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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 08:30:23 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.960630 0.000000 1.000000 0.000000
IC 1.960630 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 257763.57 MHz ( 8.598067 cm-1)
@ Nuclear repulsion energy : 49.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.348879 -1.433010 -0.191877
Huckel EHT eigenvalues for symmetry : 2
-0.789252
Huckel EHT eigenvalues for symmetry : 3
-0.789252
Huckel EHT eigenvalues for symmetry : 5
-15.543917 -0.747379 -0.012537
Huckel EHT eigenvalues for symmetry : 6
-0.228148
Huckel EHT eigenvalues for symmetry : 7
-0.228148
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:30:23 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -100.810073219 7.41D+00 -1.01D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.896810
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.200488064 3.51D+00 -3.39D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.817974
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.491667418 4.49D-01 -2.91D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.859376
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.501104390 7.58D-02 -9.44D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862540
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -104.501631069 1.50D-02 -5.27D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863045
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -104.501647845 1.72D-03 -1.68D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862986
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -104.501648086 3.32D-04 -2.40D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862985
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -104.501648092 2.88D-05 -6.28D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862981
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -104.501648092 2.38D-06 -9.79D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862981
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -104.501648092 4.61D-07 -6.54D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -104.501648091955 4.61D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -16.07725483 -1.43640912 -0.59172665 0.42356682 0.53020444
1.08906499 1.58608572 1.94794367 3.52383045 4.02648852
4.95889215 5.16608910 6.02191673 7.83341276 11.65232346
17.75969770
2 B3u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333
4.36888974 5.16488228 7.73305023
3 B2u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333
4.36888974 5.16488228 7.73305023
4 B1g 1.08906499 4.02648852 5.16608910
5 B1u -15.54607712 -0.54565483 0.41641257 0.87470199 1.67615622
1.74701048 2.10041260 4.04040168 4.46393331 4.53229099
6.25342506 7.19461105 7.77406834 12.43714132 14.49105396
55.94553846
6 B2g 0.42140172 1.01358550 2.09478295 3.95975204 5.07934154
5.27850930 6.98124469 12.15909264
7 B3g 0.42140172 1.01358551 2.09478295 3.95975204 5.07934154
5.27850930 6.98124469 12.15909264
8 Au 1.67615622 4.46393331 7.77406834
E(LUMO) : 0.40378234 au (symmetry 2)
- E(HOMO) : -0.54565483 au (symmetry 5)
------------------------------------------
gap : 0.94943717 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.166 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -104.501648091955
@ Nuclear repulsion: 49.000000000000
@ Electronic energy: -153.501648091955
@ Final gradient norm: 0.000000461309
Date and time (Linux) : Wed Oct 9 08:30:23 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7132 -0.0557 0.0106 -0.1254 -0.0859 -0.0000 0.0056
2 N :s 0.0977 0.8978 -0.2285 -0.2627 -0.4727 -0.0000 -0.5432
3 N :s -0.0433 -0.0932 0.1619 0.4181 -0.4861 -0.0000 1.7437
4 N :s -0.0356 -0.2420 0.3413 -1.7560 0.8164 0.0000 -1.2680
5 N :pz -0.0930 -0.6319 1.2329 0.3747 0.2038 -0.0000 0.6315
6 N :pz 0.1099 0.5092 -0.6626 -0.2833 -0.2367 -0.0000 0.8750
7 N :pz 0.0276 0.2344 -0.2211 -0.3773 -2.6875 -0.0000 1.9939
8 N :dxx -0.0075 -0.0018 0.0157 0.0633 -0.0297 -0.0055 0.1363
9 N :dyy -0.0075 -0.0018 0.0157 0.0633 -0.0297 0.0055 0.1363
10 N :dzz 0.0092 0.0084 -0.0247 0.0593 -0.0111 0.0000 -0.0340
11 N :dxx -0.0036 -0.0065 0.0077 0.3157 -0.2815 -0.2612 0.8605
12 N :dyy -0.0036 -0.0065 0.0077 0.3157 -0.2815 0.2612 0.8605
13 N :dzz -0.0123 -0.0849 0.0784 0.5334 0.0663 0.0000 -0.5602
14 N :fxxz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 0.0015 -0.0044
15 N :fyyz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 -0.0015 -0.0044
16 N :fzzz -0.0086 -0.0181 0.0329 -0.0123 -0.0352 -0.0000 0.0970
Orbital 8 9 10 11 12 13
1 N :s -0.6068 0.1823 -0.0000 0.1264 0.0000 1.6465
2 N :s -2.5643 1.1946 -0.0000 0.4352 0.0000 5.1715
3 N :s 0.2053 3.1170 -0.0000 1.7196 -0.0000 -3.4990
4 N :s -0.3331 -1.1630 0.0000 -0.2572 0.0000 -0.5816
5 N :pz -1.5535 -1.3896 -0.0000 0.8567 -0.0000 1.8003
6 N :pz 1.2668 6.4685 0.0000 0.4954 -0.0000 -7.6362
7 N :pz -0.3212 2.1176 -0.0000 0.4123 -0.0000 -0.6819
8 N :dxx 0.0680 0.1680 0.2707 -0.1044 -0.2855 -0.4671
9 N :dyy 0.0680 0.1680 -0.2707 -0.1044 0.2855 -0.4671
10 N :dzz 0.1576 -0.0694 0.0000 -0.1716 0.0000 -0.3506
11 N :dxx 0.3967 0.7316 -0.1634 0.2013 0.0720 -0.9257
12 N :dyy 0.3967 0.7316 0.1634 0.2013 -0.0720 -0.9257
13 N :dzz 1.0051 -1.9144 0.0000 -0.6626 0.0000 0.2305
14 N :fxxz -0.1279 -0.0883 -0.1372 -0.2147 -0.3712 0.6985
15 N :fyyz -0.1279 -0.0883 0.1372 -0.2147 0.3712 0.6985
16 N :fzzz -0.1711 0.1032 -0.0000 0.3865 -0.0000 0.5413
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.9091 -0.1305 -0.4979 -2.0521 -0.0000 0.3335 -0.4599
2 N :px -0.2277 -0.7195 1.7346 3.4165 0.0000 1.4833 3.5016
3 N :px -0.2511 0.7743 -0.2268 0.2132 -0.0000 -0.3601 -0.2062
4 N :dxz -0.0505 0.0199 0.0324 0.1153 -0.0000 -0.4452 0.2458
5 N :dxz -0.0165 -0.0538 1.2350 -0.4826 0.0000 0.9675 -0.4682
6 N :fxxx 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870
7 N :fxyy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870
8 N :fxzz 0.0040 0.0856 -0.2366 -0.3602 -0.0000 -0.6819 -0.3879
Orbital 8
1 N :px -3.4394
2 N :px 2.4999
3 N :px 1.0884
4 N :dxz -0.6743
5 N :dxz -0.8627
6 N :fxxx -0.3137
7 N :fxyy -0.3137
8 N :fxzz 0.7819
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.9091 -0.1305 -0.4979 -2.0521 0.0000 0.3335 -0.4599
2 N :py -0.2277 -0.7195 1.7346 3.4165 -0.0000 1.4833 3.5016
3 N :py -0.2511 0.7743 -0.2268 0.2132 0.0000 -0.3601 -0.2062
4 N :dyz -0.0505 0.0199 0.0324 0.1153 0.0000 -0.4452 0.2458
5 N :dyz -0.0165 -0.0538 1.2350 -0.4826 -0.0000 0.9675 -0.4682
6 N :fxxy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870
7 N :fyyy 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870
8 N :fyzz 0.0040 0.0856 -0.2366 -0.3602 0.0000 -0.6819 -0.3879
Orbital 8
1 N :py -3.4394
2 N :py 2.4999
3 N :py 1.0884
4 N :dyz -0.6743
5 N :dyz -0.8627
6 N :fxxy -0.3137
7 N :fyyy -0.3137
8 N :fyzz 0.7819
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0110 -0.5414 0.5709
2 N :dxy 0.5223 0.3268 -0.1440
3 N :fxyz -0.0030 0.2744 0.7425
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 0.0016 0.0088 -0.0995 0.0000 0.0697 0.1964
2 N :s -0.0317 0.5534 0.2824 -0.1320 -0.0000 0.5736 1.2237
3 N :s 0.0212 -0.0050 -0.2718 1.8303 0.0000 0.1703 -4.4317
4 N :s 0.0206 -0.6961 49.8169 -91.7869 -0.0000 -27.2433 73.5074
5 N :pz -0.0394 0.4083 0.1513 0.2609 -0.0000 0.2447 0.3455
6 N :pz 0.0423 -0.0403 0.0920 0.2221 -0.0000 -1.5225 2.9966
7 N :pz 0.0112 0.1803 -10.8637 17.4287 0.0000 5.5779 -13.3475
8 N :dxx 0.0000 0.0010 0.0049 0.0721 -0.0547 -0.0506 -0.0971
9 N :dyy 0.0000 0.0010 0.0049 0.0721 0.0547 -0.0506 -0.0971
10 N :dzz 0.0028 0.0037 -0.0400 0.2007 0.0000 0.0572 -0.5079
11 N :dxx -0.0012 0.0181 -0.3923 1.6894 -0.9368 0.6725 -3.4155
12 N :dyy -0.0012 0.0181 -0.3923 1.6894 0.9368 0.6725 -3.4155
13 N :dzz -0.0014 0.0113 -0.1566 1.4131 0.0000 -0.4866 -2.7106
14 N :fxxz -0.0029 0.0044 -0.0466 0.1873 0.1359 0.1365 -0.5658
15 N :fyyz -0.0029 0.0044 -0.0466 0.1873 -0.1359 0.1365 -0.5658
16 N :fzzz -0.0028 0.0030 -0.0580 0.1184 0.0000 0.1993 -0.3908
Orbital 8 9 10 11 12
1 N :s -0.0307 0.0000 0.1330 0.3588 -0.0317
2 N :s -0.0203 -0.0000 -0.1949 0.8333 -0.2609
3 N :s 7.6799 -0.0000 -7.4468 5.9597 -7.2500
4 N :s -49.4731 0.0000 19.9739 4.4293 35.1261
5 N :pz 1.3200 -0.0000 -0.3526 -0.1317 1.2581
6 N :pz -11.6758 0.0000 6.9520 -9.2809 13.0954
7 N :pz 8.3660 -0.0000 -2.8291 -1.1054 -6.5694
8 N :dxx -0.2075 0.0500 -0.1886 -0.7031 0.0042
9 N :dyy -0.2075 -0.0500 -0.1886 -0.7031 0.0042
10 N :dzz 1.2089 -0.0000 -0.6870 0.7688 -0.9396
11 N :dxx 3.7497 0.7646 -2.2428 0.9663 -3.3949
12 N :dyy 3.7497 -0.7646 -2.2428 0.9663 -3.3949
13 N :dzz 3.1707 -0.0000 -3.0989 1.9691 -3.1882
14 N :fxxz 1.4236 -0.5835 -1.0135 2.0716 -1.8873
15 N :fyyz 1.4236 0.5835 -1.0135 2.0716 -1.8873
16 N :fzzz 1.2166 -0.0000 -0.3304 0.7416 -1.7759
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614
2 N :px 1.3053 2.9758 -11.5112 18.6770 -0.0000 4.4345 -22.8177
3 N :px 2.8048 2.9635 -2.3609 2.0374 -0.0000 0.8331 -0.6438
4 N :dxz -0.0293 -0.1474 0.4272 -1.2351 0.0000 0.1211 2.0181
5 N :dxz -0.6324 -1.7515 4.6902 -5.1009 0.0000 -1.9196 5.2031
6 N :fxxx -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606
7 N :fxyy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606
8 N :fxzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013
Orbital 8
1 N :px 7.4786
2 N :px -15.3692
3 N :px -2.0727
4 N :dxz -1.3261
5 N :dxz 1.7682
6 N :fxxx 1.0634
7 N :fxyy 1.0634
8 N :fxzz 1.2605
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614
2 N :py 1.3053 2.9758 -11.5112 18.6770 0.0000 4.4345 -22.8177
3 N :py 2.8048 2.9635 -2.3609 2.0374 0.0000 0.8331 -0.6438
4 N :dyz -0.0293 -0.1474 0.4272 -1.2351 -0.0000 0.1211 2.0181
5 N :dyz -0.6324 -1.7515 4.6902 -5.1009 -0.0000 -1.9196 5.2031
6 N :fxxy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606
7 N :fyyy -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606
8 N :fyzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013
Orbital 8
1 N :py 7.4786
2 N :py -15.3692
3 N :py -2.0727
4 N :dyz -1.3261
5 N :dyz 1.7682
6 N :fxxy 1.0634
7 N :fyyy 1.0634
8 N :fyzz 1.2605
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.1093 -0.1000 1.8595
2 N :dxy 1.8736 -1.5292 0.9138
3 N :fxyz -0.2718 1.1670 -1.5080
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:30:23 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -104.8435561458928049
Iter. 1: Coupled cluster CC2 energy : -104.8435445087454383
Iter. 2: Coupled cluster CC2 energy : -104.8446493209156927
Iter. 3: Coupled cluster CC2 energy : -104.8447580833555435
Iter. 4: Coupled cluster CC2 energy : -104.8447329368547400
Iter. 5: Coupled cluster CC2 energy : -104.8447326609475994
Iter. 6: Coupled cluster CC2 energy : -104.8447340414208924
Iter. 7: Coupled cluster CC2 energy : -104.8447340122298783
Iter. 8: Coupled cluster CC2 energy : -104.8447339747947069
Iter. 9: Coupled cluster CC2 energy : -104.8447339775603950
CC2 energy converged to within 0.10D-07 is -104.844733977560
Final 2-norm of the CC vector function: 3.32561012D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5016480920
Total MP2 energy: -104.8435561459
Total CC2 energy: -104.8447339776
+--------------------------------------------+
! 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: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6415102093 17.4563807786
2 0.6773284308 18.4310441659
3 0.7634663506 20.7749761968
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.203223768305833
@@ 1 2 -104.167405546793560
@@ 1 3 -104.081267626986772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4789 %
Double Excitation Contribution : 3.5211 %
||T1||/||T2|| : 5.2346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.926452 |
| 5 5 | 1 2 | 68 | | -0.245872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.069854 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | 807 | -0.038253 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | 1108 | -0.038253 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.038019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196447
Printed all double excitations greater than 0.037529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2082 %
Double Excitation Contribution : 2.7918 %
||T1||/||T2|| : 5.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.271898 |
| 5 5 | 1 2 | 68 | | 0.934843 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.076923 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.037863 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.061606 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.045294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7451 %
Double Excitation Contribution : 4.2549 %
||T1||/||T2|| : 4.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.947533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.094066 |
| 1 1 1 1 | 2 2 3 3 | 28 28 | 406 | 0.044661 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.062189 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.046254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041255
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5563400305 15.1387823226
2 0.6447432922 17.5443574416
3 0.7419893157 20.1905563492
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.288393947014313
@@ 1 2 -104.199990685331286
@@ 1 3 -104.102744661861237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3998 %
Double Excitation Contribution (+/-): 0.2083 % / 0.3919 %
||T1||/||T2|| : 12.8688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.795848 |
| 5 5 | 1 2 | 68 | | 0.560179 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.018068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8612 %
Double Excitation Contribution (+/-): 0.3209 % / 0.8179 %
||T1||/||T2|| : 9.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.573240 |
| 1 1 | 2 3 | 28 | | 0.324664 |
| 5 5 | 1 2 | 68 | | 0.738797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.022701 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.037673 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.022409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7228 %
Double Excitation Contribution (+/-): 0.3495 % / 0.9276 %
||T1||/||T2|| : 8.7920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.921308 |
| 5 5 | 1 2 | 68 | | -0.341238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.033615 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.037067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6021386383 16.3850258334
2 0.6487555163 17.6535356130
3 1.1266601879 30.6579832477
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.242595339298362
@@ 2 2 -104.195978461237189
@@ 2 3 -103.718073789636534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1524 %
Double Excitation Contribution : 3.8476 %
||T1||/||T2|| : 4.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.970672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.044749 |
| 2 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.039356 |
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.053871 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.043277 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.093326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2825 %
Double Excitation Contribution : 2.7175 %
||T1||/||T2|| : 5.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.975815 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053393 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.049890 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.044825 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.033596 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.036615 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.035889 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.044632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5080 %
Double Excitation Contribution : 3.4920 %
||T1||/||T2|| : 5.2570
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 | 22 | | 0.884931 |
| 6 5 | 2 2 | 47 | | 0.407876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.049487 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.056598 |
| 1 1 2 1 | 12 7 1 3 | 33 33 | 1729 | 0.040500 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.052831 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.042927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037374
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5593102098 15.2196050116
2 0.6078127513 16.5394263038
3 1.0665920539 29.0234461739
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.285423767752192
@@ 2 2 -104.236921226243311
@@ 2 3 -103.778141923663497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3228 %
Double Excitation Contribution (+/-): 0.1652 % / 0.5121 %
||T1||/||T2|| : 12.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.625877 |
| 6 5 | 1 2 | 46 | | 0.754587 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.019368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9289 %
Double Excitation Contribution (+/-): 0.2918 % / 0.7793 %
||T1||/||T2|| : 9.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.758759 |
| 6 5 | 1 2 | 46 | | -0.615713 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.021827 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.024662 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2029 %
Double Excitation Contribution (+/-): 0.2132 % / 0.5838 %
||T1||/||T2|| : 11.1563
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 | 22 | | -0.287052 |
| 6 5 | 1 2 | 46 | | 0.210769 |
| 6 5 | 2 2 | 47 | | 0.917891 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.028532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017856
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6021386383 16.3850258340
2 0.6487555164 17.6535356149
3 1.1266601876 30.6579832393
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.242595339274956
@@ 3 2 -104.195978461167854
@@ 3 3 -103.718073789942792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1524 %
Double Excitation Contribution : 3.8476 %
||T1||/||T2|| : 4.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.970672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.039356 |
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.044749 |
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.053871 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.043277 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.093326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2825 %
Double Excitation Contribution : 2.7175 %
||T1||/||T2|| : 5.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.975815 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053393 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.049890 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.044825 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.035889 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.033596 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.036615 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.044632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5080 %
Double Excitation Contribution : 3.4920 %
||T1||/||T2|| : 5.2570
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 | 25 | | 0.884931 |
| 7 5 | 2 2 | 47 | | 0.407876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.056598 |
| 3 1 1 1 | 4 12 2 3 | 11 38 | 1972 | 0.040500 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.042927 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.052831 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.049487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037374
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5593102099 15.2196050136
2 0.6078127514 16.5394263054
3 1.0665920540 29.0234461768
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.285423767681650
@@ 3 2 -104.236921226186325
@@ 3 3 -103.778141923556731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3228 %
Double Excitation Contribution (+/-): 0.1652 % / 0.5121 %
||T1||/||T2|| : 12.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.625877 |
| 7 5 | 1 2 | 46 | | 0.754587 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.019368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9289 %
Double Excitation Contribution (+/-): 0.2918 % / 0.7793 %
||T1||/||T2|| : 9.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.758759 |
| 7 5 | 1 2 | 46 | | -0.615713 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.021827 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.024662 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2029 %
Double Excitation Contribution (+/-): 0.2132 % / 0.5838 %
||T1||/||T2|| : 11.1563
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 | 25 | | -0.287052 |
| 7 5 | 1 2 | 46 | | 0.210769 |
| 7 5 | 2 2 | 47 | | 0.917891 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.028532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017856
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1117223711 30.2515045752
2 1.1163719059 30.3780248529
3 1.1600168632 31.5656645548
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.733011606447718
@@ 4 2 -103.728362071650352
@@ 4 3 -103.684717114352196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4697 %
Double Excitation Contribution : 3.5303 %
||T1||/||T2|| : 5.2275
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 | 17 | | 0.692578 |
| 3 2 | 1 1 | 10 | | 0.692578 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.047520 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043137 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.039331 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.039460 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.047520 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.039460 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043137 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.039331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5593 %
Double Excitation Contribution : 3.4407 %
||T1||/||T2|| : 5.2976
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 | 17 | | -0.693198 |
| 3 2 | 1 1 | 10 | | 0.693198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.047614 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.037430 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.039464 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.037430 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.047614 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.037430 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.037430 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.039464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0690 %
Double Excitation Contribution : 2.9310 %
||T1||/||T2|| : 5.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.978878 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.055181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034240
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0990623096 29.9070067766
2 1.1174635034 30.4077287304
3 1.1552792680 31.4367480302
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.745671667981512
@@ 4 2 -103.727270474204914
@@ 4 3 -103.689454709601648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8403 %
Double Excitation Contribution (+/-): 0.3756 % / 0.7841 %
||T1||/||T2|| : 9.2321
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 | 17 | | 0.691534 |
| 3 2 | 1 1 | 10 | | 0.691534 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023222 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7287 %
Double Excitation Contribution (+/-): 0.3950 % / 0.8763 %
||T1||/||T2|| : 8.8125
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 | 17 | | -0.700972 |
| 3 2 | 1 1 | 10 | | 0.700972 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.024095 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.024095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1456 %
Double Excitation Contribution (+/-): 0.2076 % / 0.6468 %
||T1||/||T2|| : 10.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.977862 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.024903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018487
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6283065502 17.0970909389
2 0.6520400560 17.7429124840
3 0.7599793755 20.6800907771
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.216427427369439
@@ 5 2 -104.192693921564768
@@ 5 3 -104.084754602109086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8645 %
Double Excitation Contribution : 3.1355 %
||T1||/||T2|| : 5.5582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.840505 |
| 5 1 | 1 3 | 29 | | 0.492105 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.061084 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.050285 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.051770 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.073392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8572 %
Double Excitation Contribution : 4.1428 %
||T1||/||T2|| : 4.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.498207 |
| 1 5 | 2 2 | 73 | | 0.253740 |
| 5 1 | 1 3 | 29 | | 0.798802 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057491 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.056932 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.081098 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.049651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9529 %
Double Excitation Contribution : 3.0471 %
||T1||/||T2|| : 5.6407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.947818 |
| 5 1 | 1 3 | 29 | | -0.243720 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.036516 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.036516 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.081129 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.044337 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.055195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034912
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5588482351 15.2070340404
2 0.6483076579 17.6413487661
3 0.7445763348 20.2609527209
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.285885742459214
@@ 5 2 -104.196426319632991
@@ 5 3 -104.100157642722223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5049 %
Double Excitation Contribution (+/-): 0.1316 % / 0.3635 %
||T1||/||T2|| : 14.1767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.798034 |
| 5 1 | 1 3 | 29 | | 0.557771 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004204 |
| 5 1 1 1 | 7 2 1 2 | 7 15 | (-) 1183 | -0.003340 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1202 | 0.003476 |
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.005788 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.005289 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.006022 |
| 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.005178 |
| 5 1 1 1 | 5 2 2 3 | 19 28 | (-) 2287 | -0.003212 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.012483 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.009469 |
| 5 1 1 1 | 2 2 3 3 | 30 28 | (-) 2298 | -0.005131 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.010059 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011088 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.003427 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.006567 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006170 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | -0.003266 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006150 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005192 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011088 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003427 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.006567 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004014 |
| 7 1 3 1 | 3 7 1 3 | 53 33 | (-) 2741 | 0.002827 |
| 1 1 5 1 | 1 1 1 2 | 59 14 | (-) 1151 | -0.003183 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.006126 |
| 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | 0.004494 |
| 1 1 5 1 | 1 1 2 2 | 72 14 | (-) 1164 | 0.004371 |
| 1 1 5 1 | 3 1 2 2 | 74 14 | (-) 1166 | -0.003327 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004204 |
| 1 1 5 1 | 13 1 2 2 | 84 14 | (-) 1176 | -0.003340 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.011045 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.005513 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.010717 |
