030097 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.009733 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016262 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007309 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023546 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.015009 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010247 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013500 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007141 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007806 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007806 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007141 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007806 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.006783
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234541 6.382181
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234542 6.382220
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 -107.063758910649597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3565 %
Double Excitation Contribution (+/-): 1.2990 % / 2.3445 %
||T1||/||T2|| : 5.1426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.864841 |
| 1 1 | 2 4 | 86 | | -0.350954 |
| 1 1 | 4 4 | 88 | | -0.218631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.038850 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.044387 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.048818 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.044387 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.048818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038176
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.306218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2205563332 6.0016431238
2 0.2986567695 8.1268641025
3 0.3046713574 8.2905293636
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.077744839246307
@@ 2 2 -106.999644402963781
@@ 2 3 -106.993629815102892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1639 %
Double Excitation Contribution : 9.8361 %
||T1||/||T2|| : 3.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.847734 |
| 1 2 | 2 1 | 62 | | -0.335433 |
| 1 2 | 4 1 | 64 | | -0.200866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.064254 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.068266 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066067 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.097312 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071784 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.109609 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189909
Printed all double excitations greater than 0.062725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9286 %
Double Excitation Contribution : 9.0714 %
||T1||/||T2|| : 3.1660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.792823 |
| 2 1 | 2 4 | 47 | | -0.474730 |
| 2 1 | 3 4 | 48 | | -0.194285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060762 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.090034 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088636 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.062943 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.070099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190713
Printed all double excitations greater than 0.060238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0097 %
Double Excitation Contribution : 8.9903 %
||T1||/||T2|| : 3.1817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.274418 |
| 1 2 | 2 1 | 62 | | 0.730199 |
| 1 2 | 3 1 | 63 | | 0.458222 |
| 1 2 | 4 1 | 64 | | 0.192069 |
| 1 2 | 6 1 | 66 | | 0.198492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092604 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064236 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190798
Printed all double excitations greater than 0.059968
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= 0.304671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220564 6.001848
2 0.298663 8.127022
3 0.304676 8.290643
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.993625629666028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1710 %
Double Excitation Contribution : 9.8290 %
||T1||/||T2|| : 3.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.847764 |
| 1 2 | 2 1 | 62 | | -0.335460 |
| 1 2 | 4 1 | 64 | | -0.200870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.064217 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.068242 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066025 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.097266 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071744 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.109563 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189917
Printed all double excitations greater than 0.062703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9344 %
Double Excitation Contribution : 9.0656 %
||T1||/||T2|| : 3.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.792856 |
| 2 1 | 2 4 | 47 | | -0.474736 |
| 2 1 | 3 4 | 48 | | -0.194278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060756 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089994 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088597 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.062912 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.070079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0155 %
Double Excitation Contribution : 8.9845 %
||T1||/||T2|| : 3.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.274450 |
| 1 2 | 2 1 | 62 | | 0.730220 |
| 1 2 | 3 1 | 63 | | 0.458230 |
| 1 2 | 4 1 | 64 | | 0.192071 |
| 1 2 | 6 1 | 66 | | 0.198486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092567 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064232 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059948
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= 0.298663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220581 6.002322
2 0.298675 8.127363
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.999626084073398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1986 %
Double Excitation Contribution : 9.8014 %
||T1||/||T2|| : 3.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.847898 |
| 1 2 | 2 1 | 62 | | -0.335508 |
| 1 2 | 4 1 | 64 | | -0.200892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.064059 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.068149 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065834 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.097058 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071589 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.109381 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9573 %
Double Excitation Contribution : 9.0427 %
||T1||/||T2|| : 3.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.792970 |
| 2 1 | 2 4 | 47 | | -0.474779 |