| 1 1 5 1 | 13 2 1 3 | 71 28 | (+) 2339 | 0.004405 |
| 1 1 5 1 | 13 2 1 3 | 71 28 | (-) 2339 | -0.003536 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (+) 2340 | 0.003391 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008045 |
| 1 1 5 1 | 2 2 2 3 | 73 28 | (-) 2341 | -0.003294 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004249 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003027 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004409 |
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003326 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.003947 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (+) 3497 | -0.003341 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006225 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.003852 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.006486 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006727 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.009700 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004158 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004416 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.003947 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (+) 4145 | -0.003341 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006225 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006727 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.009700 |
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003326 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004158 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004416 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.003852 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.006486 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004409 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.007699 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.003696 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.006682 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.011321 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.007589 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003381 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.002926 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.002897 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005273 |
| 7 5 3 5 | 4 2 1 2 | 54 69 | (-) 5766 | 0.003286 |
| 7 5 3 5 | 6 2 1 2 | 56 69 | (-) 5768 | 0.003143 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004462 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.006603 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005931 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005779 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004037 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (+) 6183 | 0.003122 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | 0.003241 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.006041 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.005917 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.007699 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.003696 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006323 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.004548 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.002842 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.002990 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003750 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004200 |
| 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | -0.003085 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010830 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.003866 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.005607 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003411 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.006057 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005128 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.004894 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007225 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.003519 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.003997 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.002847 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003532 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.003997 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.002842 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.002990 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003750 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004200 |
| 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | -0.003085 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010830 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003866 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.005607 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003411 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.006057 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005128 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.004894 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.003997 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007225 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.003519 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.003997 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | 0.002847 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003532 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.003519 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.003519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.002815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7884 %
Double Excitation Contribution (+/-): 0.3203 % / 0.8913 %
||T1||/||T2|| : 9.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.583835 |
| 1 5 | 2 2 | 73 | | 0.318397 |
| 5 1 | 1 3 | 29 | | 0.733259 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037354 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0315 %
Double Excitation Contribution (+/-): 0.2431 % / 0.7253 %
||T1||/||T2|| : 10.1122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.929400 |
| 5 1 | 1 3 | 29 | | -0.330852 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.031677 |
| 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.019824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019682
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5881220778 16.0036158202
2 0.6236007975 16.9690408949
3 1.0935041845 29.7557624997
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.256611899801911
@@ 6 2 -104.221133180040624
@@ 6 3 -103.751229793059437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9125 %
Double Excitation Contribution : 3.0875 %
||T1||/||T2|| : 5.6026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.779882 |
| 6 1 | 1 3 | 17 | | 0.591801 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.045252 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.045214 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.048221 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.035148 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.049364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7697 %
Double Excitation Contribution : 3.2303 %
||T1||/||T2|| : 5.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.602537 |
| 6 1 | 1 3 | 17 | | 0.756831 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.061854 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | -0.037269 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.038720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6440 %
Double Excitation Contribution : 3.3560 %
||T1||/||T2|| : 5.3663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 3 | 18 | | 0.945852 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.066769 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196615
Printed all double excitations greater than 0.036639
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5631199887 15.3232743687
2 0.6134646056 16.6932210830
3 1.0611995036 28.8767074152
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.281613988865885
@@ 6 2 -104.231269371929628
@@ 6 3 -103.783534473983593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2263 %
Double Excitation Contribution (+/-): 0.1953 % / 0.5784 %
||T1||/||T2|| : 11.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.601029 |
| 6 1 | 1 3 | 17 | | 0.771144 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025387 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.017794 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.018673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0526 %
Double Excitation Contribution (+/-): 0.2413 % / 0.7060 %
||T1||/||T2|| : 10.2253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.789146 |
| 6 1 | 1 3 | 17 | | -0.578809 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | 0.019619 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9004 %
Double Excitation Contribution (+/-): 0.2809 % / 0.8188 %
||T1||/||T2|| : 9.4836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.224882 |
| 6 1 | 2 3 | 18 | | 0.953811 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.023268 |
| 5 1 2 1 | 5 13 1 2 | 29 26 | (-) 5856 | -0.024057 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.026734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020973
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5881220779 16.0036158230
2 0.6236007975 16.9690408942
3 1.0935041847 29.7557625050
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.256611899701355
@@ 7 2 -104.221133180068662
@@ 7 3 -103.751229792864649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9125 %
Double Excitation Contribution : 3.0875 %
||T1||/||T2|| : 5.6026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.779882 |
| 7 1 | 1 3 | 17 | | 0.591801 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.045252 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.045214 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.048221 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.035148 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.049364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7697 %
Double Excitation Contribution : 3.2303 %
||T1||/||T2|| : 5.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.602537 |
| 7 1 | 1 3 | 17 | | 0.756831 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.061854 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | -0.037269 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.038720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6440 %
Double Excitation Contribution : 3.3560 %
||T1||/||T2|| : 5.3663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 3 | 18 | | 0.945852 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.066769 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196615
Printed all double excitations greater than 0.036639
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5631199888 15.3232743713
2 0.6134646057 16.6932210845
3 1.0611995038 28.8767074210
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.281613988767859
@@ 7 2 -104.231269371876195
@@ 7 3 -103.783534473773798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2263 %
Double Excitation Contribution (+/-): 0.1953 % / 0.5784 %
||T1||/||T2|| : 11.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.601029 |
| 7 1 | 1 3 | 17 | | 0.771144 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025387 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.017794 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.018673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0526 %
Double Excitation Contribution (+/-): 0.2413 % / 0.7060 %
||T1||/||T2|| : 10.2253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.789146 |
| 7 1 | 1 3 | 17 | | -0.578809 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | 0.019619 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9004 %
Double Excitation Contribution (+/-): 0.2809 % / 0.8188 %
||T1||/||T2|| : 9.4836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.224882 |
| 7 1 | 2 3 | 18 | | 0.953811 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.023268 |
| 5 1 3 1 | 2 13 1 2 | 29 26 | (-) 7451 | -0.024057 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.026734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020973
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1209623817 30.5029380543
2 1.1223168712 30.5397955877
3 1.1769947922 32.0276575035
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.723771595827287
@@ 8 2 -103.722417106355834
@@ 8 3 -103.667739185367694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5042 %
Double Excitation Contribution : 3.4958 %
||T1||/||T2|| : 5.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678826 |
| 7 2 | 1 1 | 10 | | 0.678826 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.042903 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.038531 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.038034 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042903 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.038531 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.038035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7189 %
Double Excitation Contribution : 3.2811 %
||T1||/||T2|| : 5.4293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.678337 |
| 7 2 | 1 1 | 10 | | 0.678337 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.042644 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.038383 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.037753 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.042644 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.038383 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.037753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8434 %
Double Excitation Contribution : 2.1566 %
||T1||/||T2|| : 6.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.986324 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.032687 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.032687 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.037009 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.032609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029371
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0977847404 29.8722423499
2 1.1230779210 30.5605048047
3 1.1630248877 31.6475170660
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.746949237196574
@@ 8 2 -103.721656056608936
@@ 8 3 -103.681709089821581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9995 %
Double Excitation Contribution (+/-): 0.3207 % / 0.6798 %
||T1||/||T2|| : 9.9475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.334865 |
| 6 3 | 1 1 | 18 | | 0.636552 |
| 7 2 | 1 1 | 10 | | 0.636552 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.004879 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.005650 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011692 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.008173 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.004879 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.005650 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.005057 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008024 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005739 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006845 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005716 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006137 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004773 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009207 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004773 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.005312 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004942 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.014146 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006154 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.006940 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.005060 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.004292 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006845 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005716 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008024 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005739 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006137 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009207 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.005312 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004942 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.006940 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.005060 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.004292 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.014146 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006154 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004852 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006422 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.006463 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015017 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006296 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.008003 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016859 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.019236 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.012757 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015205 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007901 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009217 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.009128 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009625 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (+) 9027 | -0.004287 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004976 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017017 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017170 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.010241 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007386 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004225 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005739 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.006170 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007365 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007949 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006506 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016859 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.019236 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.012757 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015205 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007901 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009217 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.009128 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009625 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (+) 9675 | -0.004287 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004976 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011692 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015017 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006296 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.008173 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.008003 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004225 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005739 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.006170 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004852 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006422 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.006463 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017017 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007365 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007949 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017170 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.010241 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007386 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006506 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.005147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.004001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7384 %
Double Excitation Contribution (+/-): 0.4017 % / 0.8599 %
||T1||/||T2|| : 8.8467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.685363 |
| 7 2 | 1 1 | 10 | | 0.685363 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | 0.005237 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | -0.005237 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.012985 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.009427 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | 0.007612 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | -0.006250 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007612 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.006250 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.011477 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | -0.005090 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006417 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | -0.012568 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.011634 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | 0.007418 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.010592 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.007418 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.005254 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005908 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | 0.005452 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.015411 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006692 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007339 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.005589 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007612 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006250 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.007612 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006250 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.011477 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005090 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.006417 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.011634 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.010592 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | 0.005254 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.005908 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005452 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007339 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.005589 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.015411 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.006692 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005237 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.007084 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.007101 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.017247 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.007492 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.008801 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.018748 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.021551 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014090 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.016860 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.008607 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.010072 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.010044 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010619 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (+) 9027 | -0.004645 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.005420 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018779 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.019079 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.011536 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007840 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004712 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.006363 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.006793 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.008061 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.008722 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007332 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.018748 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.021551 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.014090 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.016860 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.008607 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.010072 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.010044 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.010619 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (+) 9675 | 0.004645 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.005420 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.012985 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.017247 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | -0.007492 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | 0.009427 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | -0.008801 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | 0.004712 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.006363 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | -0.006793 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005237 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.007084 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.007101 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.018779 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | -0.008061 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | -0.008722 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.019079 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.011536 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007840 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.007332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.004493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3445 %
Double Excitation Contribution (+/-): 0.1548 % / 0.5007 %
||T1||/||T2|| : 12.3105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.937160 |
| 6 3 | 1 1 | 18 | | -0.232906 |
| 7 2 | 1 1 | 10 | | -0.232906 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 6 2 2 2 | 77 5 | (-) 413 | 0.004407 |
| 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.009780 |
| 5 3 1 2 | 11 3 1 1 | 11 12 | (-) 935 | 0.006345 |
| 5 3 1 2 | 9 3 3 1 | 37 12 | (+) 961 | 0.004262 |
| 5 3 1 2 | 12 3 3 1 | 40 12 | (-) 964 | 0.006554 |
| 5 3 1 2 | 14 7 1 1 | 14 16 | (+) 1274 | 0.005061 |
| 5 3 1 2 | 14 7 1 1 | 14 16 | (-) 1274 | 0.005854 |
| 5 3 1 2 | 6 7 2 1 | 20 16 | (-) 1280 | -0.003767 |
| 5 3 1 2 | 9 7 2 1 | 23 16 | (+) 1283 | -0.006106 |
| 5 3 1 2 | 9 7 2 1 | 23 16 | (-) 1283 | -0.006724 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | 0.004178 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | 0.005343 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (+) 1225 | 0.007230 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.010432 |
| 7 3 3 2 | 2 7 1 1 | 52 16 | (-) 1312 | -0.003369 |
| 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.009681 |
| 1 3 5 2 | 5 2 1 1 | 63 11 | (+) 903 | -0.004405 |
| 1 3 5 2 | 8 2 1 1 | 66 11 | (-) 906 | -0.006088 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.003805 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004570 |
| 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.003964 |
| 1 3 5 2 | 4 6 2 1 | 75 15 | (-) 1251 | -0.007036 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.011087 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.015173 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004178 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.005343 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (+) 1457 | 0.007230 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.010432 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.004557 |
| 5 2 1 3 | 3 3 1 1 | 3 19 | (+) 1515 | -0.006106 |
| 5 2 1 3 | 3 3 1 1 | 3 19 | (-) 1515 | -0.006724 |
| 5 2 1 3 | 4 3 3 1 | 32 19 | (-) 1544 | -0.003369 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | -0.003805 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | -0.004570 |
| 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.003964 |
| 7 2 3 3 | 5 2 1 1 | 55 18 | (-) 1483 | -0.007036 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.011087 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.015173 |
| 1 2 5 3 | 7 2 2 1 | 78 18 | (+) 1506 | 0.005061 |
| 1 2 5 3 | 7 2 2 1 | 78 18 | (-) 1506 | 0.005854 |
| 1 2 5 3 | 13 2 2 1 | 84 18 | (-) 1512 | -0.003767 |
| 5 8 1 5 | 13 1 2 2 | 27 27 | (-) 2211 | 0.004660 |
| 6 8 2 5 | 5 2 1 1 | 47 25 | (-) 2063 | 0.004021 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.014956 |
| 7 8 3 5 | 3 3 1 1 | 53 26 | (-) 2153 | -0.008045 |
| 1 8 5 5 | 8 2 2 1 | 79 25 | (-) 2095 | -0.003791 |
| 1 8 5 5 | 2 3 2 1 | 73 26 | (-) 2173 | 0.003315 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | 0.005487 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.004153 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.004686 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.004555 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | 0.004744 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | -0.005136 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004816 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.005980 |
| 6 7 1 5 | 1 5 1 2 | 1 50 | (-) 5132 | 0.004125 |
| 6 7 1 5 | 2 5 1 2 | 2 50 | (-) 5133 | -0.003575 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | -0.003920 |
| 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.005715 |
| 5 7 2 5 | 12 2 1 2 | 36 47 | (-) 5002 | 0.004727 |
| 5 7 2 5 | 10 3 1 2 | 34 48 | (-) 5055 | 0.004039 |
| 5 7 2 5 | 8 4 1 2 | 32 49 | (-) 5108 | 0.004794 |
| 5 7 2 5 | 6 5 1 2 | 30 50 | (-) 5161 | 0.004560 |
| 5 7 2 5 | 11 5 1 2 | 35 50 | (+) 5166 | -0.003658 |
| 5 7 2 5 | 11 5 1 2 | 35 50 | (-) 5166 | 0.004560 |
| 2 7 5 5 | 6 5 2 2 | 54 50 | (-) 5185 | 0.003413 |
| 2 7 5 5 | 7 5 2 2 | 55 50 | (-) 5186 | -0.003871 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.005487 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.004153 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | 0.004744 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.004686 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | -0.005136 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.004555 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | -0.003920 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004816 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.005980 |
| 7 6 1 5 | 1 5 1 2 | 1 50 | (-) 8047 | 0.004125 |
| 7 6 1 5 | 2 5 1 2 | 2 50 | (-) 8048 | -0.003575 |
| 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.005715 |
| 5 6 3 5 | 5 5 1 2 | 32 50 | (+) 8078 | 0.003658 |
| 5 6 3 5 | 5 5 1 2 | 32 50 | (-) 8078 | -0.004560 |
| 3 6 5 5 | 1 2 2 2 | 49 47 | (-) 7930 | 0.004727 |
| 3 6 5 5 | 6 3 1 2 | 47 48 | (-) 7983 | 0.004039 |
| 3 6 5 5 | 4 4 1 2 | 45 49 | (-) 8036 | 0.004794 |
| 3 6 5 5 | 2 5 1 2 | 43 50 | (-) 8089 | 0.004560 |
| 3 6 5 5 | 6 5 2 2 | 54 50 | (-) 8100 | 0.003413 |
| 3 6 5 5 | 7 5 2 2 | 55 50 | (-) 8101 | -0.003871 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005895 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.006678 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.007798 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004925 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005976 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.003477 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.003511 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003750 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.006627 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.006435 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004427 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.006678 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.007798 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004925 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005976 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.003477 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.003511 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003750 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.004557 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005895 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.006627 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.006435 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004427 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.015212 |
| 8 5 1 5 | 2 8 1 2 | 2 75 | (+) 10562 | 0.004713 |
| 8 5 1 5 | 1 8 2 2 | 4 75 | (+) 10564 | 0.005133 |
| 8 5 1 5 | 1 8 2 2 | 4 75 | (-) 10564 | 0.006281 |
| 8 5 1 5 | 2 8 2 2 | 5 75 | (-) 10565 | 0.004271 |
| 8 5 1 5 | 3 8 2 2 | 6 75 | (+) 10566 | -0.003456 |
| 8 5 1 5 | 2 11 1 2 | 2 78 | (+) 10655 | -0.003343 |
| 8 5 1 5 | 2 11 1 2 | 2 78 | (-) 10655 | 0.003478 |
| 8 5 1 5 | 1 11 2 2 | 4 78 | (+) 10657 | -0.003486 |
| 8 5 1 5 | 3 11 3 2 | 9 78 | (+) 10662 | -0.003343 |
| 8 5 1 5 | 3 11 3 2 | 9 78 | (-) 10662 | 0.003478 |
| 7 5 2 5 | 5 8 1 2 | 14 75 | (-) 10574 | 0.004459 |
| 7 5 2 5 | 7 8 1 2 | 16 75 | (-) 10576 | 0.006143 |
| 7 5 2 5 | 8 8 1 2 | 17 75 | (+) 10577 | 0.003658 |
| 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.008451 |
| 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.009131 |
| 7 5 2 5 | 5 9 1 2 | 14 76 | (-) 10605 | 0.004804 |
| 7 5 2 5 | 6 9 1 2 | 15 76 | (-) 10606 | -0.005202 |
| 7 5 2 5 | 7 9 1 2 | 16 76 | (-) 10607 | -0.003680 |
| 7 5 2 5 | 2 11 1 2 | 11 78 | (+) 10664 | -0.003486 |
| 6 5 3 5 | 5 7 1 2 | 22 74 | (-) 10551 | 0.005381 |
| 6 5 3 5 | 7 7 1 2 | 24 74 | (-) 10553 | -0.003665 |
| 6 5 3 5 | 4 8 1 2 | 21 75 | (-) 10581 | 0.004459 |
| 6 5 3 5 | 6 8 1 2 | 23 75 | (-) 10583 | 0.006143 |
| 6 5 3 5 | 7 8 1 2 | 24 75 | (+) 10584 | 0.003658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003239
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -104.8447339775603950
Iter. 1: Coupled cluster CCSD energy : -104.8531075621156532
Iter. 2: Coupled cluster CCSD energy : -104.8565252263013861
Iter. 3: Coupled cluster CCSD energy : -104.8565173585963777
Iter. 4: Coupled cluster CCSD energy : -104.8564973088949728
Iter. 5: Coupled cluster CCSD energy : -104.8565024557426710
Iter. 6: Coupled cluster CCSD energy : -104.8565027870622401
Iter. 7: Coupled cluster CCSD energy : -104.8565027450796379
Iter. 8: Coupled cluster CCSD energy : -104.8565027839344026
Iter. 9: Coupled cluster CCSD energy : -104.8565027827613108
CCSD energy converged to within 0.10D-07 is -104.856502782761
Final 2-norm of the CC vector function: 4.56626330D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5016480920
Total RSTAR energy: -104.8447339776
Total CCSD energy: -104.8565027828
+--------------------------------------------+
! 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: 13845
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 0.6431693500 17.5015282962
2 0.6760153071 18.3953122545
3 0.7658605710 20.8401262484
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.213333432714379
@@ 1 2 -104.180487475616403
@@ 1 3 -104.090642211773769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0438 %
Double Excitation Contribution : 3.9562 %
||T1||/||T2|| : 4.9272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.928868 |
| 5 5 | 1 2 | 68 | | -0.224646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076006 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.040569 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.042922 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.040940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3278 %
Double Excitation Contribution : 3.6722 %
||T1||/||T2|| : 5.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.248196 |
| 5 5 | 1 2 | 68 | | 0.934092 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089823 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.042119 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.070023 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.056321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196293
Printed all double excitations greater than 0.038326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2459 %
Double Excitation Contribution : 4.7541 %
||T1||/||T2|| : 4.4760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.941674 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.104433 |
| 1 1 1 1 | 2 2 3 3 | 28 28 | 406 | 0.047668 |
| 1 1 1 1 | 5 2 3 3 | 31 28 | 493 | -0.044023 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.063980 |
| 5 1 5 1 | 2 2 2 3 | 69 28 | 2374 | 0.045931 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.051763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043608
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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 0.5559695683 15.1287015316
2 0.6460341159 17.5794825393
3 0.7436917470 20.2368818612
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.300533214479941
@@ 1 2 -104.210468666904774
@@ 1 3 -104.112811035767336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3224 %
Double Excitation Contribution (+/-): 0.2255 % / 0.4521 %
||T1||/||T2|| : 12.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.792366 |
| 5 5 | 1 2 | 68 | | 0.563034 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.023445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7419 %
Double Excitation Contribution (+/-): 0.2881 % / 0.9700 %
||T1||/||T2|| : 8.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.577892 |
| 1 1 | 2 3 | 28 | | 0.338481 |
| 5 5 | 1 2 | 68 | | 0.728220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.026711 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.042934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6511 %
Double Excitation Contribution (+/-): 0.2983 % / 1.0507 %
||T1||/||T2|| : 8.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.915081 |
| 5 5 | 1 2 | 68 | | -0.354495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.034868 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.043206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023229
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.6011773908 16.3588689593
2 0.6479153874 17.6306745415
3 1.1238472290 30.5814387409
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.255325391963240
@@ 2 2 -104.208587395382764
@@ 2 3 -103.732655553787410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5059 %
Double Excitation Contribution : 4.4941 %
||T1||/||T2|| : 4.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.964134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.042473 |
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.062029 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.048784 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.101871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4918 %
Double Excitation Contribution : 3.5082 %
||T1||/||T2|| : 5.2445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.968500 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.062171 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.059220 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.052824 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.037511 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.040124 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.038046 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9591 %
Double Excitation Contribution : 5.0409 %
||T1||/||T2|| : 4.3403
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 | 22 | | 0.824466 |
| 6 5 | 2 2 | 47 | | 0.504147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.051900 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.056116 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.045465 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052891 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.079072 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.047386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044904
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.5575436552 15.1715346158
2 0.6077654845 16.5381401080
3 1.0628493264 28.9216013776
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.298959127548898
@@ 2 2 -104.248737298272673
@@ 2 3 -103.793653456374940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1635 %
Double Excitation Contribution (+/-): 0.1570 % / 0.6795 %
||T1||/||T2|| : 10.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.640834 |
| 6 5 | 1 2 | 46 | | 0.741265 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.018627 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8091 %
Double Excitation Contribution (+/-): 0.2664 % / 0.9246 %
||T1||/||T2|| : 9.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.747193 |
| 6 5 | 1 2 | 46 | | -0.627732 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.025653 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027182 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2574 % / 0.9845 %
||T1||/||T2|| : 8.9173
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 | 22 | | -0.258636 |
| 6 5 | 1 2 | 46 | | 0.213309 |
| 6 5 | 2 2 | 47 | | 0.923250 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.026110 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.048871 |
| 6 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.032821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.6011773909 16.3588689617
2 0.6479153874 17.6306745434
3 1.1238472290 30.5814387424
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.255325391877605
@@ 3 2 -104.208587395312719
@@ 3 3 -103.732655553731902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5059 %
Double Excitation Contribution : 4.4941 %
||T1||/||T2|| : 4.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.964134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.042473 |
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.062029 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.048784 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.101871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4918 %
Double Excitation Contribution : 3.5082 %
||T1||/||T2|| : 5.2445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.968500 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.062171 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.059220 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.052824 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.038046 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.037511 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.040124 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9591 %
Double Excitation Contribution : 5.0409 %
||T1||/||T2|| : 4.3403
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 | 25 | | 0.824466 |
| 7 5 | 2 2 | 47 | | 0.504147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.056116 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.045465 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.051900 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052891 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.079072 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.047386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044904
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.5575436552 15.1715346166
2 0.6077654846 16.5381401104
3 1.0628493264 28.9216013787
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.298959127520476
@@ 3 2 -104.248737298182974
@@ 3 3 -103.793653456335818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1635 %
Double Excitation Contribution (+/-): 0.1570 % / 0.6795 %
||T1||/||T2|| : 10.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.640834 |
| 7 5 | 1 2 | 46 | | 0.741265 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.018627 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8091 %
Double Excitation Contribution (+/-): 0.2664 % / 0.9246 %
||T1||/||T2|| : 9.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.747193 |
| 7 5 | 1 2 | 46 | | -0.627732 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.025653 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027182 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2574 % / 0.9845 %
||T1||/||T2|| : 8.9173
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 | 25 | | -0.258636 |
| 7 5 | 1 2 | 46 | | 0.213309 |
| 7 5 | 2 2 | 47 | | 0.923250 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.026110 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.048871 |
| 7 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.032821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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 1.1100248972 30.2053139610
2 1.1136096625 30.3028603851
3 1.1503855028 31.3035819074
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.746477885536763
@@ 4 2 -103.742893120300820
@@ 4 3 -103.706117279918971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7720 %
Double Excitation Contribution : 4.2280 %
||T1||/||T2|| : 4.7594
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 | 17 | | 0.690031 |
| 3 2 | 1 1 | 10 | | 0.690031 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.047807 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.043707 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.047807 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.043707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7191 %
Double Excitation Contribution : 4.2809 %
||T1||/||T2|| : 4.7286
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 | 17 | | -0.689989 |
| 3 2 | 1 1 | 10 | | 0.689989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.047672 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.043856 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.047672 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.043856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1270 %
Double Excitation Contribution : 4.8730 %
||T1||/||T2|| : 4.4183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.969422 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.070842 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.062430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044150
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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 1.0966262660 29.8407186595
2 1.1147772204 30.3346312536
3 1.1473293087 31.2204186341
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.759876516737322
@@ 4 2 -103.741725562332448
@@ 4 3 -103.709173474071278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6702 %
Double Excitation Contribution (+/-): 0.3491 % / 0.9806 %
||T1||/||T2|| : 8.6140
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 | 17 | | 0.689723 |
| 3 2 | 1 1 | 10 | | 0.689723 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.024154 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.024154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5457 %
Double Excitation Contribution (+/-): 0.3570 % / 1.0973 %
||T1||/||T2|| : 8.2318
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 | 17 | | -0.700126 |
| 3 2 | 1 1 | 10 | | 0.700126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.024510 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.024510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7495 %
Double Excitation Contribution (+/-): 0.2320 % / 1.0185 %
||T1||/||T2|| : 8.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.973902 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.031945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022365
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6256485618 17.0247633948
2 0.6542794546 17.8038496207
3 0.7600774659 20.6827599535
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.230854220988277
@@ 5 2 -104.202223328126763
@@ 5 3 -104.096425316877855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6714 %
Double Excitation Contribution : 4.3286 %
||T1||/||T2|| : 4.7013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.835615 |
| 5 1 | 1 3 | 29 | | 0.486513 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.069171 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.059086 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.068868 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.092346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2814 %
Double Excitation Contribution : 4.7186 %
||T1||/||T2|| : 4.4936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.489338 |
| 1 5 | 2 2 | 73 | | 0.279117 |
| 5 1 | 1 3 | 29 | | 0.792206 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.063741 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061731 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.085574 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1527 %
Double Excitation Contribution : 3.8473 %
||T1||/||T2|| : 4.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.934377 |
| 5 1 | 1 3 | 29 | | -0.274111 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.096919 |
| 5 5 1 5 | 7 4 2 2 | 21 71 | 5901 | 0.041641 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.048851 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.063741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039229
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5585333151 15.1984646300
2 0.6497808365 17.6814359939
3 0.7454907211 20.2858344366
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.297969467707034
@@ 5 2 -104.206721946274868
@@ 5 3 -104.111012061668674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4177 %
Double Excitation Contribution (+/-): 0.1180 % / 0.4643 %
||T1||/||T2|| : 13.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.799477 |
| 5 1 | 1 3 | 29 | | 0.554425 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003203 |
| 5 1 1 1 | 7 2 1 2 | 7 15 | (-) 1183 | -0.003257 |
| 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.005167 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.004599 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.005899 |
| 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.004922 |
| 5 1 1 1 | 5 2 2 3 | 19 28 | (-) 2287 | -0.003381 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.014656 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.009267 |
| 5 1 1 1 | 2 2 3 3 | 30 28 | (-) 2298 | -0.004628 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.011646 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010375 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.003067 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.006267 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.005211 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | -0.003093 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | -0.003505 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006212 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005571 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010375 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003067 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.006267 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004428 |
| 7 1 3 1 | 3 7 1 3 | 53 33 | (-) 2741 | 0.003178 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004934 |
| 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | 0.004037 |
| 1 1 5 1 | 1 1 2 2 | 72 14 | (-) 1164 | 0.004579 |
| 1 1 5 1 | 3 1 2 2 | 74 14 | (-) 1166 | -0.003813 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003203 |
| 1 1 5 1 | 13 1 2 2 | 84 14 | (-) 1176 | -0.003257 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.012731 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.005389 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.012064 |
| 1 1 5 1 | 13 2 1 3 | 71 28 | (+) 2339 | 0.004134 |
| 1 1 5 1 | 13 2 1 3 | 71 28 | (-) 2339 | -0.003974 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (+) 2340 | 0.003227 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.009241 |
| 1 1 5 1 | 2 2 2 3 | 73 28 | (-) 2341 | -0.004001 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.003650 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004882 |
| 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003855 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004492 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (+) 3497 | -0.003180 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007202 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.003766 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.007236 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006482 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.010835 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.003886 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004749 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004492 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (+) 4145 | -0.003180 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007202 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006482 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.010835 |
| 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003855 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.003886 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004749 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.003766 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.007236 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004882 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.008529 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.003724 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008763 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013064 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.008647 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.004102 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004562 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003468 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005789 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.003899 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.007365 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006060 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005551 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004530 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | 0.003633 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009965 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003237 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006813 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.008529 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.003724 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006769 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.006673 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004115 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003776 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.005481 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.006596 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.009702 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.003411 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004857 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003260 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003486 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004238 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.008398 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007196 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006586 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | -0.003425 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007508 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.003666 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.004463 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003641 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003406 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.004463 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004115 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003776 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.005481 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.006596 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.009702 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003411 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004857 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003260 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003486 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004238 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.008398 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007196 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006586 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | -0.003425 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.004463 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007508 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.003666 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.004463 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003641 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003406 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.003666 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.003666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.003052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6999 %