| 2 1 | 3 4 | 48 | | -0.194291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060760 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089825 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088424 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.062798 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.070008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060142
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220831 6.009112
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220831 6.009107
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 -107.077470554562439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5289 %
Double Excitation Contribution : 9.4711 %
||T1||/||T2|| : 3.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.849373 |
| 1 2 | 2 1 | 62 | | -0.336367 |
| 1 2 | 4 1 | 64 | | -0.201425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.062195 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | 0.067011 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.063564 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.094563 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069704 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.107206 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.190293
Printed all double excitations greater than 0.061550
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.302082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2192010230 5.9647632558
2 0.2970432285 8.0829574179
3 0.3011710174 8.1952802676
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.079100149499325
@@ 2 2 -107.001257943983262
@@ 2 3 -106.997130155081308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4125 %
Double Excitation Contribution (+/-): 1.0593 % / 2.5282 %
||T1||/||T2|| : 5.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.866461 |
| 1 2 | 2 1 | 62 | | -0.359821 |
| 1 2 | 4 1 | 64 | | -0.221780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.045205 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.049651 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.055123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7062 %
Double Excitation Contribution (+/-): 1.0037 % / 2.2901 %
||T1||/||T2|| : 5.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.801752 |
| 2 1 | 2 4 | 47 | | -0.494363 |
| 2 1 | 3 4 | 48 | | -0.211032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036831 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044546 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040722 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7733 %
Double Excitation Contribution (+/-): 0.9476 % / 2.2791 %
||T1||/||T2|| : 5.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.302287 |
| 1 2 | 2 1 | 62 | | 0.723310 |
| 1 2 | 3 1 | 63 | | 0.468686 |
| 1 2 | 4 1 | 64 | | 0.211062 |
| 1 2 | 6 1 | 66 | | 0.229733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043213 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035926
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= 0.301171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219190 5.964476
2 0.297034 8.082696
3 0.301161 8.195015
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.997139885870581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4125 %
Double Excitation Contribution (+/-): 1.0593 % / 2.5282 %
||T1||/||T2|| : 5.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.866463 |
| 1 2 | 2 1 | 62 | | -0.359817 |
| 1 2 | 4 1 | 64 | | -0.221779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.045205 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.049651 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.055123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7062 %
Double Excitation Contribution (+/-): 1.0037 % / 2.2901 %
||T1||/||T2|| : 5.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.801752 |
| 2 1 | 2 4 | 47 | | -0.494362 |
| 2 1 | 3 4 | 48 | | -0.211031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036831 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044546 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040722 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7733 %
Double Excitation Contribution (+/-): 0.9476 % / 2.2791 %
||T1||/||T2|| : 5.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.302280 |
| 1 2 | 2 1 | 62 | | 0.723313 |
| 1 2 | 3 1 | 63 | | 0.468685 |
| 1 2 | 4 1 | 64 | | 0.211064 |
| 1 2 | 6 1 | 66 | | 0.229733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043213 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035926
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= 0.297034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219228 5.965493
2 0.297060 8.083411
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.001241285026154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4221 %
Double Excitation Contribution (+/-): 1.0561 % / 2.5218 %
||T1||/||T2|| : 5.1913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.866516 |
| 1 2 | 2 1 | 62 | | -0.359831 |
| 1 2 | 4 1 | 64 | | -0.221762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.045122 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.049568 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.055044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7141 %
Double Excitation Contribution (+/-): 1.0010 % / 2.2849 %
||T1||/||T2|| : 5.4252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.801807 |
| 2 1 | 2 4 | 47 | | -0.494368 |
| 2 1 | 3 4 | 48 | | -0.211008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036766 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044477 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040653 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036254
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219418 5.970668
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219420 5.970724
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 -107.078881090716735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5643 %
Double Excitation Contribution (+/-): 1.0060 % / 2.4297 %
||T1||/||T2|| : 5.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.866907 |
| 1 2 | 2 1 | 62 | | -0.360510 |
| 1 2 | 4 1 | 64 | | -0.222336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.043720 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.048257 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.053869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037071
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.306218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2205563332 6.0016431238
2 0.2986567695 8.1268641025
3 0.3046713574 8.2905293636
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.077744839246321
@@ 3 2 -106.999644402963781
@@ 3 3 -106.993629815102906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1639 %
Double Excitation Contribution : 9.8361 %
||T1||/||T2|| : 3.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.847734 |
| 1 3 | 2 1 | 68 | | -0.335433 |