Double Excitation Contribution (+/-): 0.2627 % / 1.0374 %
||T1||/||T2|| : 8.7130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.577303 |
| 1 5 | 2 2 | 73 | | 0.342971 |
| 5 1 | 1 3 | 29 | | 0.726735 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.038635 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8870 %
Double Excitation Contribution (+/-): 0.2091 % / 0.9039 %
||T1||/||T2|| : 9.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.918593 |
| 5 1 | 1 3 | 29 | | -0.353527 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.039708 |
| 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.023250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021100
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5858159095 15.9408617907
2 0.6245167246 16.9939645373
3 1.0921307624 29.7183897842
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.270686873226481
@@ 6 2 -104.231986058210396
@@ 6 3 -103.764372020324259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0334 %
Double Excitation Contribution : 3.9666 %
||T1||/||T2|| : 4.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.794968 |
| 6 1 | 1 3 | 17 | | 0.564189 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.059087 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051713 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.047396 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.040150 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.060990 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.046368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195993
Printed all double excitations greater than 0.039832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2378 %
Double Excitation Contribution : 3.7622 %
||T1||/||T2|| : 5.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.574307 |
| 6 1 | 1 3 | 17 | | 0.773436 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.072181 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.041487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6154 %
Double Excitation Contribution : 4.3846 %
||T1||/||T2|| : 4.6698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 3 | 18 | | 0.938912 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.041999 |
| 7 1 3 2 | 8 7 1 1 | 58 28 | 2326 | -0.042397 |
| 5 6 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.051113 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.092520 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041879
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5620599169 15.2944283483
2 0.6128876013 16.6775199976
3 1.0583642710 28.7995568119
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.294442865842200
@@ 6 2 -104.243615181419912
@@ 6 3 -103.798138511776529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1098 %
Double Excitation Contribution (+/-): 0.1619 % / 0.7283 %
||T1||/||T2|| : 10.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.621185 |
| 6 1 | 1 3 | 17 | | 0.754394 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029167 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.020512 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.020411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8953 %
Double Excitation Contribution (+/-): 0.2125 % / 0.8922 %
||T1||/||T2|| : 9.4617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.771177 |
| 6 1 | 1 3 | 17 | | -0.598147 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022468 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.033140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5562 %
Double Excitation Contribution (+/-): 0.2432 % / 1.2006 %
||T1||/||T2|| : 8.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.233092 |
| 6 1 | 2 3 | 18 | | 0.950145 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.024604 |
| 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.031063 |
| 5 1 2 1 | 5 13 1 2 | 29 26 | (-) 5856 | -0.029939 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.044256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024032
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5858159096 15.9408617918
2 0.6245167246 16.9939645388
3 1.0921307625 29.7183897857
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.270686873182825
@@ 7 2 -104.231986058153907
@@ 7 3 -103.764372020267672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0334 %
Double Excitation Contribution : 3.9666 %
||T1||/||T2|| : 4.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.794968 |
| 7 1 | 1 3 | 17 | | 0.564189 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.059087 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051713 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.047396 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.040150 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.060990 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.046368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195993
Printed all double excitations greater than 0.039832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2378 %
Double Excitation Contribution : 3.7622 %
||T1||/||T2|| : 5.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.574307 |
| 7 1 | 1 3 | 17 | | 0.773436 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.072181 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.041487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6154 %
Double Excitation Contribution : 4.3846 %
||T1||/||T2|| : 4.6698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 3 | 18 | | 0.938912 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.041999 |
| 1 1 5 3 | 4 9 1 1 | 62 33 | 2750 | -0.042397 |
| 5 7 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.051113 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.092520 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041879
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5620599169 15.2944283488
2 0.6128876014 16.6775199994
3 1.0583642710 28.7995568135
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.294442865824792
@@ 7 2 -104.243615181353576
@@ 7 3 -103.798138511716814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1098 %
Double Excitation Contribution (+/-): 0.1619 % / 0.7283 %
||T1||/||T2|| : 10.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.621185 |
| 7 1 | 1 3 | 17 | | 0.754394 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029167 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.020512 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.020411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8953 %
Double Excitation Contribution (+/-): 0.2125 % / 0.8922 %
||T1||/||T2|| : 9.4617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.771177 |
| 7 1 | 1 3 | 17 | | -0.598147 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022468 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.033140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5562 %
Double Excitation Contribution (+/-): 0.2432 % / 1.2006 %
||T1||/||T2|| : 8.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.233092 |
| 7 1 | 2 3 | 18 | | 0.950145 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.024604 |
| 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.031063 |
| 5 1 3 1 | 2 13 1 2 | 29 26 | (-) 7451 | -0.029939 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.044256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024032
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1193517214 30.4591097568
2 1.1232408272 30.5649377084
3 1.1699254845 31.8352918563
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.737151061373581
@@ 8 2 -103.733261955593264
@@ 8 3 -103.686577298241986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4273 %
Double Excitation Contribution : 4.5727 %
||T1||/||T2|| : 4.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.670663 |
| 7 2 | 1 1 | 10 | | 0.670663 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.048000 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.048000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.195374
Printed all double excitations greater than 0.042768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3703 %
Double Excitation Contribution : 3.6297 %
||T1||/||T2|| : 5.1527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.675329 |
| 7 2 | 1 1 | 10 | | 0.675329 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.040391 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.039412 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.040391 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.039412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7076 %
Double Excitation Contribution : 4.2924 %
||T1||/||T2|| : 4.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.971935 |
+-----------------------------------------------------------------------------+
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.046523 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.069946 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.069946 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.047215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0981577710 29.8823930290
2 1.1210463417 30.5052227203
3 1.1566525640 31.4741173156
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.758345011790837
@@ 8 2 -103.735456441093334
@@ 8 3 -103.699850218790928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9593 %
Double Excitation Contribution (+/-): 0.2570 % / 0.7837 %
||T1||/||T2|| : 9.7512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.361608 |
| 6 3 | 1 1 | 18 | | 0.627413 |
| 7 2 | 1 1 | 10 | | 0.627413 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004308 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.004714 |
| 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004415 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005002 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007020 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.004714 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008721 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006597 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005002 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007020 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.006790 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.004455 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008314 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006506 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006557 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006389 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.004431 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008177 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004243 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007680 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004828 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.012923 |
| 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004730 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004828 |
| 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.004200 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004894 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005413 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.013054 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.005286 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007028 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.004404 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.006770 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005503 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.004995 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.004455 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006557 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006389 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008314 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006506 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.004431 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008177 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004243 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007680 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.012923 |
| 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004730 |
| 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.004200 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004894 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005413 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007028 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.004404 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.004995 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.013054 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.005286 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.006770 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005503 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005904 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005038 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005450 |
| 8 1 1 1 | 3 12 1 2 | 3 25 | (-) 9013 | 0.004161 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012647 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005811 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007013 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.014523 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.018429 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.010788 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014379 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006826 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008914 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008365 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009864 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004873 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014928 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.018317 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.010549 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004744 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.008795 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005494 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004339 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007134 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007157 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006769 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.014523 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.018429 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.010788 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014379 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006826 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008914 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008365 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009864 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004873 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008721 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012647 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005811 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006597 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007013 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005494 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004339 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005904 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005038 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005450 |
| 4 2 5 2 | 3 6 2 1 | 31 45 | (-) 9661 | 0.004161 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014928 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007134 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007157 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.018317 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.010549 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.004744 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.008795 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006769 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.008490 |
| 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.004929 |
| 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.004081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4994 %
Double Excitation Contribution (+/-): 0.3397 % / 1.1609 %
||T1||/||T2|| : 8.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.682167 |
| 7 2 | 1 1 | 10 | | 0.682167 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.025604 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.025604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7656 %
Double Excitation Contribution (+/-): 0.1395 % / 1.0949 %
||T1||/||T2|| : 8.9449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.923715 |
| 6 3 | 1 1 | 18 | | -0.252039 |
| 7 2 | 1 1 | 10 | | -0.252039 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027073 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.027073 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.022836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022221
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -104.8565027827613108
Iter. 1: Coupled cluster CC3 energy : -104.8637234181821185
Iter. 2: Coupled cluster CC3 energy : -104.8638642330917747
Iter. 3: Coupled cluster CC3 energy : -104.8639873046245157
Iter. 4: Coupled cluster CC3 energy : -104.8640005021748465
Iter. 5: Coupled cluster CC3 energy : -104.8639973274296437
Iter. 6: Coupled cluster CC3 energy : -104.8639974480231274
Iter. 7: Coupled cluster CC3 energy : -104.8639975820988326
Iter. 8: Coupled cluster CC3 energy : -104.8639975580167061
Iter. 9: Coupled cluster CC3 energy : -104.8639975585317927
CC3 energy converged to within 0.10D-07 is -104.863997558532
Final 2-norm of the CC vector function: 1.21107437D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5016480920
Total RSTAR energy: -104.8565027828
Total CC3 energy: -104.8639975585
+--------------------------------------------+
! 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: 13845
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= 0.765861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6410415952 17.4436291420
2 0.6752197424 18.3736638365
3 0.7634981085 20.7758403745
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.222955963317105
@@ 1 2 -104.188777816134007
@@ 1 3 -104.100499450012933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9245 %
Double Excitation Contribution : 5.0755 %
||T1||/||T2|| : 4.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.928311 |
| 5 5 | 1 2 | 68 | | -0.207752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.093353 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.050668 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.047504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5623 %
Double Excitation Contribution : 4.4377 %
||T1||/||T2|| : 4.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.223619 |
| 5 5 | 1 2 | 68 | | 0.935305 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.103053 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048530 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.079332 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.061107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8927 %
Double Excitation Contribution : 6.1073 %
||T1||/||T2|| : 3.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.935833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.124441 |
| 1 1 1 1 | 2 2 3 3 | 28 28 | 406 | 0.056420 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.076532 |
| 5 1 5 1 | 2 2 2 3 | 69 28 | 2374 | 0.051717 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193796
Printed all double excitations greater than 0.049426
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= 0.763498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641038 17.443533
2 0.675217 18.373578
3 0.763497 20.775797
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.100501038156551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9245 %
Double Excitation Contribution : 5.0755 %
||T1||/||T2|| : 4.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.928316 |
| 5 5 | 1 2 | 68 | | -0.207730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.093354 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.050671 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.047504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5623 %
Double Excitation Contribution : 4.4377 %
||T1||/||T2|| : 4.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.223616 |
| 5 5 | 1 2 | 68 | | 0.935306 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.103053 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048530 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.079332 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.061107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8927 %
Double Excitation Contribution : 6.1073 %
||T1||/||T2|| : 3.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.935832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.124441 |
| 1 1 1 1 | 2 2 3 3 | 28 28 | 406 | 0.056420 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.076531 |
| 5 1 5 1 | 2 2 2 3 | 69 28 | 2374 | 0.051717 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193796
Printed all double excitations greater than 0.049426
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= 0.675217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641062 17.444175
2 0.675167 18.372215
Converged root to diff. 0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.188831043653437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9575 %
Double Excitation Contribution : 5.0425 %
||T1||/||T2|| : 4.3395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.928623 |
| 5 5 | 1 2 | 68 | | -0.207149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.092808 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.050419 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.047387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.194892
Printed all double excitations greater than 0.044911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5864 %
Double Excitation Contribution : 4.4136 %
||T1||/||T2|| : 4.6537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.223746 |
| 5 5 | 1 2 | 68 | | 0.935402 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.102554 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048333 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.079029 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.061003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.042017
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.641062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641069 17.444380
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.222928382225902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9694 %
Double Excitation Contribution : 5.0306 %
||T1||/||T2|| : 4.3449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.928688 |
| 5 5 | 1 2 | 68 | | -0.207117 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.092610 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.050316 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.047344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.194904
Printed all double excitations greater than 0.044858
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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= 0.743692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5568210442 15.1518713693
2 0.6455438730 17.5661423539
3 0.7425845489 20.2067534674
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.307176514354282
@@ 1 2 -104.218453685483766
@@ 1 3 -104.121413009671755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1613 %
Double Excitation Contribution (+/-): 0.2973 % / 0.5414 %
||T1||/||T2|| : 10.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.796521 |
| 5 5 | 1 2 | 68 | | 0.556433 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.028851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3821 %
Double Excitation Contribution (+/-): 0.3718 % / 1.2460 %
||T1||/||T2|| : 7.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.563823 |
| 1 1 | 2 3 | 28 | | 0.335388 |
| 5 5 | 1 2 | 68 | | 0.738012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031881 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.051877 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.026223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2674 %
Double Excitation Contribution (+/-): 0.3801 % / 1.3525 %
||T1||/||T2|| : 7.5310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.913955 |
| 5 5 | 1 2 | 68 | | -0.352588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.042805 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.051345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026326
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= 0.742585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556819 15.151824
2 0.645541 17.566072
3 0.742582 20.206681
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.121415676183560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1613 %
Double Excitation Contribution (+/-): 0.2973 % / 0.5414 %
||T1||/||T2|| : 10.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.796524 |
| 5 5 | 1 2 | 68 | | 0.556429 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.028851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3821 %
Double Excitation Contribution (+/-): 0.3718 % / 1.2460 %
||T1||/||T2|| : 7.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.563819 |
| 1 1 | 2 3 | 28 | | 0.335392 |
| 5 5 | 1 2 | 68 | | 0.738013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031881 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.051877 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.026223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2674 %
Double Excitation Contribution (+/-): 0.3801 % / 1.3525 %
||T1||/||T2|| : 7.5310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.913955 |
| 5 5 | 1 2 | 68 | | -0.352589 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.042805 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.051345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026326
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= 0.645541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556768 15.150441
2 0.645532 17.565810
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.218465898580291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1661 %
Double Excitation Contribution (+/-): 0.2949 % / 0.5389 %
||T1||/||T2|| : 10.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.796401 |
| 5 5 | 1 2 | 68 | | 0.556640 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.028662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3936 %
Double Excitation Contribution (+/-): 0.3692 % / 1.2372 %
||T1||/||T2|| : 7.8263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.564229 |
| 1 1 | 2 3 | 28 | | 0.335423 |
| 5 5 | 1 2 | 68 | | 0.737765 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031701 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.051566 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.026098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025349
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556726 15.149280
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.307271728524512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.2929 % / 0.5370 %
||T1||/||T2|| : 10.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.796431 |
| 5 5 | 1 2 | 68 | | 0.556645 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.028485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 1.123847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6000829360 16.3290873286
2 0.6483651178 17.6429123297
3 1.1210262845 30.5046769365
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.263914622559241
@@ 2 2 -104.215632440700148
@@ 2 3 -103.742971274048912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0823 %
Double Excitation Contribution : 5.9177 %
||T1||/||T2|| : 3.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.958434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.050972 |
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.076163 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.054889 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.126587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6533 %
Double Excitation Contribution : 4.3467 %
||T1||/||T2|| : 4.6911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964419 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074888 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.068869 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057604 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.043907 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044220 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.042158 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4233 %
Double Excitation Contribution : 7.5767 %
||T1||/||T2|| : 3.4926
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 | 22 | | 0.789037 |
| 6 5 | 2 2 | 47 | | 0.535195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.060839 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.065751 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.070322 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.126029 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.068049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192274
Printed all double excitations greater than 0.055051
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= 1.121026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600080 16.329010
2 0.648362 17.642841
3 1.121026 30.504683
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.742971067025223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0823 %
Double Excitation Contribution : 5.9177 %
||T1||/||T2|| : 3.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.958432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.050972 |
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.076162 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.054890 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.126587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6533 %
Double Excitation Contribution : 4.3467 %
||T1||/||T2|| : 4.6911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964419 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074888 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.068869 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057604 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.043907 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044220 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.042158 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4234 %
Double Excitation Contribution : 7.5766 %
||T1||/||T2|| : 3.4926
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 | 22 | | 0.789038 |
| 6 5 | 2 2 | 47 | | 0.535195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.060839 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.065751 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.070321 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.126029 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.068049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192274
Printed all double excitations greater than 0.055051
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= 0.648362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600024 16.327480
2 0.648155 17.637200
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= 0.648155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600024 16.327476
2 0.648155 17.637196
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.215842496473883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3126 %
Double Excitation Contribution : 5.6874 %
||T1||/||T2|| : 4.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.959093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.049656 |
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.073593 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.054055 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.122355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7764 %
Double Excitation Contribution : 4.2236 %
||T1||/||T2|| : 4.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964919 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.072694 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.067279 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057001 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.043098 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.043821 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.041749 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.058849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041103
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600021 16.327394
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.263976849776640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3313 %
Double Excitation Contribution : 5.6687 %
||T1||/||T2|| : 4.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.959187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.049537 |
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.073399 |
| 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.053982 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.122021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194249
Printed all double excitations greater than 0.047618
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 1.062849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5590503305 15.2125333349
2 0.6073338142 16.5263937609
3 1.0599019911 28.8414003044
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.304947228069651
@@ 2 2 -104.256663744369021
@@ 2 3 -103.804095567443312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9520 %
Double Excitation Contribution (+/-): 0.2035 % / 0.8445 %
||T1||/||T2|| : 9.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.647941 |
| 6 5 | 1 2 | 46 | | 0.733720 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.022761 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029159 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.3455 % / 1.2036 %
||T1||/||T2|| : 7.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.737276 |
| 6 5 | 1 2 | 46 | | -0.635809 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031425 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.033734 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.4807 % / 1.6316 %
||T1||/||T2|| : 6.8075
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 | 22 | | -0.245901 |
| 6 5 | 1 2 | 46 | | 0.213019 |
| 6 5 | 2 2 | 47 | | 0.922386 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.046003 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.076702 |
| 6 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.043500 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.035581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029067
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= 1.059902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559044 15.212357
2 0.607326 16.526186
3 1.059900 28.841335
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.804097958017778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9519 %
Double Excitation Contribution (+/-): 0.2035 % / 0.8445 %
||T1||/||T2|| : 9.7167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.647968 |
| 6 5 | 1 2 | 46 | | 0.733697 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.022762 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029160 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.3455 % / 1.2036 %
||T1||/||T2|| : 7.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.737245 |
| 6 5 | 1 2 | 46 | | -0.635845 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031424 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.033733 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.4807 % / 1.6316 %
||T1||/||T2|| : 6.8075
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 | 22 | | -0.245901 |
| 6 5 | 1 2 | 46 | | 0.213004 |
| 6 5 | 2 2 | 47 | | 0.922389 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.046003 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.076701 |
| 6 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.043500 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.035581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029067
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= 0.607326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558733 15.203895
2 0.607298 16.525425
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.256699336453977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9826 %
Double Excitation Contribution (+/-): 0.1963 % / 0.8211 %
||T1||/||T2|| : 9.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.647381 |
| 6 5 | 1 2 | 46 | | 0.734453 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.022083 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028294 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5041 %
Double Excitation Contribution (+/-): 0.3339 % / 1.1620 %
||T1||/||T2|| : 8.1149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.737816 |
| 6 5 | 1 2 | 46 | | -0.635693 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.030434 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032636 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.036515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024461
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558705 15.203145
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.305292233770004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9848 %
Double Excitation Contribution (+/-): 0.1957 % / 0.8194 %
||T1||/||T2|| : 9.8744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.647423 |
| 6 5 | 1 2 | 46 | | 0.734438 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.022044 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028239 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020151
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 1.123847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6000829359 16.3290873279
2 0.6483651178 17.6429123293
3 1.1210262845 30.5046769362
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.263914622583243
@@ 3 2 -104.215632440713435
@@ 3 3 -103.742971274061190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0823 %
Double Excitation Contribution : 5.9177 %
||T1||/||T2|| : 3.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.958434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.050972 |
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.076163 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.054889 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.126587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6533 %
Double Excitation Contribution : 4.3467 %
||T1||/||T2|| : 4.6911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964419 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074888 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.068869 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057604 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.042158 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.043907 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044220 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4233 %
Double Excitation Contribution : 7.5767 %
||T1||/||T2|| : 3.4926
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 | 25 | | 0.789037 |
| 7 5 | 2 2 | 47 | | 0.535195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.065751 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.060839 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.070322 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.126029 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.068049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192274
Printed all double excitations greater than 0.055051
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= 1.121026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600080 16.329010
2 0.648362 17.642841
3 1.121026 30.504683
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.742971067037502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0823 %
Double Excitation Contribution : 5.9177 %
||T1||/||T2|| : 3.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.958432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.050972 |
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.076162 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.054890 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.126587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6533 %
Double Excitation Contribution : 4.3467 %
||T1||/||T2|| : 4.6911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964419 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074888 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.068869 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057604 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.042158 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.043907 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044220 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4234 %
Double Excitation Contribution : 7.5766 %
||T1||/||T2|| : 3.4926
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 | 25 | | 0.789038 |
| 7 5 | 2 2 | 47 | | 0.535195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.065751 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.060839 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.070321 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.126029 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.068049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.192274
Printed all double excitations greater than 0.055051
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= 0.648362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600024 16.327480
2 0.648155 17.637200
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= 0.648155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600024 16.327476
2 0.648155 17.637196
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.215842496478260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3126 %
Double Excitation Contribution : 5.6874 %
||T1||/||T2|| : 4.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.959093 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.049656 |
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.073593 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.054055 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.122355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7764 %
Double Excitation Contribution : 4.2236 %
||T1||/||T2|| : 4.7620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964919 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.072694 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.067279 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057001 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.041749 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.043098 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.043821 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.058849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041103
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600021 16.327394
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.263976849783404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3313 %
Double Excitation Contribution : 5.6687 %
||T1||/||T2|| : 4.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.959187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.049537 |
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.073399 |
| 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.053982 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.122021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194249
Printed all double excitations greater than 0.047618
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 1.062849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5590503305 15.2125333348
2 0.6073338141 16.5263937604
3 1.0599019911 28.8414003047
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.304947228074724
@@ 3 2 -104.256663744387694
@@ 3 3 -103.804095567433095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9520 %
Double Excitation Contribution (+/-): 0.2035 % / 0.8445 %
||T1||/||T2|| : 9.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.647941 |
| 7 5 | 1 2 | 46 | | 0.733720 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.022761 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029159 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.3455 % / 1.2036 %
||T1||/||T2|| : 7.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.737276 |
| 7 5 | 1 2 | 46 | | -0.635809 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031425 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.033734 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.4807 % / 1.6316 %
||T1||/||T2|| : 6.8075
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 | 25 | | -0.245901 |
| 7 5 | 1 2 | 46 | | 0.213019 |
| 7 5 | 2 2 | 47 | | 0.922386 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.046003 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.076702 |
| 7 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.043500 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.035581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029067
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= 1.059902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559044 15.212357
2 0.607326 16.526186
3 1.059900 28.841335
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.804097958007574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9519 %
Double Excitation Contribution (+/-): 0.2035 % / 0.8445 %
||T1||/||T2|| : 9.7167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.647968 |
| 7 5 | 1 2 | 46 | | 0.733697 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.022762 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029160 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4509 %
Double Excitation Contribution (+/-): 0.3455 % / 1.2036 %
||T1||/||T2|| : 7.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.737245 |
| 7 5 | 1 2 | 46 | | -0.635845 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031424 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.033733 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8877 %
Double Excitation Contribution (+/-): 0.4807 % / 1.6316 %
||T1||/||T2|| : 6.8075
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 | 25 | | -0.245901 |
| 7 5 | 1 2 | 46 | | 0.213004 |
| 7 5 | 2 2 | 47 | | 0.922389 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.046003 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.076701 |
| 7 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.043500 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.035581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029067
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= 0.607326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558733 15.203895
2 0.607298 16.525425
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.256699336459619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9826 %
Double Excitation Contribution (+/-): 0.1963 % / 0.8211 %
||T1||/||T2|| : 9.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.647381 |
| 7 5 | 1 2 | 46 | | 0.734453 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.022083 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028294 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5041 %
Double Excitation Contribution (+/-): 0.3339 % / 1.1620 %
||T1||/||T2|| : 8.1149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.737816 |
| 7 5 | 1 2 | 46 | | -0.635693 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.030434 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032636 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.036515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024461
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558705 15.203145
Converged root to diff. 0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.305292233771056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9848 %
Double Excitation Contribution (+/-): 0.1957 % / 0.8194 %
||T1||/||T2|| : 9.8744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.647423 |
| 7 5 | 1 2 | 46 | | 0.734438 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.022044 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028239 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020151
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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= 1.150386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1081450416 30.1541604875
2 1.1119710140 30.2582704936
3 1.1463440284 31.1936077937
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.755852516926581
@@ 4 2 -103.752026544482916
@@ 4 3 -103.717653530126086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2801 %
Double Excitation Contribution : 5.7199 %
||T1||/||T2|| : 4.0599
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 | 17 | | 0.684585 |
| 3 2 | 1 1 | 10 | | 0.684585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.060148 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.054005 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.060148 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.054005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194196
Printed all double excitations greater than 0.047833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1742 %
Double Excitation Contribution : 5.8258 %
||T1||/||T2|| : 4.0206
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 | 17 | | -0.684383 |
| 3 2 | 1 1 | 10 | | 0.684383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059859 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.054059 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.059859 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.054059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194087
Printed all double excitations greater than 0.048273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1953 %
Double Excitation Contribution : 9.8047 %
||T1||/||T2|| : 3.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.944331 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.065599 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.065599 |
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.108102 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.081179 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.143355 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.067698 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.067698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.189942
Printed all double excitations greater than 0.062625
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= 1.146344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108140 30.154026
2 1.111966 30.258128
3 1.146350 31.193765
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.717647734975543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2801 %
Double Excitation Contribution : 5.7199 %
||T1||/||T2|| : 4.0599
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 | 17 | | 0.684585 |
| 3 2 | 1 1 | 10 | | 0.684585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.060148 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.054005 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.060148 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.054005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194196
Printed all double excitations greater than 0.047833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1742 %
Double Excitation Contribution : 5.8258 %
||T1||/||T2|| : 4.0206
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 | 17 | | -0.684383 |
| 3 2 | 1 1 | 10 | | 0.684383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059859 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.054059 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.059859 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.054059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194087
Printed all double excitations greater than 0.048273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1953 %
Double Excitation Contribution : 9.8047 %
||T1||/||T2|| : 3.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.944331 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.065599 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.065599 |
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.108102 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.081179 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.143355 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.067698 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.067698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.189942
Printed all double excitations greater than 0.062625
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= 1.111966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108148 30.154239
2 1.111971 30.258258
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.752026988367746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3027 %
Double Excitation Contribution : 5.6973 %
||T1||/||T2|| : 4.0684
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 | 17 | | 0.684667 |
| 3 2 | 1 1 | 10 | | 0.684667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059957 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.053839 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.059957 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.053839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1980 %
Double Excitation Contribution : 5.8020 %
||T1||/||T2|| : 4.0293
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 | 17 | | -0.684470 |
| 3 2 | 1 1 | 10 | | 0.684470 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059671 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.053896 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.059671 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.053896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048175
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108147 30.154203
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 -103.755850972347645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3043 %
Double Excitation Contribution : 5.6957 %
||T1||/||T2|| : 4.0690
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 | 17 | | 0.684673 |
| 3 2 | 1 1 | 10 | | 0.684673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059943 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.053831 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.059943 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.053831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194221