| 1 3 | 4 1 | 70 | | -0.200866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.064254 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071784 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.109609 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071053 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.068266 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066067 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.097312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189909
Printed all double excitations greater than 0.062725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9286 %
Double Excitation Contribution : 9.0714 %
||T1||/||T2|| : 3.1660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.792823 |
| 3 1 | 2 4 | 47 | | -0.474730 |
| 3 1 | 3 4 | 48 | | -0.194285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060762 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088636 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.090034 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.062943 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.070099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190713
Printed all double excitations greater than 0.060238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0097 %
Double Excitation Contribution : 8.9903 %
||T1||/||T2|| : 3.1817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.274418 |
| 1 3 | 2 1 | 68 | | 0.730199 |
| 1 3 | 3 1 | 69 | | 0.458222 |
| 1 3 | 4 1 | 70 | | 0.192069 |
| 1 3 | 6 1 | 72 | | 0.198492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079231 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092604 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190798
Printed all double excitations greater than 0.059968
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= 0.304671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220564 6.001848
2 0.298663 8.127022
3 0.304676 8.290643
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.993625629666042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1710 %
Double Excitation Contribution : 9.8290 %
||T1||/||T2|| : 3.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.847764 |
| 1 3 | 2 1 | 68 | | -0.335460 |
| 1 3 | 4 1 | 70 | | -0.200870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.064217 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071744 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.109563 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071045 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.068242 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066025 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.097266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189917
Printed all double excitations greater than 0.062703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9344 %
Double Excitation Contribution : 9.0656 %
||T1||/||T2|| : 3.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.792856 |
| 3 1 | 2 4 | 47 | | -0.474736 |
| 3 1 | 3 4 | 48 | | -0.194278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060756 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088597 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089994 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.062912 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.070079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.190719
Printed all double excitations greater than 0.060218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0155 %
Double Excitation Contribution : 8.9845 %
||T1||/||T2|| : 3.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.274450 |
| 1 3 | 2 1 | 68 | | 0.730220 |
| 1 3 | 3 1 | 69 | | 0.458230 |
| 1 3 | 4 1 | 70 | | 0.192071 |
| 1 3 | 6 1 | 72 | | 0.198486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079196 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092567 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059948
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= 0.298663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220581 6.002322
2 0.298675 8.127363
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.999626084073398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1986 %
Double Excitation Contribution : 9.8014 %
||T1||/||T2|| : 3.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.847898 |
| 1 3 | 2 1 | 68 | | -0.335508 |
| 1 3 | 4 1 | 70 | | -0.200892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.064059 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071589 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.109381 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071047 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.068149 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065834 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.097058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9573 %
Double Excitation Contribution : 9.0427 %
||T1||/||T2|| : 3.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.792970 |
| 3 1 | 2 4 | 47 | | -0.474779 |
| 3 1 | 3 4 | 48 | | -0.194291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.060760 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088424 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089825 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.062798 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.070008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060142
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220831 6.009112
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220831 6.009107
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 -107.077470554562439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5289 %
Double Excitation Contribution : 9.4711 %
||T1||/||T2|| : 3.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.849373 |
| 1 3 | 2 1 | 68 | | -0.336367 |
| 1 3 | 4 1 | 70 | | -0.201425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.062195 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069704 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.107206 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070985 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | 0.067011 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.063564 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.094563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.190293
Printed all double excitations greater than 0.061550
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.302082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2192010230 5.9647632558
2 0.2970432285 8.0829574179
3 0.3011710174 8.1952802676
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.079100149499340
@@ 3 2 -107.001257943983262
@@ 3 3 -106.997130155081308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4125 %
Double Excitation Contribution (+/-): 1.0593 % / 2.5282 %
||T1||/||T2|| : 5.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.866461 |
| 1 3 | 2 1 | 68 | | -0.359821 |
| 1 3 | 4 1 | 70 | | -0.221780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.055123 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.049651 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.045205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7062 %