Printed all double excitations greater than 0.047731
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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= 1.147329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0955128070 29.8104198974
2 1.1128909521 30.2833032814
3 1.1458202432 31.1793548732
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.768484751562880
@@ 4 2 -103.751106606430625
@@ 4 3 -103.718177315335495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1295 %
Double Excitation Contribution (+/-): 0.5229 % / 1.3476 %
||T1||/||T2|| : 7.2431
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 | 17 | | 0.687678 |
| 3 2 | 1 1 | 10 | | 0.687678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030311 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.030311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9283 %
Double Excitation Contribution (+/-): 0.5185 % / 1.5532 %
||T1||/||T2|| : 6.8753
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 | 17 | | -0.697910 |
| 3 2 | 1 1 | 10 | | 0.697910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.031012 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.031012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9754 %
Double Excitation Contribution (+/-): 0.4071 % / 1.6175 %
||T1||/||T2|| : 6.9564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.970120 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | (+) 788 | -0.029743 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.041735 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (+) 2400 | -0.029743 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.041735 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.038038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028458
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= 1.145820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.095508 29.810289
2 1.112886 30.283170
3 1.145818 31.179299
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.718179351772719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1295 %
Double Excitation Contribution (+/-): 0.5229 % / 1.3476 %
||T1||/||T2|| : 7.2431
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 | 17 | | 0.687679 |
| 3 2 | 1 1 | 10 | | 0.687679 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030311 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.030311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9283 %
Double Excitation Contribution (+/-): 0.5185 % / 1.5532 %
||T1||/||T2|| : 6.8753
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 | 17 | | -0.697910 |
| 3 2 | 1 1 | 10 | | 0.697910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.031012 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.031012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9754 %
Double Excitation Contribution (+/-): 0.4071 % / 1.6175 %
||T1||/||T2|| : 6.9564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.970122 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | (+) 788 | -0.029743 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.041735 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (+) 2400 | -0.029743 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.041735 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.038038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028458
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= 1.112886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.095503 29.810152
2 1.112897 30.283468
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.751100564720986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1365 %
Double Excitation Contribution (+/-): 0.5205 % / 1.3430 %
||T1||/||T2|| : 7.2568
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 | 17 | | 0.687705 |
| 3 2 | 1 1 | 10 | | 0.687705 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030223 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.030223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9376 %
Double Excitation Contribution (+/-): 0.5161 % / 1.5463 %
||T1||/||T2|| : 6.8911
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 | 17 | | -0.697943 |
| 3 2 | 1 1 | 10 | | 0.697943 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030923 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.030923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028722
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.095503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.095504 29.810184
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.768493415060945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1414 %
Double Excitation Contribution (+/-): 0.5187 % / 1.3399 %
||T1||/||T2|| : 7.2666
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 | 17 | | 0.687726 |
| 3 2 | 1 1 | 10 | | 0.687726 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030186 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.030186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027266
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.760077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6243783581 16.9901993944
2 0.6525316414 17.7562892029
3 0.7596470255 20.6710470759
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.239619200441638
@@ 5 2 -104.211465917145617
@@ 5 3 -104.104350532991191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7911 %
Double Excitation Contribution : 5.2089 %
||T1||/||T2|| : 4.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.823933 |
| 5 1 | 1 3 | 29 | | 0.496552 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.080165 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.067531 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.073339 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.103507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9826 %
Double Excitation Contribution : 6.0174 %
||T1||/||T2|| : 3.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.511494 |
| 1 5 | 2 2 | 73 | | 0.265836 |
| 5 1 | 1 3 | 29 | | 0.774493 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.074449 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.069970 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.098258 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.062927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2811 %
Double Excitation Contribution : 4.7189 %
||T1||/||T2|| : 4.4935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.933582 |
| 5 1 | 1 3 | 29 | | -0.262154 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.109157 |
| 5 5 1 5 | 7 4 2 2 | 21 71 | 5901 | 0.044984 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.055239 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.074693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043446
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.759647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624378 16.990199
2 0.652531 17.756284
3 0.759647 20.671041
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -104.104350740832828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7911 %
Double Excitation Contribution : 5.2089 %
||T1||/||T2|| : 4.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.823933 |
| 5 1 | 1 3 | 29 | | 0.496553 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.080165 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.067531 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.073339 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.103507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9826 %
Double Excitation Contribution : 6.0174 %
||T1||/||T2|| : 3.9520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.511494 |
| 1 5 | 2 2 | 73 | | 0.265837 |
| 5 1 | 1 3 | 29 | | 0.774494 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.074449 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.069970 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.098258 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.062927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193889
Printed all double excitations greater than 0.049061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2811 %
Double Excitation Contribution : 4.7189 %
||T1||/||T2|| : 4.4935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.933582 |
| 5 1 | 1 3 | 29 | | -0.262154 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.109157 |
| 5 5 1 5 | 7 4 2 2 | 21 71 | 5901 | 0.044984 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.055239 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.074693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043446
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.652531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624397 16.990714
2 0.652561 17.757094
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.211436327712377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8206 %
Double Excitation Contribution : 5.1794 %
||T1||/||T2|| : 4.2787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.824154 |
| 5 1 | 1 3 | 29 | | 0.496521 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.079799 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.067258 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.073197 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.103112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0289 %
Double Excitation Contribution : 5.9711 %
||T1||/||T2|| : 3.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.511092 |
| 1 5 | 2 2 | 73 | | 0.266315 |
| 5 1 | 1 3 | 29 | | 0.774893 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073998 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.069681 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.097758 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.062406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048872
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624404 16.990896
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -104.239593591649651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8270 %
Double Excitation Contribution : 5.1730 %
||T1||/||T2|| : 4.2815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.824171 |
| 5 1 | 1 3 | 29 | | 0.496560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.079725 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.067203 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.073167 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.103032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194758
Printed all double excitations greater than 0.045489
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.745491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5595718125 15.2267235842
2 0.6492062122 17.6657996713
3 0.7452261152 20.2786341434
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.304425745987231
@@ 5 2 -104.214791346344697
@@ 5 3 -104.118771443355513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.1421 % / 0.5617 %
||T1||/||T2|| : 11.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.798841 |
| 5 1 | 1 3 | 29 | | 0.554451 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.018248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3224 %
Double Excitation Contribution (+/-): 0.3385 % / 1.3391 %
||T1||/||T2|| : 7.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.580154 |
| 1 5 | 2 2 | 73 | | 0.331211 |
| 5 1 | 1 3 | 29 | | 0.727306 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.047254 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.033848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6129 %
Double Excitation Contribution (+/-): 0.2536 % / 1.1335 %
||T1||/||T2|| : 8.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.924664 |
| 5 1 | 1 3 | 29 | | -0.335362 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.024006 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.046357 |
| 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023555
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559571 15.226714
2 0.649206 17.665782
3 0.745226 20.278622
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -104.118771904755818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.1421 % / 0.5617 %
||T1||/||T2|| : 11.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.798840 |
| 5 1 | 1 3 | 29 | | 0.554452 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.018248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3224 %
Double Excitation Contribution (+/-): 0.3385 % / 1.3391 %
||T1||/||T2|| : 7.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.580155 |
| 1 5 | 2 2 | 73 | | 0.331209 |
| 5 1 | 1 3 | 29 | | 0.727306 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.047254 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.033848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6129 %
Double Excitation Contribution (+/-): 0.2536 % / 1.1335 %
||T1||/||T2|| : 8.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.924665 |
| 5 1 | 1 3 | 29 | | -0.335361 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.024006 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.046357 |
| 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023555
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559525 15.225450
2 0.649199 17.665598
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.214798753691767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2998 %
Double Excitation Contribution (+/-): 0.1414 % / 0.5588 %
||T1||/||T2|| : 11.9085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.798780 |
| 5 1 | 1 3 | 29 | | 0.554571 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.018125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3344 %
Double Excitation Contribution (+/-): 0.3363 % / 1.3293 %
||T1||/||T2|| : 7.6837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.580210 |
| 1 5 | 2 2 | 73 | | 0.331506 |
| 5 1 | 1 3 | 29 | | 0.727212 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.046949 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.033730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025811
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559486 15.224398
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -104.304511204170325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3029 %
Double Excitation Contribution (+/-): 0.1408 % / 0.5563 %
||T1||/||T2|| : 11.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.798748 |
| 5 1 | 1 3 | 29 | | 0.554652 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.018017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016698
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.092131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5859965452 15.9457771381
2 0.6239850277 16.9794963298
3 1.0880881675 29.6083851815
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.278001013295466
@@ 6 2 -104.240012530839238
@@ 6 3 -103.775909390982534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0954 %
Double Excitation Contribution : 4.9046 %
||T1||/||T2|| : 4.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.782765 |
| 6 1 | 1 3 | 17 | | 0.572637 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065618 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058682 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.059140 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049129 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070692 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1005 %
Double Excitation Contribution : 4.8995 %
||T1||/||T2|| : 4.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.585015 |
| 6 1 | 1 3 | 17 | | 0.758794 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.089693 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.051967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0571 %
Double Excitation Contribution : 6.9429 %
||T1||/||T2|| : 3.6610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 3 | 18 | | 0.928410 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.056400 |
| 5 6 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.063348 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.145193 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.082009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.192932
Printed all double excitations greater than 0.052699
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.088088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585994 15.945695
2 0.623982 16.979425
3 1.088096 29.608591
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -103.775901832167023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0958 %
Double Excitation Contribution : 4.9042 %
||T1||/||T2|| : 4.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.782765 |
| 6 1 | 1 3 | 17 | | 0.572639 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065619 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058683 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.059122 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049118 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070692 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1016 %
Double Excitation Contribution : 4.8984 %
||T1||/||T2|| : 4.4062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.585027 |
| 6 1 | 1 3 | 17 | | 0.758791 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.089662 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.051949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0615 %
Double Excitation Contribution : 6.9385 %
||T1||/||T2|| : 3.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 3 | 18 | | 0.928426 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.056376 |
| 5 6 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.063344 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.145110 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.081960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052682
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585852 15.941831
2 0.623927 16.977927
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -104.240070187026092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2304 %
Double Excitation Contribution : 4.7696 %
||T1||/||T2|| : 4.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.783592 |
| 6 1 | 1 3 | 17 | | 0.572681 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064854 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.057713 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.057326 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047686 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.069100 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.050421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.043679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2755 %
Double Excitation Contribution : 4.7245 %
||T1||/||T2|| : 4.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.585015 |
| 6 1 | 1 3 | 17 | | 0.759867 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.086708 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043472
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585843 15.941607
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -104.278154261278033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2394 %
Double Excitation Contribution : 4.7606 %
||T1||/||T2|| : 4.4728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.783616 |
| 6 1 | 1 3 | 17 | | 0.572725 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064794 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.057647 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.057220 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047596 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.068994 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.050369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043638
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.058364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5630761417 15.3220812303
2 0.6129067635 16.6780414253
3 1.0541479280 28.6848242825
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.300921416868349
@@ 6 2 -104.251090795074418
@@ 6 3 -103.809849630546339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8749 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9178 %
||T1||/||T2|| : 9.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.615313 |
| 6 1 | 1 3 | 17 | | 0.757315 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.036367 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.025238 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.023652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.2692 % / 1.1397 %
||T1||/||T2|| : 8.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.781820 |
| 6 1 | 1 3 | 17 | | -0.582794 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025535 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | 0.024983 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.024032 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7052 %
Double Excitation Contribution (+/-): 0.3550 % / 1.9398 %
||T1||/||T2|| : 6.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.225193 |
| 6 1 | 2 3 | 18 | | 0.947545 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.043178 |
| 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.040237 |
| 5 1 2 1 | 5 13 1 2 | 29 26 | (-) 5856 | -0.034613 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.069854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030298
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563066 15.321812
2 0.612897 16.677778
3 1.054142 28.684654
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -103.809855901940992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8749 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9179 %
||T1||/||T2|| : 9.3746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.615266 |
| 6 1 | 1 3 | 17 | | 0.757351 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.036368 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.025240 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.023650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.2692 % / 1.1397 %
||T1||/||T2|| : 8.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.781841 |
| 6 1 | 1 3 | 17 | | -0.582770 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025535 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | 0.024982 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.024031 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7052 %
Double Excitation Contribution (+/-): 0.3550 % / 1.9398 %
||T1||/||T2|| : 6.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.225171 |
| 6 1 | 2 3 | 18 | | 0.947550 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.043178 |
| 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.040238 |
| 5 1 2 1 | 5 13 1 2 | 29 26 | (-) 5856 | -0.034613 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.069854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030297
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562813 15.314907
2 0.612821 16.675700
Converged root to diff. 0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -104.251176826460707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9085 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8909 %
||T1||/||T2|| : 9.5192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.615077 |
| 6 1 | 1 3 | 17 | | 0.757733 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.035271 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.024484 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.023099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6341 %
Double Excitation Contribution (+/-): 0.2612 % / 1.1047 %
||T1||/||T2|| : 8.4977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.780551 |
| 6 1 | 1 3 | 17 | | -0.584734 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025137 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | 0.024214 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.039236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023375
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562786 15.314191
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -104.301211378900419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9111 %
Double Excitation Contribution (+/-): 0.2001 % / 0.8889 %
||T1||/||T2|| : 9.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.615045 |
| 6 1 | 1 3 | 17 | | 0.757781 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.035197 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.024435 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.023066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020871
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.092131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5859965452 15.9457771380
2 0.6239850277 16.9794963295
3 1.0880881676 29.6083851817
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.278001013301377
@@ 7 2 -104.240012530851416
@@ 7 3 -103.775909390973510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0954 %
Double Excitation Contribution : 4.9046 %
||T1||/||T2|| : 4.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.782765 |
| 7 1 | 1 3 | 17 | | 0.572637 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065618 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058682 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.059140 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049129 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070692 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1005 %
Double Excitation Contribution : 4.8995 %
||T1||/||T2|| : 4.4057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.585015 |
| 7 1 | 1 3 | 17 | | 0.758794 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.089693 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.051967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0571 %
Double Excitation Contribution : 6.9429 %
||T1||/||T2|| : 3.6610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 3 | 18 | | 0.928410 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.056400 |
| 5 7 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.063348 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.145193 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.082009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.192932
Printed all double excitations greater than 0.052699
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.088088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585994 15.945695
2 0.623982 16.979425
3 1.088096 29.608591
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -103.775901832157913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0958 %
Double Excitation Contribution : 4.9042 %
||T1||/||T2|| : 4.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.782765 |
| 7 1 | 1 3 | 17 | | 0.572639 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065619 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058683 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.059122 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049118 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070692 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1016 %
Double Excitation Contribution : 4.8984 %
||T1||/||T2|| : 4.4062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.585027 |
| 7 1 | 1 3 | 17 | | 0.758791 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.089662 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.051949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0615 %
Double Excitation Contribution : 6.9385 %
||T1||/||T2|| : 3.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 3 | 18 | | 0.928426 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.056376 |
| 5 7 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.063344 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.145110 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.081960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052682
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585852 15.941831
2 0.623927 16.977927
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -104.240070187030028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2304 %
Double Excitation Contribution : 4.7696 %
||T1||/||T2|| : 4.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.783592 |
| 7 1 | 1 3 | 17 | | 0.572681 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064854 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.057713 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.057326 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047686 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.069100 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.050421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.043679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2755 %
Double Excitation Contribution : 4.7245 %
||T1||/||T2|| : 4.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.585015 |
| 7 1 | 1 3 | 17 | | 0.759867 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.086708 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043472
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585843 15.941607
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -104.278154261278189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2394 %
Double Excitation Contribution : 4.7606 %
||T1||/||T2|| : 4.4728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.783616 |
| 7 1 | 1 3 | 17 | | 0.572725 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064794 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.057647 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.057220 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047596 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.068994 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.050369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043638
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.058364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5630761417 15.3220812302
2 0.6129067634 16.6780414250
3 1.0541479280 28.6848242828
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.300921416872541
@@ 7 2 -104.251090795087975
@@ 7 3 -103.809849630538167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8749 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9178 %
||T1||/||T2|| : 9.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.615313 |
| 7 1 | 1 3 | 17 | | 0.757315 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.036367 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.025238 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.023652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.2692 % / 1.1397 %
||T1||/||T2|| : 8.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.781820 |
| 7 1 | 1 3 | 17 | | -0.582794 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025535 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | 0.024983 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.024032 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7052 %
Double Excitation Contribution (+/-): 0.3550 % / 1.9398 %
||T1||/||T2|| : 6.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.225193 |
| 7 1 | 2 3 | 18 | | 0.947545 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.043178 |
| 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.040237 |
| 5 1 3 1 | 2 13 1 2 | 29 26 | (-) 7451 | -0.034613 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.069854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030298
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.563066 15.321812
2 0.612897 16.677778
3 1.054142 28.684654
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -103.809855901932877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8749 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9179 %
||T1||/||T2|| : 9.3746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.615266 |
| 7 1 | 1 3 | 17 | | 0.757351 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.036368 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.025240 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.023650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.2692 % / 1.1397 %
||T1||/||T2|| : 8.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.781841 |
| 7 1 | 1 3 | 17 | | -0.582770 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025535 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | 0.024982 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.024031 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7052 %
Double Excitation Contribution (+/-): 0.3550 % / 1.9398 %
||T1||/||T2|| : 6.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.225171 |
| 7 1 | 2 3 | 18 | | 0.947550 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.043178 |
| 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.040238 |
| 5 1 3 1 | 2 13 1 2 | 29 26 | (-) 7451 | -0.034613 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.069854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030297
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562813 15.314907
2 0.612821 16.675700
Converged root to diff. 0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -104.251176826465326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9085 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8909 %
||T1||/||T2|| : 9.5192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.615077 |
| 7 1 | 1 3 | 17 | | 0.757733 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.035271 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.024484 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.023099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6341 %
Double Excitation Contribution (+/-): 0.2612 % / 1.1047 %
||T1||/||T2|| : 8.4977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.780551 |
| 7 1 | 1 3 | 17 | | -0.584734 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025137 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | 0.024214 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.039236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023375
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562786 15.314191
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -104.301211378902465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9111 %
Double Excitation Contribution (+/-): 0.2001 % / 0.8889 %
||T1||/||T2|| : 9.5306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.615045 |
| 7 1 | 1 3 | 17 | | 0.757781 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.035197 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.024435 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.023066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020871
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.169925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1174396263 30.4070790022
2 1.1221215693 30.5344811518
3 1.1674921800 31.7690782716
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.746557932249999
@@ 8 2 -103.741875989258418
@@ 8 3 -103.696505378549375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5852 %
Double Excitation Contribution : 6.4148 %
||T1||/||T2|| : 3.8195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.662691 |
| 7 2 | 1 1 | 10 | | 0.662691 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068967 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068967 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051728 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.051728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.193479
Printed all double excitations greater than 0.050655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2159 %
Double Excitation Contribution : 4.7841 %
||T1||/||T2|| : 4.4612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.671395 |
| 7 2 | 1 1 | 10 | | 0.671395 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051809 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.049625 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.051809 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.049625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0561 %
Double Excitation Contribution : 7.9439 %
||T1||/||T2|| : 3.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.949527 |
+-----------------------------------------------------------------------------+
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.126924 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.126924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191892
Printed all double excitations greater than 0.056370
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.117437 30.407013
2 1.122118 30.534378
3 1.167495 31.769169
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.696502061681699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5853 %
Double Excitation Contribution : 6.4147 %
||T1||/||T2|| : 3.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.662695 |
| 7 2 | 1 1 | 10 | | 0.662695 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068966 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068966 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051729 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.051729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.193479
Printed all double excitations greater than 0.050655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2159 %
Double Excitation Contribution : 4.7841 %
||T1||/||T2|| : 4.4612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.671395 |
| 7 2 | 1 1 | 10 | | 0.671395 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051809 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.049625 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.051809 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.049625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0560 %
Double Excitation Contribution : 7.9440 %
||T1||/||T2|| : 3.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.949531 |
+-----------------------------------------------------------------------------+
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.126925 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.126925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191892
Printed all double excitations greater than 0.056370
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.122118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.117445 30.407233
2 1.122108 30.534116
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.741889411711668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6216 %
Double Excitation Contribution : 6.3784 %
||T1||/||T2|| : 3.8312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.662836 |
| 7 2 | 1 1 | 10 | | 0.662836 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068512 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068512 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051518 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.051518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.193517
Printed all double excitations greater than 0.050511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2371 %
Double Excitation Contribution : 4.7629 %
||T1||/||T2|| : 4.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.671463 |
| 7 2 | 1 1 | 10 | | 0.671463 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051586 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.049432 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.051586 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.049432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.117445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.117446 30.407260
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.746551275470196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6238 %
Double Excitation Contribution : 6.3762 %
||T1||/||T2|| : 3.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.662846 |
| 7 2 | 1 1 | 10 | | 0.662846 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068500 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068500 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051500 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.051500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.193519
Printed all double excitations greater than 0.050502
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.156653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0982003381 29.8835513394
2 1.1187151856 30.4417887358
3 1.1521891839 31.3526625666
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.765797220437861
@@ 8 2 -103.745282372971261
@@ 8 3 -103.711808374598789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5667 %
Double Excitation Contribution (+/-): 0.3628 % / 1.0705 %
||T1||/||T2|| : 8.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.361792 |
| 6 3 | 1 1 | 18 | | 0.626148 |
| 7 2 | 1 1 | 10 | | 0.626148 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004796 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.005448 |
| 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004973 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005451 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007600 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.005448 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010752 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006959 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005451 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007600 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.007892 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009246 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006618 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007355 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006501 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.006694 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009895 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.009088 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005311 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.013970 |
| 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004866 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005311 |
| 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.009533 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.006015 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005904 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.016793 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006108 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007555 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.014295 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.006410 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005475 |
| 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.006066 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007355 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006501 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009246 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006618 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.006694 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009895 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.009088 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.013970 |
| 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004866 |
| 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.009533 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.006015 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005904 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007555 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005475 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.016793 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006108 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.014295 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.006410 |
| 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.006066 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006492 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005543 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005928 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015351 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006272 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007350 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.019329 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.023492 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014310 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.018488 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007588 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009865 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008921 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010397 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004866 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017721 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.022955 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.012076 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005137 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.009444 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005745 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005029 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005418 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007639 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007427 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007044 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.019329 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.023492 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.014310 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.018488 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007588 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009865 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008921 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.010397 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004866 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010752 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015351 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006272 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006959 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007350 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005745 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005029 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005418 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006492 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005543 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005928 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017721 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007639 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007427 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.022955 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.012076 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005137 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.009444 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.007044 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.009634 |
| 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005426 |
| 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.004789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7434 %
Double Excitation Contribution (+/-): 0.5691 % / 1.6874 %
||T1||/||T2|| : 6.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.679601 |
| 7 2 | 1 1 | 10 | | 0.679601 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.039022 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.039022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3868 %
Double Excitation Contribution (+/-): 0.1879 % / 4.4253 %
||T1||/||T2|| : 4.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.903948 |
| 6 3 | 1 1 | 18 | | -0.255660 |
| 7 2 | 1 1 | 10 | | -0.255660 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.100572 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.043529 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.055056 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.100572 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.043529 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.055056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042957
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.152189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.098189 29.883250
2 1.118702 30.441421
3 1.152207 31.353146
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.711790605915127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5669 %
Double Excitation Contribution (+/-): 0.3628 % / 1.0703 %
||T1||/||T2|| : 8.2933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.361733 |
| 6 3 | 1 1 | 18 | | 0.626165 |
| 7 2 | 1 1 | 10 | | 0.626165 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004794 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.005448 |
| 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004972 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005450 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007599 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.005448 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010752 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006959 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005450 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007599 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.007890 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009247 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006618 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007355 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006501 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.006676 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009889 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.009086 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005312 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.013970 |
| 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004867 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005312 |
| 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.009526 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.006016 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005904 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.016792 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006108 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007555 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.014288 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.006408 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005475 |
| 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.006067 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007355 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006501 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009247 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006618 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.006676 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009889 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.009086 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.013970 |
| 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004867 |
| 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.009526 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.006016 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005904 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007555 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005475 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.016792 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006108 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.014288 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.006408 |
| 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.006067 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006492 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005543 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005929 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015351 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006273 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007350 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.019328 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.023491 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014309 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.018488 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007588 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009865 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008921 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010397 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004866 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017721 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.022955 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.012076 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005137 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.009444 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005745 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005028 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005417 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007639 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007427 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007045 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.019328 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.023491 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.014309 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.018488 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007588 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009865 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008921 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.010397 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004866 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010752 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015351 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006273 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006959 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007350 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005745 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005028 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005417 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006492 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005543 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005929 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017721 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007639 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007427 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.022955 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.012076 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005137 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.009444 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.007045 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.009632 |
| 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005426 |
| 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.004788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7434 %
Double Excitation Contribution (+/-): 0.5691 % / 1.6874 %
||T1||/||T2|| : 6.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.679601 |
| 7 2 | 1 1 | 10 | | 0.679601 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.039022 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.039022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4064 %
Double Excitation Contribution (+/-): 0.1878 % / 4.4057 %
||T1||/||T2|| : 4.5574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.904069 |
| 6 3 | 1 1 | 18 | | -0.255635 |
| 7 2 | 1 1 | 10 | | -0.255635 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.100268 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.043433 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.054941 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.100268 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.043433 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.054941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042865
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.118702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.098179 29.882958