Double Excitation Contribution (+/-): 1.0037 % / 2.2901 %
||T1||/||T2|| : 5.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.801752 |
| 3 1 | 2 4 | 47 | | -0.494363 |
| 3 1 | 3 4 | 48 | | -0.211032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044696 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036831 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044546 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7733 %
Double Excitation Contribution (+/-): 0.9476 % / 2.2791 %
||T1||/||T2|| : 5.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.302287 |
| 1 3 | 2 1 | 68 | | 0.723310 |
| 1 3 | 3 1 | 69 | | 0.468686 |
| 1 3 | 4 1 | 70 | | 0.211062 |
| 1 3 | 6 1 | 72 | | 0.229733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039390 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035926
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= 0.301171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219190 5.964476
2 0.297034 8.082696
3 0.301161 8.195015
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.997139885870581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4125 %
Double Excitation Contribution (+/-): 1.0593 % / 2.5282 %
||T1||/||T2|| : 5.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.866463 |
| 1 3 | 2 1 | 68 | | -0.359817 |
| 1 3 | 4 1 | 70 | | -0.221779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.055123 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.049651 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.045205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7062 %
Double Excitation Contribution (+/-): 1.0037 % / 2.2901 %
||T1||/||T2|| : 5.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.801752 |
| 3 1 | 2 4 | 47 | | -0.494362 |
| 3 1 | 3 4 | 48 | | -0.211031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044696 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036831 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044546 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7733 %
Double Excitation Contribution (+/-): 0.9476 % / 2.2791 %
||T1||/||T2|| : 5.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.302280 |
| 1 3 | 2 1 | 68 | | 0.723313 |
| 1 3 | 3 1 | 69 | | 0.468685 |
| 1 3 | 4 1 | 70 | | 0.211064 |
| 1 3 | 6 1 | 72 | | 0.229733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039390 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035926
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= 0.297034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219228 5.965493
2 0.297060 8.083411
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.001241285026154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4221 %
Double Excitation Contribution (+/-): 1.0561 % / 2.5218 %
||T1||/||T2|| : 5.1913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.866516 |
| 1 3 | 2 1 | 68 | | -0.359831 |
| 1 3 | 4 1 | 70 | | -0.221762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.055044 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.049568 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.045122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7141 %
Double Excitation Contribution (+/-): 1.0010 % / 2.2849 %
||T1||/||T2|| : 5.4252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.801807 |
| 3 1 | 2 4 | 47 | | -0.494368 |
| 3 1 | 3 4 | 48 | | -0.211008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044626 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036766 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044477 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036254
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219418 5.970668
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219420 5.970724
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 -107.078881090716749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5643 %
Double Excitation Contribution (+/-): 1.0060 % / 2.4297 %
||T1||/||T2|| : 5.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.866907 |
| 1 3 | 2 1 | 68 | | -0.360510 |
| 1 3 | 4 1 | 70 | | -0.222336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.053869 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.048257 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.043720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037071
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.365841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2816417025 7.6638605756
2 0.2829994553 7.7008069092
3 0.3633190497 9.8864142510
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.016659470015000
@@ 4 2 -107.015301717197659
@@ 4 3 -106.934982122834882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5781 %
Double Excitation Contribution : 9.4219 %
||T1||/||T2|| : 3.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.564707 |
| 2 3 | 2 1 | 41 | | -0.326758 |
| 3 2 | 1 1 | 25 | | 0.564707 |
| 3 2 | 2 1 | 26 | | -0.326758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071751 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064646 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.064646 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.190345
Printed all double excitations greater than 0.061390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7630 %
Double Excitation Contribution : 9.2370 %
||T1||/||T2|| : 3.1347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.566960 |
| 2 3 | 2 1 | 41 | | 0.325198 |
| 3 2 | 1 1 | 25 | | 0.566960 |
| 3 2 | 2 1 | 26 | | -0.325198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071425 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064883 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064883 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.071425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.190539
Printed all double excitations greater than 0.060785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6243 %
Double Excitation Contribution : 9.3757 %
||T1||/||T2|| : 3.1090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.352148 |
| 2 3 | 2 1 | 41 | | 0.550694 |
| 3 2 | 1 1 | 25 | | 0.352233 |
| 3 2 | 2 1 | 26 | | 0.550830 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.068378 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.068395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.190394
Printed all double excitations greater than 0.061240
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= 0.363319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281651 7.664112
2 0.283009 7.701072
3 0.363328 9.886661
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.934973072919391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5877 %
Double Excitation Contribution : 9.4123 %
||T1||/||T2|| : 3.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.564734 |
| 2 3 | 2 1 | 41 | | -0.326789 |
| 3 2 | 1 1 | 25 | | 0.564734 |
| 3 2 | 2 1 | 26 | | -0.326789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071706 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064598 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.064598 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.190355
Printed all double excitations greater than 0.061359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7730 %
Double Excitation Contribution : 9.2270 %
||T1||/||T2|| : 3.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.567001 |
| 2 3 | 2 1 | 41 | | 0.325205 |
| 3 2 | 1 1 | 25 | | 0.567001 |
| 3 2 | 2 1 | 26 | | -0.325205 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071379 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064835 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064835 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.071379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.190550
Printed all double excitations greater than 0.060752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6348 %
Double Excitation Contribution : 9.3652 %
||T1||/||T2|| : 3.1109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.352174 |
| 2 3 | 2 1 | 41 | | 0.550725 |
| 3 2 | 1 1 | 25 | | 0.352260 |
| 3 2 | 2 1 | 26 | | 0.550860 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.068337 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.068354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.190405
Printed all double excitations greater than 0.061205
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= 0.283009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281803 7.668251
2 0.283148 7.704844
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= 0.283148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281803 7.668249
2 0.283148 7.704842
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.015153412130644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8807 %
Double Excitation Contribution : 9.1193 %
||T1||/||T2|| : 3.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.565721 |
| 2 3 | 2 1 | 41 | | -0.327160 |
| 3 2 | 1 1 | 25 | | 0.565721 |
| 3 2 | 2 1 | 26 | | -0.327160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070327 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063054 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063054 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.190663
Printed all double excitations greater than 0.060396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0747 %
Double Excitation Contribution : 8.9253 %
||T1||/||T2|| : 3.1944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.567971 |
| 2 3 | 2 1 | 41 | | 0.325627 |
| 3 2 | 1 1 | 25 | | 0.567971 |
| 3 2 | 2 1 | 26 | | -0.325627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.069964 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063261 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.063261 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.069964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.190866
Printed all double excitations greater than 0.059751
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281804 7.668273
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 -107.016497330801940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8807 %
Double Excitation Contribution : 9.1193 %
||T1||/||T2|| : 3.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.565721 |
| 2 3 | 2 1 | 41 | | -0.327160 |
| 3 2 | 1 1 | 25 | | 0.565721 |
| 3 2 | 2 1 | 26 | | -0.327160 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070327 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063054 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063054 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.190663
Printed all double excitations greater than 0.060396
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.365024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797704101 7.6129401204
2 0.2828224037 7.6959890910
3 0.3627769088 9.8716618473
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.018530762369224
@@ 4 2 -107.015478768763657
@@ 4 3 -106.935524263711542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8420 %
Double Excitation Contribution (+/-): 0.7956 % / 2.3624 %
||T1||/||T2|| : 5.5377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.576671 |
| 2 3 | 2 1 | 41 | | -0.341904 |
| 3 2 | 1 1 | 25 | | 0.576671 |
| 3 2 | 2 1 | 26 | | -0.341904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036208 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196817
Printed all double excitations greater than 0.035541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7268 %
Double Excitation Contribution (+/-): 0.8301 % / 2.4431 %
||T1||/||T2|| : 5.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.585021 |
| 2 3 | 2 1 | 41 | | 0.335579 |
| 3 2 | 1 1 | 25 | | 0.585021 |
| 3 2 | 2 1 | 26 | | -0.335579 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037180 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4983 %
Double Excitation Contribution (+/-): 1.0436 % / 2.4581 %
||T1||/||T2|| : 5.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.372193 |
| 2 3 | 2 1 | 41 | | 0.560855 |
| 3 2 | 1 1 | 25 | | 0.372198 |
| 3 2 | 2 1 | 26 | | 0.560863 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007717 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007792 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007792 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007717 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013392 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015672 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024657 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007996 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010796 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016709 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010292 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008748 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.009404 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.018078 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.020045 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.018974 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.021470 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.018546 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019404 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.026370 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.030667 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011017 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011500 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013955 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015042 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018252 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008264 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.013097 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013530 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011997 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013140 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008579 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009698 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009728 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011649 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010796 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016709 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008172 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.030406 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.018545 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019404 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.030666 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011017 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013954 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018252 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012573 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.030406 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014999 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022046 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022369 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009984 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008567 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011240 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013384 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.012203 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014116 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007593 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.013904 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.016885 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012573 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014999 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022369 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010292 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019263 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021490 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.034522 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012349 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016932 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023363 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.013097 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.013530 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011997 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013140 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008579 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009698 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009728 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011649 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008172 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019263 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021490 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.034522 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012350 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016932 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023363 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008567 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013384 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013392 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015672 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024657 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.007996 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008748 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.009404 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.018078 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.020045 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.018974 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.021470 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.012203 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014116 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007593 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.013904 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.016885 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.022046 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.026369 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011500 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009984 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011240 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015042 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196467
Printed all double excitations greater than 0.007485
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= 0.362777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279778 7.613155
2 0.282831 7.696232
3 0.362789 9.871982
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.935512514571855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8454 %
Double Excitation Contribution (+/-): 0.7947 % / 2.3600 %
||T1||/||T2|| : 5.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.576678 |
| 2 3 | 2 1 | 41 | | -0.341921 |
| 3 2 | 1 1 | 25 | | 0.576678 |
| 3 2 | 2 1 | 26 | | -0.341921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036186 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7303 %
Double Excitation Contribution (+/-): 0.8291 % / 2.4406 %
||T1||/||T2|| : 5.4391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.585029 |
| 2 3 | 2 1 | 41 | | 0.335594 |
| 3 2 | 1 1 | 25 | | 0.585029 |
| 3 2 | 2 1 | 26 | | -0.335594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037159 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5024 %
Double Excitation Contribution (+/-): 1.0422 % / 2.4554 %
||T1||/||T2|| : 5.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.372216 |
| 2 3 | 2 1 | 41 | | 0.560861 |
| 3 2 | 1 1 | 25 | | 0.372221 |
| 3 2 | 2 1 | 26 | | 0.560869 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007717 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007791 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007791 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007717 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013375 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015655 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024640 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007993 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010792 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016707 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010292 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.008738 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.009393 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.018061 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.020029 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.018962 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.021459 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.018527 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019386 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.026348 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.030645 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011010 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011496 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013951 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015041 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018250 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008258 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.013082 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013516 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011988 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013132 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008575 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009694 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009726 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011647 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010792 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016707 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008171 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.030372 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.018527 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019386 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.030645 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011010 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013951 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018250 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012556 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.030373 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014984 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022027 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022352 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009979 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008565 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011238 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013384 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.012198 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014111 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007590 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.013901 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.016882 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012556 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014984 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022352 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010292 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019244 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021471 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.034504 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012343 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016928 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023362 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.013082 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.013516 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011988 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013132 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008575 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009694 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009726 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011647 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008171 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019245 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021472 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.034505 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012343 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016929 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023362 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008565 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013383 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013375 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015655 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024640 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.007993 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.008738 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.009393 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.018061 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.020029 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.018961 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.021459 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.012198 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014111 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007590 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.013901 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.016882 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.022027 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.026348 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011496 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009979 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011238 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015041 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.007481
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= 0.282831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279878 7.615860
2 0.282969 7.699965
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= 0.282969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279879 7.615897
2 0.282970 7.700002
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.015331308882196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9607 %
Double Excitation Contribution (+/-): 0.7634 % / 2.2759 %
||T1||/||T2|| : 5.6483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577021 |
| 2 3 | 2 1 | 41 | | -0.342043 |
| 3 2 | 1 1 | 25 | | 0.577021 |
| 3 2 | 2 1 | 26 | | -0.342043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035436 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8477 %
Double Excitation Contribution (+/-): 0.7960 % / 2.3563 %
||T1||/||T2|| : 5.5428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.585397 |
| 2 3 | 2 1 | 41 | | 0.335737 |
| 3 2 | 1 1 | 25 | | 0.585397 |
| 3 2 | 2 1 | 26 | | -0.335737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036398 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035509
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279877 7.615830
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.018424562508372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9643 %
Double Excitation Contribution (+/-): 0.7624 % / 2.2733 %
||T1||/||T2|| : 5.6516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577040 |
| 2 3 | 2 1 | 41 | | -0.342037 |
| 3 2 | 1 1 | 25 | | 0.577040 |
| 3 2 | 2 1 | 26 | | -0.342037 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035404 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034847
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9767383887
Total MP2 energy: -107.2900951663
Total CC2 energy: -107.2949880137
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2009951 | 5.46936 | 44113.335 | 91.52 |
| ^1A1 | 2 | 0.2497126 | 6.79502 | 54805.575 | 91.90 |
| ^1A1 | 3 | 0.2541973 | 6.91706 | 55789.854 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1998049 | 5.43697 | 43852.116 | 96.69 |
| ^3A1 | 2 | 0.2457251 | 6.68652 | 53930.429 | 97.18 |
| ^3A1 | 3 | 0.2488195 | 6.77072 | 54609.565 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1862685 | 5.06862 | 40881.214 | 91.29 |
| ^1B1 | 2 | 0.2651725 | 7.21571 | 58198.641 | 91.72 |
| ^1B1 | 3 | 0.2703876 | 7.35762 | 59343.225 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1858913 | 5.05836 | 40798.431 | 96.79 |
| ^3B1 | 2 | 0.2643234 | 7.19260 | 58012.272 | 96.87 |
| ^3B1 | 3 | 0.2678039 | 7.28732 | 58776.166 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1862685 | 5.06862 | 40881.214 | 91.29 |
| ^1B2 | 2 | 0.2651725 | 7.21571 | 58198.641 | 91.72 |
| ^1B2 | 3 | 0.2703876 | 7.35762 | 59343.225 | 91.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1858913 | 5.05836 | 40798.431 | 96.79 |
| ^3B2 | 2 | 0.2643234 | 7.19260 | 58012.272 | 96.87 |
| ^3B2 | 3 | 0.2678039 | 7.28732 | 58776.166 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2497122 | 6.79501 | 54805.487 | 91.44 |
| ^1A2 | 2 | 0.2510107 | 6.83035 | 55090.489 | 91.73 |
| ^1A2 | 3 | 0.3253184 | 8.85236 | 71399.130 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2488216 | 6.77078 | 54610.027 | 97.04 |
| ^3A2 | 2 | 0.2507488 | 6.82322 | 55032.989 | 96.90 |
| ^3A2 | 3 | 0.3249975 | 8.84363 | 71328.705 | 96.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0939928704
2 ^1A1 -107.0452754388
3 ^1A1 -107.0407907340
1 ^3A1 -107.0951830716
2 ^3A1 -107.0492628970
3 ^3A1 -107.0461685234
1 ^1B1 -107.1087194965
2 ^1B1 -107.0298154898
3 ^1B1 -107.0246003843
1 ^3B1 -107.1090966836
2 ^3B1 -107.0306646498
3 ^3B1 -107.0271840932
1 ^1B2 -107.1087194965
2 ^1B2 -107.0298154898
3 ^1B2 -107.0246003843
1 ^3B2 -107.1090966836
2 ^3B2 -107.0306646498
3 ^3B2 -107.0271840932
1 ^1A2 -107.0452758372
2 ^1A2 -107.0439772742
3 ^1A2 -106.9696696355
1 ^3A2 -107.0461664214
2 ^3A2 -107.0442392619
3 ^3A2 -106.9699905195
Total SCF energy: -106.9767383887
Total RSTAR energy: -107.2949880137
Total CCSD energy: -107.2889407940
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2419347 | 6.58338 | 53098.518 | 95.20 |
| ^1A1 | 2 | 0.2837211 | 7.72044 | 62269.572 | 95.14 |
| ^1A1 | 3 | 0.2993629 | 8.14608 | 65702.557 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2384062 | 6.48736 | 52324.109 | 98.35 |
| ^3A1 | 2 | 0.2757671 | 7.50400 | 60523.881 | 98.52 |
| ^3A1 | 3 | 0.2808582 | 7.64254 | 61641.260 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2245378 | 6.10999 | 49280.361 | 95.01 |
| ^1B1 | 2 | 0.3017514 | 8.21107 | 66226.782 | 95.21 |
| ^1B1 | 3 | 0.3062178 | 8.33261 | 67207.049 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2222353 | 6.04733 | 48775.015 | 98.34 |
| ^3B1 | 2 | 0.2992843 | 8.14394 | 65685.312 | 98.41 |
| ^3B1 | 3 | 0.3020822 | 8.22007 | 66299.379 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2245378 | 6.10999 | 49280.361 | 95.01 |
| ^1B2 | 2 | 0.3017514 | 8.21107 | 66226.782 | 95.21 |
| ^1B2 | 3 | 0.3062178 | 8.33261 | 67207.049 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2222353 | 6.04733 | 48775.015 | 98.34 |
| ^3B2 | 2 | 0.2992843 | 8.14394 | 65685.312 | 98.41 |
| ^3B2 | 3 | 0.3020822 | 8.22007 | 66299.379 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2837204 | 7.72042 | 62269.424 | 94.96 |
| ^1A2 | 2 | 0.2849587 | 7.75412 | 62541.208 | 95.19 |
| ^1A2 | 3 | 0.3658413 | 9.95505 | 80292.875 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2808588 | 7.64256 | 61641.380 | 98.45 |
| ^3A2 | 2 | 0.2845615 | 7.74331 | 62454.035 | 98.37 |
| ^3A2 | 3 | 0.3650238 | 9.93280 | 80113.472 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0470061410
2 ^1A1 -107.0052197435
3 ^1A1 -106.9895779134
1 ^3A1 -107.0505346097
2 ^3A1 -107.0131736994
3 ^3A1 -107.0080825442
1 ^1B1 -107.0644029449
2 ^1B1 -106.9871893677
3 ^1B1 -106.9827229467
1 ^3B1 -107.0667054721
2 ^3B1 -106.9896564903
3 ^3B1 -106.9868585944
1 ^1B2 -107.0644029449
2 ^1B2 -106.9871893677
3 ^1B2 -106.9827229467
1 ^3B2 -107.0667054721
2 ^3B2 -106.9896564903
3 ^3B2 -106.9868585944
1 ^1A2 -107.0052204192
2 ^1A2 -107.0039820820
3 ^1A2 -106.9230995334
1 ^3A2 -107.0080819978
2 ^3A2 -107.0043792697
3 ^3A2 -106.9239169517
Total SCF energy: -106.9767383887
Total RSTAR energy: -107.2889407940
Total CC3 energy: -107.2983011725
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2368890 | 6.44608 | 51991.127 | 90.51 |
| ^1A1 | 2 | 0.2818036 | 7.66827 | 61848.738 | 91.32 |
| ^1A1 | 3 | 0.2932732 | 7.98037 | 64366.035 | 89.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2345423 | 6.38222 | 51476.076 | 96.36 |
| ^3A1 | 2 | 0.2756678 | 7.50130 | 60502.091 | 97.12 |
| ^3A1 | 3 | 0.2798639 | 7.61548 | 61423.016 | 96.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2208306 | 6.00911 | 48466.718 | 90.53 |
| ^1B1 | 2 | 0.2986751 | 8.12736 | 65551.604 | 90.96 |
| ^1B1 | 3 | 0.3046755 | 8.29064 | 66868.552 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2194201 | 5.97072 | 48157.141 | 96.56 |
| ^3B1 | 2 | 0.2970599 | 8.08341 | 65197.109 | 96.71 |
| ^3B1 | 3 | 0.3011613 | 8.19502 | 66097.262 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2208306 | 6.00911 | 48466.718 | 90.53 |
| ^1B2 | 2 | 0.2986751 | 8.12736 | 65551.604 | 90.96 |
| ^1B2 | 3 | 0.3046755 | 8.29064 | 66868.552 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2194201 | 5.97072 | 48157.141 | 96.56 |
| ^3B2 | 2 | 0.2970599 | 8.08341 | 65197.109 | 96.71 |
| ^3B2 | 3 | 0.3011613 | 8.19502 | 66097.262 | 96.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2818038 | 7.66827 | 61848.794 | 90.88 |
| ^1A2 | 2 | 0.2831478 | 7.70484 | 62143.750 | 91.07 |
| ^1A2 | 3 | 0.3633281 | 9.88666 | 79741.300 | 90.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2798766 | 7.61583 | 61425.815 | 96.96 |
| ^3A2 | 2 | 0.2829699 | 7.70000 | 62104.706 | 96.85 |
| ^3A2 | 3 | 0.3627887 | 9.87198 | 79622.906 | 96.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0614121660
2 ^1A1 -107.0164975845
3 ^1A1 -107.0050279374
1 ^3A1 -107.0637589106
2 ^3A1 -107.0226333613
3 ^3A1 -107.0184373187
1 ^1B1 -107.0774705546
2 ^1B1 -106.9996260841
3 ^1B1 -106.9936256297
1 ^3B1 -107.0788810907
2 ^3B1 -107.0012412850
3 ^3B1 -106.9971398859
1 ^1B2 -107.0774705546
2 ^1B2 -106.9996260841
3 ^1B2 -106.9936256297
1 ^3B2 -107.0788810907
2 ^3B2 -107.0012412850
3 ^3B2 -106.9971398859
1 ^1A2 -107.0164973308
2 ^1A2 -107.0151534121
3 ^1A2 -106.9349730729
1 ^3A2 -107.0184245625
2 ^3A2 -107.0153313089
3 ^3A2 -106.9355125146
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15678.240 1575.992
Date and time (Linux) : Wed Oct 9 17:19:53 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 21 minutes 20 seconds
Total wall time used in DALTON: 26 minutes 16 seconds
Date and time (Linux) : Wed Oct 9 17:19:53 2019
Host name : nazare078.cluster
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