2 1.118731 30.442219
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.745266575667642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5720 %
Double Excitation Contribution (+/-): 0.3611 % / 1.0669 %
||T1||/||T2|| : 8.3083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.361698 |
| 6 3 | 1 1 | 18 | | 0.626197 |
| 7 2 | 1 1 | 10 | | 0.626197 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004791 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.005440 |
| 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004965 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005447 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007594 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.005440 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010724 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006960 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005447 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007594 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.007879 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009240 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006618 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007349 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006501 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.006668 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009880 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.009074 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005307 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.013962 |
| 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004866 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005307 |
| 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.009488 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.005996 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005900 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.016731 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006097 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007552 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.014241 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.006405 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005471 |
| 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.006042 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007349 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006501 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009240 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006618 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.006668 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009880 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.009074 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.013962 |
| 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004866 |
| 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.009488 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.005996 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005900 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007552 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005471 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.016731 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006097 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.014241 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.006405 |
| 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.006042 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006488 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005541 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005927 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015316 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006270 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007350 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.019251 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.023416 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014256 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.018430 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007583 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009859 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008920 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010397 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004869 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017687 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.022888 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.012058 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005134 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.009441 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005743 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005015 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005406 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007637 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007428 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007045 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.019251 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.023416 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.014256 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.018430 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007583 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009859 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008920 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.010397 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004869 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010724 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015316 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006270 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006960 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007350 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005743 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005015 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005406 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006488 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005541 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005927 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017687 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007637 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007428 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.022888 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.012058 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005134 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.009441 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.007045 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.009618 |
| 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005422 |
| 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.004780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7577 %
Double Excitation Contribution (+/-): 0.5643 % / 1.6780 %
||T1||/||T2|| : 6.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.679646 |
| 7 2 | 1 1 | 10 | | 0.679646 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.038757 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.038757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029949
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.098179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.098175 29.882850
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.765822994152373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5763 %
Double Excitation Contribution (+/-): 0.3603 % / 1.0634 %
||T1||/||T2|| : 8.3210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.361609 |
| 6 3 | 1 1 | 18 | | 0.626226 |
| 7 2 | 1 1 | 10 | | 0.626226 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004786 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.005436 |
| 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004960 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005445 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007591 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.005436 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010714 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006957 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005445 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007591 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.007866 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009236 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006618 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007344 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006501 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.006634 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009858 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.009064 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005304 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.013957 |
| 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004867 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005304 |
| 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.009357 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.005999 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005898 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.016699 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006091 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007549 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.014080 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.006390 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005469 |
| 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.005976 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007344 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006501 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009236 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006618 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.006634 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009858 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.009064 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.013957 |
| 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004867 |
| 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.009357 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.005999 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005898 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007549 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005469 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.016699 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006091 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.014080 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.006390 |
| 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.005976 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006485 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005537 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005923 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015302 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006267 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007348 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.019210 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.023374 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014231 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.018402 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007579 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009853 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008915 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010393 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004868 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017670 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.022849 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.012050 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005132 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.009437 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005744 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005008 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005399 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007633 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007427 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007044 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.019210 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.023374 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.014231 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.018402 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007579 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009853 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008915 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.010393 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004868 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010714 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015302 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006267 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006957 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007348 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005744 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005008 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005399 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006485 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005537 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005923 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017670 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007633 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007427 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.022849 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.012050 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005132 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.009437 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.007044 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.009611 |
| 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005416 |
| 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.004773
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.5016480920
Total MP2 energy: -104.8435561459
Total CC2 energy: -104.8447339776
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6415102 | 17.45638 | 140795.215 | 96.48 |
| ^1Ag | 2 | 0.6773284 | 18.43104 | 148656.406 | 97.21 |
| ^1Ag | 3 | 0.7634664 | 20.77498 | 167561.494 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5563400 | 15.13878 | 122102.522 | 99.40 |
| ^3Ag | 2 | 0.6447433 | 17.54436 | 141504.795 | 98.86 |
| ^3Ag | 3 | 0.7419893 | 20.19056 | 162847.830 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6021386 | 16.38503 | 132154.154 | 96.15 |
| ^1B3u | 2 | 0.6487555 | 17.65354 | 142385.376 | 97.28 |
| ^1B3u | 3 | 1.1266602 | 30.65798 | 247273.327 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5593102 | 15.21961 | 122754.401 | 99.32 |
| ^3B3u | 2 | 0.6078128 | 16.53943 | 133399.478 | 98.93 |
| ^3B3u | 3 | 1.0665921 | 29.02345 | 234089.896 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6021386 | 16.38503 | 132154.154 | 96.15 |
| ^1B2u | 2 | 0.6487555 | 17.65354 | 142385.376 | 97.28 |
| ^1B2u | 3 | 1.1266602 | 30.65798 | 247273.327 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5593102 | 15.21961 | 122754.401 | 99.32 |
| ^3B2u | 2 | 0.6078128 | 16.53943 | 133399.478 | 98.93 |
| ^3B2u | 3 | 1.0665921 | 29.02345 | 234089.896 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1117224 | 30.25150 | 243994.855 | 96.47 |
| ^1B1g | 2 | 1.1163719 | 30.37802 | 245015.310 | 96.56 |
| ^1B1g | 3 | 1.1600169 | 31.56566 | 254594.271 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0990623 | 29.90701 | 241216.293 | 98.84 |
| ^3B1g | 2 | 1.1174635 | 30.40773 | 245254.888 | 98.73 |
| ^3B1g | 3 | 1.1552793 | 31.43675 | 253554.489 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6283066 | 17.09709 | 137897.347 | 96.86 |
| ^1B1u | 2 | 0.6520401 | 17.74291 | 143106.250 | 95.86 |
| ^1B1u | 3 | 0.7599794 | 20.68009 | 166796.192 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5588482 | 15.20703 | 122653.009 | 99.50 |
| ^3B1u | 2 | 0.6483077 | 17.64135 | 142287.083 | 98.79 |
| ^3B1u | 3 | 0.7445763 | 20.26095 | 163415.615 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5881221 | 16.00362 | 129077.875 | 96.91 |
| ^1B2g | 2 | 0.6236008 | 16.96904 | 136864.554 | 96.77 |
| ^1B2g | 3 | 1.0935042 | 29.75576 | 239996.426 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5631200 | 15.32327 | 123590.551 | 99.23 |
| ^3B2g | 2 | 0.6134646 | 16.69322 | 134639.917 | 99.05 |
| ^3B2g | 3 | 1.0611995 | 28.87671 | 232906.368 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5881221 | 16.00362 | 129077.875 | 96.91 |
| ^1B3g | 2 | 0.6236008 | 16.96904 | 136864.554 | 96.77 |
| ^1B3g | 3 | 1.0935042 | 29.75576 | 239996.426 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5631200 | 15.32327 | 123590.551 | 99.23 |
| ^3B3g | 2 | 0.6134646 | 16.69322 | 134639.917 | 99.05 |
| ^3B3g | 3 | 1.0611995 | 28.87671 | 232906.368 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1209624 | 30.50294 | 246022.803 | 96.50 |
| ^1Au | 2 | 1.1223169 | 30.53980 | 246320.079 | 96.72 |
| ^1Au | 3 | 1.1769948 | 32.02766 | 258320.496 | 97.84 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0977847 | 29.87224 | 240935.899 | 99.00 |
| ^3Au | 2 | 1.1230779 | 30.56050 | 246487.110 | 98.74 |
| ^3Au | 3 | 1.1630249 | 31.64752 | 255254.456 | 99.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.2032237683
2 ^1Ag -104.1674055468
3 ^1Ag -104.0812676270
1 ^3Ag -104.2883939470
2 ^3Ag -104.1999906853
3 ^3Ag -104.1027446619
1 ^1B3u -104.2425953393
2 ^1B3u -104.1959784612
3 ^1B3u -103.7180737896
1 ^3B3u -104.2854237678
2 ^3B3u -104.2369212262
3 ^3B3u -103.7781419237
1 ^1B2u -104.2425953393
2 ^1B2u -104.1959784612
3 ^1B2u -103.7180737899
1 ^3B2u -104.2854237677
2 ^3B2u -104.2369212262
3 ^3B2u -103.7781419236
1 ^1B1g -103.7330116064
2 ^1B1g -103.7283620717
3 ^1B1g -103.6847171144
1 ^3B1g -103.7456716680
2 ^3B1g -103.7272704742
3 ^3B1g -103.6894547096
1 ^1B1u -104.2164274274
2 ^1B1u -104.1926939216
3 ^1B1u -104.0847546021
1 ^3B1u -104.2858857425
2 ^3B1u -104.1964263196
3 ^3B1u -104.1001576427
1 ^1B2g -104.2566118998
2 ^1B2g -104.2211331800
3 ^1B2g -103.7512297931
1 ^3B2g -104.2816139889
2 ^3B2g -104.2312693719
3 ^3B2g -103.7835344740
1 ^1B3g -104.2566118997
2 ^1B3g -104.2211331801
3 ^1B3g -103.7512297929
1 ^3B3g -104.2816139888
2 ^3B3g -104.2312693719
3 ^3B3g -103.7835344738
1 ^1Au -103.7237715958
2 ^1Au -103.7224171064
3 ^1Au -103.6677391854
1 ^3Au -103.7469492372
2 ^3Au -103.7216560566
3 ^3Au -103.6817090898
Total SCF energy: -104.5016480920
Total RSTAR energy: -104.8447339776
Total CCSD energy: -104.8565027828
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6431694 | 17.50153 | 141159.355 | 96.04 |
| ^1Ag | 2 | 0.6760153 | 18.39531 | 148368.209 | 96.33 |
| ^1Ag | 3 | 0.7658606 | 20.84013 | 168086.965 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5559696 | 15.12870 | 122021.215 | 99.32 |
| ^3Ag | 2 | 0.6460341 | 17.57948 | 141788.098 | 98.74 |
| ^3Ag | 3 | 0.7436917 | 20.23688 | 163221.471 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6011774 | 16.35887 | 131943.185 | 95.51 |
| ^1B3u | 2 | 0.6479154 | 17.63067 | 142200.989 | 96.49 |
| ^1B3u | 3 | 1.1238472 | 30.58144 | 246655.954 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5575437 | 15.17153 | 122366.687 | 99.16 |
| ^3B3u | 2 | 0.6077655 | 16.53814 | 133389.104 | 98.81 |
| ^3B3u | 3 | 1.0628493 | 28.92160 | 233268.462 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6011774 | 16.35887 | 131943.185 | 95.51 |
| ^1B2u | 2 | 0.6479154 | 17.63067 | 142200.990 | 96.49 |
| ^1B2u | 3 | 1.1238472 | 30.58144 | 246655.954 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5575437 | 15.17153 | 122366.687 | 99.16 |
| ^3B2u | 2 | 0.6077655 | 16.53814 | 133389.104 | 98.81 |
| ^3B2u | 3 | 1.0628493 | 28.92160 | 233268.462 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1100249 | 30.20531 | 243622.303 | 95.77 |
| ^1B1g | 2 | 1.1136097 | 30.30286 | 244409.068 | 95.72 |
| ^1B1g | 3 | 1.1503855 | 31.30358 | 252480.432 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0966263 | 29.84072 | 240681.643 | 98.67 |
| ^3B1g | 2 | 1.1147772 | 30.33463 | 244665.317 | 98.55 |
| ^3B1g | 3 | 1.1473293 | 31.22042 | 251809.675 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6256486 | 17.02476 | 137313.986 | 95.67 |
| ^1B1u | 2 | 0.6542795 | 17.80385 | 143597.741 | 95.28 |
| ^1B1u | 3 | 0.7600775 | 20.68276 | 166817.720 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5585333 | 15.19846 | 122583.892 | 99.42 |
| ^3B1u | 2 | 0.6497808 | 17.68144 | 142610.408 | 98.70 |
| ^3B1u | 3 | 0.7454907 | 20.28583 | 163616.300 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5858159 | 15.94086 | 128571.730 | 96.03 |
| ^1B2g | 2 | 0.6245167 | 16.99396 | 137065.577 | 96.24 |
| ^1B2g | 3 | 1.0921308 | 29.71839 | 239694.994 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5620599 | 15.29443 | 123357.892 | 99.11 |
| ^3B2g | 2 | 0.6128876 | 16.67752 | 134513.279 | 98.90 |
| ^3B2g | 3 | 1.0583643 | 28.79956 | 232284.106 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5858159 | 15.94086 | 128571.730 | 96.03 |
| ^1B3g | 2 | 0.6245167 | 16.99396 | 137065.577 | 96.24 |
| ^1B3g | 3 | 1.0921308 | 29.71839 | 239694.994 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5620599 | 15.29443 | 123357.892 | 99.11 |
| ^3B3g | 2 | 0.6128876 | 16.67752 | 134513.279 | 98.90 |
| ^3B3g | 3 | 1.0583643 | 28.79956 | 232284.106 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1193517 | 30.45911 | 245669.304 | 95.43 |
| ^1Au | 2 | 1.1232408 | 30.56494 | 246522.864 | 96.37 |
| ^1Au | 3 | 1.1699255 | 31.83529 | 256768.962 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0981578 | 29.88239 | 241017.770 | 98.96 |
| ^3Au | 2 | 1.1210463 | 30.50522 | 246041.230 | 98.50 |
| ^3Au | 3 | 1.1566526 | 31.47412 | 253855.893 | 98.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.2133334327
2 ^1Ag -104.1804874756
3 ^1Ag -104.0906422118
1 ^3Ag -104.3005332145
2 ^3Ag -104.2104686669
3 ^3Ag -104.1128110358
1 ^1B3u -104.2553253920
2 ^1B3u -104.2085873954
3 ^1B3u -103.7326555538
1 ^3B3u -104.2989591275
2 ^3B3u -104.2487372983
3 ^3B3u -103.7936534564
1 ^1B2u -104.2553253919
2 ^1B2u -104.2085873953
3 ^1B2u -103.7326555537
1 ^3B2u -104.2989591275
2 ^3B2u -104.2487372982
3 ^3B2u -103.7936534563
1 ^1B1g -103.7464778855
2 ^1B1g -103.7428931203
3 ^1B1g -103.7061172799
1 ^3B1g -103.7598765167
2 ^3B1g -103.7417255623
3 ^3B1g -103.7091734741
1 ^1B1u -104.2308542210
2 ^1B1u -104.2022233281
3 ^1B1u -104.0964253169
1 ^3B1u -104.2979694677
2 ^3B1u -104.2067219463
3 ^3B1u -104.1110120617
1 ^1B2g -104.2706868732
2 ^1B2g -104.2319860582
3 ^1B2g -103.7643720203
1 ^3B2g -104.2944428658
2 ^3B2g -104.2436151814
3 ^3B2g -103.7981385118
1 ^1B3g -104.2706868732
2 ^1B3g -104.2319860582
3 ^1B3g -103.7643720203
1 ^3B3g -104.2944428658
2 ^3B3g -104.2436151814
3 ^3B3g -103.7981385117
1 ^1Au -103.7371510614
2 ^1Au -103.7332619556
3 ^1Au -103.6865772982
1 ^3Au -103.7583450118
2 ^3Au -103.7354564411
3 ^3Au -103.6998502188
Total SCF energy: -104.5016480920
Total RSTAR energy: -104.8565027828
Total CC3 energy: -104.8639975585
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6410692 | 17.44438 | 140698.420 | 94.97 |
| ^1Ag | 2 | 0.6751665 | 18.37222 | 148181.921 | 95.59 |
| ^1Ag | 3 | 0.7634965 | 20.77580 | 167568.116 | 93.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5567258 | 15.14928 | 122187.195 | 99.17 |
| ^3Ag | 2 | 0.6455317 | 17.56581 | 141677.822 | 98.39 |
| ^3Ag | 3 | 0.7425819 | 20.20668 | 162977.883 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6000207 | 16.32739 | 131689.323 | 94.33 |
| ^1B3u | 2 | 0.6481551 | 17.63720 | 142253.592 | 95.78 |
| ^1B3u | 3 | 1.1210265 | 30.50468 | 246036.874 | 92.42 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5587053 | 15.20315 | 122621.644 | 98.98 |
| ^3B3u | 2 | 0.6072982 | 16.52543 | 133286.552 | 98.50 |
| ^3B3u | 3 | 1.0598996 | 28.84134 | 232621.072 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6000207 | 16.32739 | 131689.323 | 94.33 |
| ^1B2u | 2 | 0.6481551 | 17.63720 | 142253.592 | 95.78 |
| ^1B2u | 3 | 1.1210265 | 30.50468 | 246036.874 | 92.42 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5587053 | 15.20315 | 122621.644 | 98.98 |
| ^3B2u | 2 | 0.6072982 | 16.52543 | 133286.552 | 98.50 |
| ^3B2u | 3 | 1.0598996 | 28.84134 | 232621.072 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1081466 | 30.15420 | 243210.061 | 94.30 |
| ^1B1g | 2 | 1.1119706 | 30.25826 | 244049.329 | 94.20 |
| ^1B1g | 3 | 1.1463498 | 31.19377 | 251594.703 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0955041 | 29.81018 | 240435.366 | 98.14 |
| ^3B1g | 2 | 1.1128970 | 30.28347 | 244252.655 | 97.94 |
| ^3B1g | 3 | 1.1458182 | 31.17930 | 251478.026 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6244040 | 16.99090 | 137040.829 | 94.83 |
| ^1B1u | 2 | 0.6525612 | 17.75709 | 143220.634 | 94.03 |
| ^1B1u | 3 | 0.7596468 | 20.67104 | 166723.204 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5594864 | 15.22440 | 122793.060 | 99.30 |
| ^3B1u | 2 | 0.6491988 | 17.66560 | 142482.667 | 98.33 |
| ^3B1u | 3 | 0.7452257 | 20.27862 | 163558.124 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5858433 | 15.94161 | 128577.741 | 95.24 |
| ^1B2g | 2 | 0.6239274 | 16.97793 | 136936.229 | 95.28 |
| ^1B2g | 3 | 1.0880957 | 29.60859 | 238809.406 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5627862 | 15.31419 | 123517.288 | 98.91 |
| ^3B2g | 2 | 0.6128207 | 16.67570 | 134498.603 | 98.63 |
| ^3B2g | 3 | 1.0541417 | 28.68465 | 231357.349 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5858433 | 15.94161 | 128577.741 | 95.24 |
| ^1B3g | 2 | 0.6239274 | 16.97793 | 136936.229 | 95.28 |
| ^1B3g | 3 | 1.0880957 | 29.60859 | 238809.406 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5627862 | 15.31419 | 123517.288 | 98.91 |
| ^3B3g | 2 | 0.6128207 | 16.67570 | 134498.603 | 98.63 |
| ^3B3g | 3 | 1.0541417 | 28.68465 | 231357.349 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1174463 | 30.40726 | 245251.109 | 93.62 |
| ^1Au | 2 | 1.1221081 | 30.53412 | 246274.270 | 95.24 |
| ^1Au | 3 | 1.1674955 | 31.76917 | 256235.641 | 92.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0981746 | 29.88285 | 241021.455 | 98.58 |
| ^3Au | 2 | 1.1187310 | 30.44222 | 245533.068 | 97.76 |
| ^3Au | 3 | 1.1522070 | 31.35315 | 252880.194 | 95.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.2229283822
2 ^1Ag -104.1888310437
3 ^1Ag -104.1005010382
1 ^3Ag -104.3072717285
2 ^3Ag -104.2184658986
3 ^3Ag -104.1214156762
1 ^1B3u -104.2639768498
2 ^1B3u -104.2158424965
3 ^1B3u -103.7429710670
1 ^3B3u -104.3052922338
2 ^3B3u -104.2566993365
3 ^3B3u -103.8040979580
1 ^1B2u -104.2639768498
2 ^1B2u -104.2158424965
3 ^1B2u -103.7429710670
1 ^3B2u -104.3052922338
2 ^3B2u -104.2566993365
3 ^3B2u -103.8040979580
1 ^1B1g -103.7558509723
2 ^1B1g -103.7520269884
3 ^1B1g -103.7176477350
1 ^3B1g -103.7684934151
2 ^3B1g -103.7511005647
3 ^3B1g -103.7181793518
1 ^1B1u -104.2395935916
2 ^1B1u -104.2114363277
3 ^1B1u -104.1043507408
1 ^3B1u -104.3045112042
2 ^3B1u -104.2147987537
3 ^3B1u -104.1187719048
1 ^1B2g -104.2781542613
2 ^1B2g -104.2400701870
3 ^1B2g -103.7759018322
1 ^3B2g -104.3012113789
2 ^3B2g -104.2511768265
3 ^3B2g -103.8098559019
1 ^1B3g -104.2781542613
2 ^1B3g -104.2400701870
3 ^1B3g -103.7759018322
1 ^3B3g -104.3012113789
2 ^3B3g -104.2511768265
3 ^3B3g -103.8098559019
1 ^1Au -103.7465512755
2 ^1Au -103.7418894117
3 ^1Au -103.6965020617
1 ^3Au -103.7658229942
2 ^3Au -103.7452665757
3 ^3Au -103.7117906059
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6936.563 1782.863
Date and time (Linux) : Wed Oct 9 09:00:06 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 55 minutes 37 seconds
Total wall time used in DALTON: 29 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 09:00:06 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink