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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 10:06:58 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.75000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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: F _2 F _1 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.985107 0.000000 1.000000 0.000000
IC 5.985107 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 84439.43 MHz ( 2.816596 cm-1)
@ Nuclear repulsion energy : 54.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F 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 0.35 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.11 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
-26.464415 -2.228977 -0.659057
Huckel EHT eigenvalues for symmetry : 2
-0.944098
Huckel EHT eigenvalues for symmetry : 3
-0.944098
Huckel EHT eigenvalues for symmetry : 5
-26.438796 -1.277077 -0.302077
Huckel EHT eigenvalues for symmetry : 6
-0.515902
Huckel EHT eigenvalues for symmetry : 7
-0.515902
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:06:58 2019
Host name : nazare078.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -196.720531706 5.72D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.967250
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.561779648 1.44D+00 -8.41D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959394
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -197.627700515 4.34D-01 -6.59D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.973313
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -197.634077445 6.96D-02 -6.38D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969283
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -197.634386823 9.09D-03 -3.09D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969815
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -197.634391333 1.08D-03 -4.51D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969744
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -197.634391405 2.07D-04 -7.18D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969751
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -197.634391407 9.71D-06 -1.89D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969749
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -197.634391407 4.62D-07 -4.63D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.634391406857 4.62D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.38613818 -2.61217911 -1.04217754 0.69680175 0.79872395
1.81555050 2.65232528 3.40127986 4.92669951 6.60330885
7.89786382 8.66371979 9.34512420 12.51011817 14.41988028
22.06918278
2 B3u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482
7.01144218 8.75687762 9.77147028
3 B2u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482
7.01144218 8.75687762 9.77147028
4 B1g 1.81555050 6.60330885 8.66371979
5 B1u -26.37932493 -1.25438462 0.59123262 1.37715901 1.74257327
2.66450868 3.41334251 3.98877437 7.98016314 8.76054711
8.90259228 9.35889791 10.74777803 17.11157301 22.58864731
45.26808811
6 B2g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198
8.32835195 9.76973835 12.27905411
7 B3g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198
8.32835195 9.76973835 12.27905411
8 Au 2.66450868 8.90259228 9.35889791
E(LUMO) : 0.59123262 au (symmetry 5)
- E(HOMO) : -0.37212726 au (symmetry 6)
------------------------------------------
gap : 0.96335987 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.156 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.634391406857
@ Nuclear repulsion: 54.000000000000
@ Electronic energy: -251.634391406857
@ Final gradient norm: 0.000000461868
Date and time (Linux) : Wed Oct 9 10:06:58 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7029 -0.0338 0.0167 0.0445 -0.0325 -0.0000 -0.1973
2 F :s -0.0105 0.5771 0.3137 -0.1556 -0.0869 -0.0000 -1.0239
3 F :s 0.0063 -0.0067 -0.0170 -0.4973 -0.0263 0.0000 0.6421
4 F :s 0.0006 -0.1326 0.1798 1.8890 -0.2234 -0.0000 -0.8723
5 F :pz -0.0092 -0.4238 0.6966 -0.1534 0.1236 -0.0000 0.4720
6 F :pz 0.0059 0.0944 -0.0662 -0.1287 0.6103 0.0000 -1.1599
7 F :pz 0.0033 0.1251 -0.1169 -0.0847 -1.3827 0.0000 0.8102
8 F :dxx 0.0007 -0.0045 0.0040 -0.0471 0.0101 -0.0012 0.0783
9 F :dyy 0.0007 -0.0045 0.0040 -0.0471 0.0101 0.0012 0.0783
10 F :dzz 0.0012 0.0172 -0.0164 -0.0582 -0.0271 0.0000 0.0826
11 F :dxx 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 -0.2992 0.6815
12 F :dyy 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 0.2992 0.6815
13 F :dzz 0.0007 0.0103 -0.0232 -0.3895 0.0194 0.0000 0.0333
14 F :fxxz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 0.0053 0.0567
15 F :fyyz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 -0.0053 0.0567
16 F :fzzz 0.0001 -0.0069 0.0040 0.0107 -0.0480 0.0000 0.0940
Orbital 8 9 10 11 12 13
1 F :s 0.6062 -0.3953 0.0000 0.3815 0.0000 0.4350
2 F :s 2.6747 -1.5573 0.0000 1.3994 0.0000 1.3508
3 F :s -0.6405 -0.1219 -0.0000 -0.5963 -0.0000 -0.8475
4 F :s 0.2565 0.8407 -0.0000 -0.0889 -0.0000 0.0897
5 F :pz 1.0768 1.8228 -0.0000 -0.1822 -0.0000 -0.1824
6 F :pz -1.8747 -3.2441 0.0000 1.5821 0.0000 -3.2884
7 F :pz 0.1808 -0.5102 0.0000 -0.4876 -0.0000 0.3755
8 F :dxx -0.1012 0.0275 0.0785 0.1042 0.3997 -0.0458
9 F :dyy -0.1012 0.0275 -0.0785 0.1042 -0.3997 -0.0458
10 F :dzz -0.0802 0.0300 -0.0000 -0.5386 -0.0000 -0.2295
11 F :dxx -0.4675 -0.1718 -0.0955 -0.3786 -0.1647 -0.3551
12 F :dyy -0.4675 -0.1718 0.0955 -0.3786 0.1647 -0.3551
13 F :dzz -0.8240 0.6168 0.0000 0.0837 -0.0000 0.0497
14 F :fxxz 0.1212 0.1730 -0.2974 -0.2325 0.0729 0.5529
15 F :fyyz 0.1212 0.1730 0.2974 -0.2325 -0.0729 0.5529
16 F :fzzz 0.1502 0.3089 0.0000 -0.2330 0.0000 0.5386
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334
2 F :px -0.0244 -0.7832 0.4511 3.8776 0.0000 0.2282 3.1161
3 F :px -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895
4 F :dxz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603
5 F :dxz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725
6 F :fxxx -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530
7 F :fxyy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530
8 F :fxzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504
Orbital 8
1 F :px 0.3737
2 F :px -0.4934
3 F :px -0.1150
4 F :dxz -0.6870
5 F :dxz 0.4106
6 F :fxxx 0.1675
7 F :fxyy 0.1675
8 F :fxzz -0.3044
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334
2 F :py -0.0244 -0.7832 0.4511 3.8776 -0.0000 0.2282 3.1161
3 F :py -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895
4 F :dyz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603
5 F :dyz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725
6 F :fxxy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530
7 F :fyyy -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530
8 F :fyzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504
Orbital 8
1 F :py 0.3737
2 F :py -0.4934
3 F :py -0.1150
4 F :dyz -0.6870
5 F :dyz 0.4106
6 F :fxxy 0.1675
7 F :fyyy 0.1675
8 F :fyzz -0.3044
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0024 -0.1570 0.7994
2 F :dxy 0.5983 0.1911 -0.3295
3 F :fxyz -0.0106 0.5948 0.1459
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7031 0.0028 -0.0553 -0.0006 0.0509 0.0000 -0.0569
2 F :s -0.0116 0.6524 -0.4578 -0.1118 -0.3145 0.0000 0.0405
3 F :s 0.0044 -0.0028 0.0950 -0.8413 -0.3989 0.0000 -1.3999
4 F :s -0.0008 0.1498 -6.4089 13.1370 8.5729 -0.0000 5.8233
5 F :pz -0.0086 0.3159 -0.0049 -0.2908 0.6447 -0.0000 1.3145
6 F :pz 0.0103 -0.0248 0.2182 -1.0378 -0.5354 0.0000 0.1377
7 F :pz 0.0035 -0.0713 3.1642 -3.7045 -3.1140 0.0000 -1.3862
8 F :dxx 0.0005 0.0025 0.0062 -0.0711 -0.0484 0.0039 -0.1255
9 F :dyy 0.0005 0.0025 0.0062 -0.0711 -0.0484 -0.0039 -0.1255
10 F :dzz 0.0014 -0.0041 0.0088 -0.0518 0.0041 -0.0000 -0.0838
11 F :dxx 0.0012 0.0061 0.1236 -0.6615 -0.4634 -0.4549 -0.8872
12 F :dyy 0.0012 0.0061 0.1236 -0.6615 -0.4634 0.4549 -0.8872
13 F :dzz 0.0004 -0.0118 -0.0740 -0.4957 0.1489 0.0000 -1.5639
14 F :fxxz -0.0002 0.0001 0.0074 0.0484 0.0062 0.0065 0.0903
15 F :fyyz -0.0002 0.0001 0.0074 0.0484 0.0062 -0.0065 0.0903
16 F :fzzz -0.0006 0.0022 0.0224 0.0138 -0.0398 -0.0000 0.0797
Orbital 8 9 10 11 12
1 F :s 0.4292 0.1304 -0.0369 0.0000 -0.0000
2 F :s 2.2109 0.7888 -0.0889 0.0000 -0.0000
3 F :s -1.0500 1.7710 -0.0858 0.0000 0.0000
4 F :s 9.1674 -1.9656 1.8015 -0.0000 0.0000
5 F :pz -0.9937 1.0515 -1.4870 -0.0000 0.0000
6 F :pz 0.4972 -3.0324 2.1029 0.0000 -0.0000
7 F :pz -2.4557 -0.3989 -0.0699 0.0000 -0.0000
8 F :dxx -0.1002 0.2058 0.0792 0.4049 -0.0992
9 F :dyy -0.1002 0.2058 0.0792 -0.4049 0.0992
10 F :dzz -0.1132 0.1091 0.0024 -0.0000 -0.0000
11 F :dxx -1.1880 0.5765 -0.3516 -0.3020 -0.1316
12 F :dyy -1.1880 0.5765 -0.3516 0.3020 0.1316
13 F :dzz -0.4684 1.7840 -0.1201 0.0000 0.0000
14 F :fxxz -0.0696 -0.1813 0.1966 0.1194 0.4804
15 F :fyyz -0.0696 -0.1813 0.1966 -0.1194 -0.4804
16 F :fzzz -0.0595 -0.2828 -0.3664 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008
2 F :px 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288
3 F :px 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522
4 F :dxz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471
5 F :dxz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303
6 F :fxxx 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020
7 F :fxyy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020
8 F :fxzz 0.0011 -0.0737 -0.1808 -0.3134 0.0000 0.7175 -0.2387
Orbital 8
1 F :px -0.2929
2 F :px 1.2754
3 F :px 0.3027
4 F :dxz -0.8186
5 F :dxz -1.1890
6 F :fxxx -0.1038
7 F :fxyy -0.1038
8 F :fxzz 0.8499
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008
2 F :py 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288
3 F :py 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522
4 F :dyz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471
5 F :dyz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303
6 F :fxxy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020
7 F :fyyy 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020
8 F :fyzz 0.0011 -0.0737 -0.1808 -0.3134 -0.0000 0.7175 -0.2387
Orbital 8
1 F :py -0.2929
2 F :py 1.2754
3 F :py 0.3027
4 F :dyz -0.8186
5 F :dyz -1.1890
6 F :fxxy -0.1038
7 F :fyyy -0.1038
8 F :fyzz 0.8499
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0078 -0.8099 0.1984
2 F :dxy 0.9098 0.6039 0.2632
3 F :fxyz -0.0130 -0.2389 -0.9607
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:06:58 2019
Host name : nazare078.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 : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -198.1459533391173125
Iter. 1: Coupled cluster CC2 energy : -198.1459203778321125
Iter. 2: Coupled cluster CC2 energy : -198.1476292572162095
Iter. 3: Coupled cluster CC2 energy : -198.1477743820181274
Iter. 4: Coupled cluster CC2 energy : -198.1477480854851478
Iter. 5: Coupled cluster CC2 energy : -198.1477466092451891
Iter. 6: Coupled cluster CC2 energy : -198.1477469070015331
Iter. 7: Coupled cluster CC2 energy : -198.1477469411960044
Iter. 8: Coupled cluster CC2 energy : -198.1477469349456442
CC2 energy converged to within 0.10D-07 is -198.147746934946
Final 2-norm of the CC vector function: 4.43481631D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6343914069
Total MP2 energy: -198.1459533391
Total CC2 energy: -198.1477469349
+--------------------------------------------+
! 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: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9255528614 25.1855745188
2 1.0358961403 28.1881678759
3 1.2841071178 34.9423321493
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.222194073521848
@@ 1 2 -197.111850794623592
@@ 1 3 -196.863639817140410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0587 %
Double Excitation Contribution : 1.9413 %
||T1||/||T2|| : 7.1071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.698349 |
| 7 7 | 1 1 | 89 | | 0.698349 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.042386 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.042386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3468 %
Double Excitation Contribution : 2.6532 %
||T1||/||T2|| : 6.0573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.669979 |
| 7 7 | 1 1 | 89 | | 0.669979 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.044170 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.072011 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.044170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0096 %
Double Excitation Contribution : 2.9904 %
||T1||/||T2|| : 5.6956
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 | | 0.949625 |
| 1 1 | 2 3 | 28 | | 0.220888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.037412 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.051126 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.051126 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.037761 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.037761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034586
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8622736066 23.4636584035
2 0.8976493983 24.4262826631
3 1.2049180468 32.7874879126
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.285473328339464
@@ 1 2 -197.250097536640226
@@ 1 3 -196.942828888160363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4100 %
Double Excitation Contribution (+/-): 0.2856 % / 0.3044 %
||T1||/||T2|| : 12.9806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.688875 |
| 7 7 | 1 1 | 89 | | 0.688875 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.028894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2924 %
Double Excitation Contribution (+/-): 0.2099 % / 0.4976 %
||T1||/||T2|| : 11.8461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.700285 |
| 7 7 | 1 1 | 89 | | -0.700285 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.033924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0867 %
Double Excitation Contribution (+/-): 0.2986 % / 0.6147 %
||T1||/||T2|| : 10.4162
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 | | 0.927532 |
| 5 5 | 1 2 | 68 | | 0.261470 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.024194 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.024194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019113
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5694669511 15.4959840006
2 1.2482935177 33.9677945159
3 1.2952059783 35.2443475065
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.578279983870999
@@ 2 2 -196.899453417282871
@@ 2 3 -196.852540956648227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9060 %
Double Excitation Contribution : 3.0940 %
||T1||/||T2|| : 5.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.981589 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.047235 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.076524 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.039511 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.066233 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039841 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.035800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7891 %
Double Excitation Contribution : 2.2109 %
||T1||/||T2|| : 6.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.909620 |
| 5 6 | 3 1 | 54 | | -0.312145 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.051573 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.036625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0635 %
Double Excitation Contribution : 2.9365 %
||T1||/||T2|| : 5.7492
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 | | 0.965635 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.051019 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.051838 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.048216 |
| 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | -0.034545 |
| 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.036723 |
| 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.037099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034273
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5486927381 14.9306889110
2 1.1935493578 32.4781301497
3 1.2787371138 34.7962069080
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.599054196797994
@@ 2 2 -196.954197577105759
@@ 2 3 -196.869009821113110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9660 %
Double Excitation Contribution (+/-): 0.3332 % / 0.7008 %
||T1||/||T2|| : 9.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.988731 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.036331 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.029854 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.032665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3688 %
Double Excitation Contribution (+/-): 0.1978 % / 0.4333 %
||T1||/||T2|| : 12.5474
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 | | 0.265299 |
| 2 1 | 1 3 | 15 | | 0.239210 |
| 5 6 | 2 1 | 53 | | 0.860858 |
| 5 6 | 3 1 | 54 | | -0.339150 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.016795 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.016228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0624 %
Double Excitation Contribution (+/-): 0.2822 % / 0.6554 %
||T1||/||T2|| : 10.2788
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 | | 0.930178 |
| 5 6 | 2 1 | 53 | | -0.234028 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.019685 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.025129 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.019825 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.022931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019366
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5694669511 15.4959840006
2 1.2482935177 33.9677945159
3 1.2952059783 35.2443475065
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.578279983870999
@@ 3 2 -196.899453417282871
@@ 3 3 -196.852540956648227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9060 %
Double Excitation Contribution : 3.0940 %
||T1||/||T2|| : 5.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.981589 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.035800 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039841 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.047235 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.066233 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.076524 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.039511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7891 %
Double Excitation Contribution : 2.2109 %
||T1||/||T2|| : 6.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.909620 |
| 5 7 | 3 1 | 57 | | -0.312145 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.036625 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.051573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0635 %
Double Excitation Contribution : 2.9365 %
||T1||/||T2|| : 5.7492
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 | | 0.965635 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.048216 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.051019 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.051838 |
| 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | -0.034545 |
| 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.037099 |
| 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.036723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034273
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5486927381 14.9306889110
2 1.1935493578 32.4781301497
3 1.2787371138 34.7962069080
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.599054196797994
@@ 3 2 -196.954197577105759
@@ 3 3 -196.869009821113110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9660 %
Double Excitation Contribution (+/-): 0.3332 % / 0.7008 %
||T1||/||T2|| : 9.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.988731 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.032665 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.036331 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.029854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3688 %
Double Excitation Contribution (+/-): 0.1978 % / 0.4333 %
||T1||/||T2|| : 12.5474
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 | | 0.265299 |
| 3 1 | 1 3 | 15 | | 0.239210 |
| 5 7 | 2 1 | 56 | | 0.860858 |
| 5 7 | 3 1 | 57 | | -0.339150 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.016228 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.016795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0624 %
Double Excitation Contribution (+/-): 0.2822 % / 0.6554 %
||T1||/||T2|| : 10.2788
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 | | 0.930178 |
| 5 7 | 2 1 | 56 | | -0.234028 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.019825 |
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.022931 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | 0.019685 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.025129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019366
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9206821775 25.0530364673
2 0.9255528215 25.1855734338
3 1.4203819369 38.6505586090
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.227064757441639
@@ 4 2 -197.222194113396512
@@ 4 3 -196.727364998076553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7872 %
Double Excitation Contribution : 2.2128 %
||T1||/||T2|| : 6.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.696712 |
| 7 6 | 1 1 | 30 | | -0.696712 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.038180 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038180 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.038180 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.038180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6193 %
Double Excitation Contribution : 2.3807 %
||T1||/||T2|| : 6.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.696783 |
| 7 6 | 1 1 | 30 | | 0.696783 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040071 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.044511 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.040071 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.044511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7088 %
Double Excitation Contribution : 4.2912 %
||T1||/||T2|| : 4.7226
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 | | 0.690290 |
| 3 2 | 1 1 | 10 | | 0.690290 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.045768 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | 0.045768 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.044777 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.044777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041431
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8976502114 24.4263047876
2 0.9215194838 25.0758207305
3 1.4068326562 38.2818639271
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.250096723582544
@@ 4 2 -197.226227451152084
@@ 4 3 -196.740914278741087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2924 %
Double Excitation Contribution (+/-): 0.2099 % / 0.4976 %
||T1||/||T2|| : 11.8462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.700284 |
| 7 6 | 1 1 | 30 | | 0.700284 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018064 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2170 %
Double Excitation Contribution (+/-): 0.2210 % / 0.5620 %
||T1||/||T2|| : 11.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.701896 |
| 7 6 | 1 1 | 30 | | 0.701896 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.021475 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6131 %
Double Excitation Contribution (+/-): 0.3963 % / 0.9906 %
||T1||/||T2|| : 8.4322
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 | | 0.698577 |
| 3 2 | 1 1 | 10 | | 0.698577 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 500 | 0.005161 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 511 | -0.005856 |
| 8 2 6 1 | 3 1 1 2 | 54 8 | (-) 530 | 0.005715 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.011660 |
| 8 2 6 1 | 3 1 1 3 | 54 15 | (+) 1006 | -0.011645 |
| 5 2 7 1 | 2 1 1 3 | 56 15 | (+) 1008 | -0.004937 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1436 | 0.005856 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1776 | 0.005161 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1656 | -0.005593 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1790 | -0.007358 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1790 | -0.005593 |
| 8 1 6 2 | 2 4 1 1 | 53 25 | (-) 1685 | 0.004977 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.011660 |
| 3 5 1 6 | 1 6 2 1 | 8 57 | (-) 3816 | -0.005715 |
| 3 5 1 6 | 1 6 3 1 | 15 57 | (+) 3823 | -0.011645 |
| 3 5 1 6 | 1 8 3 1 | 15 59 | (+) 3959 | -0.004937 |
| 4 5 2 6 | 1 5 1 1 | 22 56 | (-) 3762 | -0.004977 |
| 4 1 1 1 | 1 9 1 2 | 1 22 | (+) 5528 | -0.006438 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005811 |
| 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.012393 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.019128 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | -0.020866 |
| 3 1 2 1 | 3 12 1 3 | 12 38 | (+) 6227 | -0.005259 |
| 2 1 3 1 | 6 8 1 2 | 22 21 | (+) 5506 | -0.005317 |
| 2 1 3 1 | 6 8 1 2 | 22 21 | (-) 5506 | 0.008809 |
| 2 1 3 1 | 7 8 1 2 | 23 21 | (+) 5507 | 0.007905 |
| 2 1 3 1 | 7 8 1 2 | 23 21 | (-) 5507 | -0.009249 |
| 2 1 3 1 | 4 9 1 2 | 20 22 | (+) 5547 | -0.006481 |
| 2 1 3 1 | 4 9 1 2 | 20 22 | (-) 5547 | 0.009232 |
| 2 1 3 1 | 5 9 1 2 | 21 22 | (-) 5548 | 0.004930 |
| 2 1 3 1 | 6 9 1 2 | 22 22 | (-) 5549 | 0.005137 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.013070 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (+) 6233 | 0.006426 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | -0.023121 |
| 2 1 3 1 | 3 12 1 3 | 19 38 | (-) 6234 | 0.005656 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.013070 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (+) 5561 | 0.006426 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | -0.023121 |
| 7 1 6 1 | 6 9 1 2 | 35 22 | (-) 5562 | 0.005656 |
| 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.012393 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.019128 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | -0.020866 |
| 6 1 7 1 | 6 9 1 2 | 42 22 | (+) 5569 | -0.005259 |
| 6 1 7 1 | 6 10 1 3 | 42 36 | (+) 6171 | -0.005317 |
| 6 1 7 1 | 6 10 1 3 | 42 36 | (-) 6171 | 0.008809 |
| 6 1 7 1 | 7 10 1 3 | 43 36 | (+) 6172 | 0.007905 |
| 6 1 7 1 | 7 10 1 3 | 43 36 | (-) 6172 | -0.009249 |
| 6 1 7 1 | 4 11 1 3 | 40 37 | (+) 6212 | -0.006481 |
| 6 1 7 1 | 4 11 1 3 | 40 37 | (-) 6212 | 0.009232 |
| 6 1 7 1 | 5 11 1 3 | 41 37 | (-) 6213 | 0.004930 |
| 6 1 7 1 | 6 11 1 3 | 42 37 | (-) 6214 | 0.005137 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005811 |
| 7 2 6 2 | 1 2 1 1 | 30 41 | (+) 6374 | 0.006438 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.005175 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012460 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012460 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.005175 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.005210 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005726 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005726 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.005210 |
| 8 1 1 5 | 1 10 2 1 | 4 66 | (-) 16132 | 0.004753 |
| 8 1 1 5 | 3 10 2 1 | 6 66 | (-) 16134 | 0.010451 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.010868 |
| 8 1 1 5 | 1 13 2 2 | 4 82 | (-) 16820 | -0.010568 |
| 8 1 1 5 | 3 13 2 2 | 6 82 | (-) 16822 | -0.005667 |
| 7 1 2 5 | 7 11 1 1 | 16 67 | (+) 16187 | -0.012008 |
| 7 1 2 5 | 7 11 1 1 | 16 67 | (-) 16187 | 0.014571 |
| 7 1 2 5 | 7 13 1 2 | 16 82 | (-) 16832 | -0.012685 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.010868 |
| 6 1 3 5 | 4 10 1 1 | 20 66 | (-) 16148 | -0.010568 |
| 6 1 3 5 | 6 10 1 1 | 22 66 | (-) 16150 | -0.005667 |
| 6 1 3 5 | 7 13 1 2 | 23 82 | (-) 16839 | -0.015803 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.018418 |
| 3 1 6 5 | 3 10 1 1 | 32 66 | (-) 16160 | -0.015803 |
| 3 1 6 5 | 1 11 1 1 | 30 67 | (-) 16201 | -0.014971 |
| 3 1 6 5 | 2 11 1 1 | 31 67 | (-) 16202 | 0.006059 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.014248 |
| 3 1 6 5 | 2 12 1 2 | 31 81 | (-) 16804 | 0.004753 |
| 3 1 6 5 | 4 12 1 2 | 33 81 | (-) 16806 | 0.010451 |
| 2 1 7 5 | 3 10 1 1 | 39 66 | (-) 16167 | -0.012685 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (+) 16208 | 0.011800 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.012936 |
| 2 1 7 5 | 2 11 1 1 | 38 67 | (+) 16209 | -0.004890 |
| 2 1 7 5 | 2 11 1 1 | 38 67 | (-) 16209 | 0.005437 |
| 2 1 7 5 | 7 13 1 2 | 43 82 | (+) 16859 | -0.012008 |
| 2 1 7 5 | 7 13 1 2 | 43 82 | (-) 16859 | 0.014571 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.014248 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | -0.012936 |
| 7 2 2 6 | 6 1 1 1 | 15 83 | (-) 16874 | 0.005437 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.018418 |
| 6 2 3 6 | 5 1 1 1 | 21 83 | (-) 16880 | -0.014971 |
| 6 2 3 6 | 6 1 1 1 | 22 83 | (-) 16881 | 0.006059 |
| 6 2 3 6 | 7 3 1 1 | 23 85 | (+) 16968 | -0.011800 |
| 3 2 6 6 | 4 5 1 1 | 33 87 | (+) 17064 | 0.004890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.004711
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6472315637 17.6120667532
2 0.6850368918 18.6408020597
3 1.1935384754 32.4778340240
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.500515371227323
@@ 5 2 -197.462710043186178
@@ 5 3 -196.954208459526711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6170 %
Double Excitation Contribution : 2.3830 %
||T1||/||T2|| : 6.4003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.697789 |
| 3 7 | 1 1 | 90 | | 0.697789 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.034702 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.039568 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044929 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.039568 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.034702 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.044929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3607 %
Double Excitation Contribution : 2.6393 %
||T1||/||T2|| : 6.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.696105 |
| 3 7 | 1 1 | 90 | | 0.696105 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035390 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.040444 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.045723 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.040444 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.035390 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.045723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4785 %
Double Excitation Contribution : 3.5215 %
||T1||/||T2|| : 5.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.967380 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.043972 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.064142 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.064142 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.043129 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.050674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196447
Printed all double excitations greater than 0.037531
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6024830400 16.3943974818
2 0.6306959270 17.1621091884
3 1.1579695548 31.5099544579
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.545263894930628
@@ 5 2 -197.517051007977358
@@ 5 3 -196.989777380188684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3048 %
Double Excitation Contribution (+/-): 0.2413 % / 0.4538 %
||T1||/||T2|| : 11.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.699619 |
| 3 7 | 1 1 | 90 | | 0.699619 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016718 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019841 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016718 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.019841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2253 %
Double Excitation Contribution (+/-): 0.2356 % / 0.5391 %
||T1||/||T2|| : 11.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.702853 |
| 3 7 | 1 1 | 90 | | -0.702853 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020406 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9041 %
Double Excitation Contribution (+/-): 0.3913 % / 0.7045 %
||T1||/||T2|| : 9.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.957428 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.027717 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.030857 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.027717 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.030857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020937
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5977920192 16.2667483131
2 0.7373701717 20.0648630475
3 1.3483641180 36.6908540688
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.549954915709577
@@ 6 2 -197.410376763231000
@@ 6 3 -196.799382816982586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5186 %
Double Excitation Contribution : 2.4814 %
||T1||/||T2|| : 6.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.975845 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.036312 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.032210 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.059586 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.048657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution : 2.8370 %
||T1||/||T2|| : 5.8523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.972975 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.033978 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.070968 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.036452 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.059335 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.036879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8425 %
Double Excitation Contribution : 5.1575 %
||T1||/||T2|| : 4.2882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.967246 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 14 10 2 1 | 28 31 | 2908 | 0.047675 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.049305 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.062165 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.047663 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | 0.081724 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | 0.071894 |
| 1 1 6 1 | 11 4 1 3 | 63 30 | 8563 | -0.046614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045420
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5779417114 15.7265939603
2 0.7274585547 19.7951542285
3 1.3365188411 36.3685276884
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.569805223528533
@@ 6 2 -197.420288380257176
@@ 6 3 -196.811228093870341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1904 %
Double Excitation Contribution (+/-): 0.2593 % / 0.5503 %
||T1||/||T2|| : 11.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.989737 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.027269 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.021002 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.024359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0815 %
Double Excitation Contribution (+/-): 0.2814 % / 0.6370 %
||T1||/||T2|| : 10.3865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.988884 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.032650 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.026177 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.029852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2118 %
Double Excitation Contribution (+/-): 0.5654 % / 1.2228 %
||T1||/||T2|| : 7.4110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.973001 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028753 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | -0.040083 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | (+) 8612 | 0.032821 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | -0.035632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026745
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5977920192 16.2667483131
2 0.7373701717 20.0648630475
3 1.3483641180 36.6908540688
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.549954915709577
@@ 7 2 -197.410376763231000
@@ 7 3 -196.799382816982614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5186 %
Double Excitation Contribution : 2.4814 %
||T1||/||T2|| : 6.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.975845 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.048657 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.059586 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.032210 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.036312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1630 %
Double Excitation Contribution : 2.8370 %
||T1||/||T2|| : 5.8523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.972975 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.033978 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.059335 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.070968 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.036452 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.036879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8425 %
Double Excitation Contribution : 5.1575 %
||T1||/||T2|| : 4.2882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.967246 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 12 2 1 | 27 36 | 3387 | 0.047675 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.049305 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.062165 |
| 7 1 1 1 | 1 9 3 3 | 15 35 | 11779 | -0.046614 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.047663 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | 0.071894 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | 0.081724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045420
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5779417114 15.7265939603
2 0.7274585547 19.7951542285
3 1.3365188411 36.3685276884
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.569805223528562
@@ 7 2 -197.420288380257205
@@ 7 3 -196.811228093870341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1904 %
Double Excitation Contribution (+/-): 0.2593 % / 0.5503 %
||T1||/||T2|| : 11.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.989737 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.021002 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.024359 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.027269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0815 %
Double Excitation Contribution (+/-): 0.2814 % / 0.6370 %
||T1||/||T2|| : 10.3865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.988884 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.026177 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.029852 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.032650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2118 %
Double Excitation Contribution (+/-): 0.5654 % / 1.2228 %
||T1||/||T2|| : 7.4110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.973001 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028753 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | (+) 11814 | 0.032821 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | -0.035632 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | -0.040083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026745
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6472315394 17.6120660904
2 0.6509725308 17.7138636463
3 1.6991773722 46.2369683148
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.500515395583449
@@ 8 2 -197.496774404124864
@@ 8 3 -196.448569562783860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6170 %
Double Excitation Contribution : 2.3830 %
||T1||/||T2|| : 6.4003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.697785 |
| 3 6 | 1 1 | 30 | | 0.697792 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.037881 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.041751 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.037881 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.041750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6782 %
Double Excitation Contribution : 2.3218 %
||T1||/||T2|| : 6.4862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.697888 |
| 3 6 | 1 1 | 30 | | 0.697892 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.036209 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.041674 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.036208 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.041673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197665
Printed all double excitations greater than 0.030475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7261 %
Double Excitation Contribution : 4.2739 %
||T1||/||T2|| : 4.7326
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 | 17 | | 0.690906 |
| 7 2 | 1 1 | 10 | | 0.690957 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.041505 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.041497 |
| 7 1 2 1 | 2 12 1 3 | 11 38 | 14978 | 0.043878 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | 0.048923 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | 0.048926 |
| 2 1 7 1 | 5 9 1 2 | 41 22 | 14320 | 0.043882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195679
Printed all double excitations greater than 0.041347
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6306959506 17.1621098314
2 0.6529446737 17.7675283840
3 1.6846934210 45.8428399546
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.517050984346582
@@ 8 2 -197.494802261243564
@@ 8 3 -196.463053513952502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2253 %
Double Excitation Contribution (+/-): 0.2356 % / 0.5391 %
||T1||/||T2|| : 11.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702853 |
| 3 6 | 1 1 | 30 | | 0.702853 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017923 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019861 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.017923 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.019861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1718 %
Double Excitation Contribution (+/-): 0.2507 % / 0.5775 %
||T1||/||T2|| : 10.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.703226 |
| 3 6 | 1 1 | 30 | | 0.703226 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019063 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020224 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.019063 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6182 %
Double Excitation Contribution (+/-): 0.3911 % / 0.9907 %
||T1||/||T2|| : 8.4480
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 | 17 | | 0.700683 |
| 7 2 | 1 1 | 10 | | 0.700683 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | -0.010322 |
| 7 4 3 1 | 7 1 1 3 | 56 7 | (-) 632 | -0.004705 |
| 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | -0.010322 |
| 1 4 5 1 | 7 1 1 3 | 63 7 | (-) 639 | -0.004705 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.011440 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.010782 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.011440 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.010782 |
| 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | 0.011531 |
| 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | 0.010360 |
| 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | 0.011531 |
| 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | 0.010360 |
| 1 3 5 2 | 6 6 1 1 | 62 15 | (+) 1406 | 0.004928 |
| 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | 0.005606 |
| 1 3 5 2 | 13 6 1 1 | 69 15 | (+) 1413 | 0.004928 |
| 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | 0.005606 |
| 5 2 1 3 | 12 4 1 1 | 12 20 | (+) 1836 | -0.006385 |
| 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | 0.014001 |
| 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | 0.010834 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014526 |
| 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005407 |
| 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | 0.010834 |
| 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | 0.014001 |
| 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | -0.011877 |
| 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | -0.014493 |
| 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | -0.011877 |
| 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | -0.014493 |
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.020844 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.016326 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.016663 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.005632 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.005329 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006348 |
| 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004919 |
| 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005369 |
| 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.016663 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.020844 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.005329 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006348 |
| 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005369 |
| 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.006010 |
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.014748 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.005434 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.005632 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011644 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012638 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012638 |
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.014748 |
| 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.006010 |
| 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005827 |
| 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | -0.005245 |
| 1 3 6 1 | 5 1 1 2 | 57 8 | (-) 4661 | 0.005813 |
| 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.007102 |
| 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | 0.005245 |
| 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005827 |
| 4 2 6 1 | 2 1 1 2 | 54 8 | (-) 9282 | 0.005813 |
| 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.007102 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014526 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012656 |
| 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005407 |
| 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | -0.018880 |
| 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.007543 |
| 7 1 2 1 | 3 12 1 3 | 12 38 | (-) 14979 | 0.004999 |
| 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | -0.006416 |
| 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | 0.007204 |
| 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | 0.008117 |
| 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | -0.010684 |
| 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009866 |
| 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | 0.006041 |
| 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.014115 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | (+) 14985 | 0.006385 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | -0.021421 |
| 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.006084 |
| 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.014115 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | -0.021421 |
| 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.006084 |
| 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012656 |
| 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | -0.018880 |
| 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.007543 |
| 2 1 7 1 | 6 9 1 2 | 42 22 | (-) 14321 | 0.004999 |
| 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | -0.006416 |
| 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | 0.007204 |
| 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | 0.008117 |
| 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | -0.010684 |
| 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009866 |
| 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | 0.006041 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.005434 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016326 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011644 |
| 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.004702
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -198.1477469349456442
Iter. 1: Coupled cluster CCSD energy : -198.1474339433532919
Iter. 2: Coupled cluster CCSD energy : -198.1514941983525659
Iter. 3: Coupled cluster CCSD energy : -198.1517388343014829
Iter. 4: Coupled cluster CCSD energy : -198.1517263674616345
Iter. 5: Coupled cluster CCSD energy : -198.1517376669472696
Iter. 6: Coupled cluster CCSD energy : -198.1517376179192240
Iter. 7: Coupled cluster CCSD energy : -198.1517375121045177
Iter. 8: Coupled cluster CCSD energy : -198.1517374763202497
Iter. 9: Coupled cluster CCSD energy : -198.1517374710465447
CCSD energy converged to within 0.10D-07 is -198.151737471047
Final 2-norm of the CC vector function: 1.82595604D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6343914069
Total RSTAR energy: -198.1477469349
Total CCSD energy: -198.1517374710
+--------------------------------------------+
! 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: 20587
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 0.9249286405 25.1685886026
2 1.0427139245 28.3736892207
3 1.2864103719 35.0050068804
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.226808830576601
@@ 1 2 -197.109023546545188
@@ 1 3 -196.865327099184555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7921 %
Double Excitation Contribution : 2.2079 %
||T1||/||T2|| : 6.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.696949 |
| 7 7 | 1 1 | 89 | | 0.696949 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.047467 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.047467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3141 %
Double Excitation Contribution : 2.6859 %
||T1||/||T2|| : 6.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.665865 |
| 7 7 | 1 1 | 89 | | 0.665865 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.045545 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.064388 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.045545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4717 %
Double Excitation Contribution : 3.5283 %
||T1||/||T2|| : 5.2290
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 | | 0.939920 |
| 1 1 | 2 3 | 28 | | 0.241715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.039693 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | 0.047790 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | 0.047790 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.039627 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.039627 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.038767 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.038767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037568
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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 0.8617205684 23.4486094679
2 0.8976885078 24.4273468876
3 1.2049811679 32.7892055253
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.290016902662387
@@ 1 2 -197.254048963210437
@@ 1 3 -196.946756303155098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4209 %
Double Excitation Contribution (+/-): 0.2795 % / 0.2996 %
||T1||/||T2|| : 13.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.688103 |
| 7 7 | 1 1 | 89 | | 0.688103 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.028779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2852 %
Double Excitation Contribution (+/-): 0.1725 % / 0.5423 %
||T1||/||T2|| : 11.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.699701 |
| 7 7 | 1 1 | 89 | | -0.699701 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.035681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0545 %
Double Excitation Contribution (+/-): 0.2536 % / 0.6919 %
||T1||/||T2|| : 10.2356
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 | | 0.920738 |
| 5 5 | 1 2 | 68 | | 0.276910 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.023827 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.023827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019447
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.5761727371 15.6784577194
2 1.2476495499 33.9502712612
3 1.2946151812 35.2282710989
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.575564733989381
@@ 2 2 -196.904087921165626
@@ 2 3 -196.857122289876145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9453 %
Double Excitation Contribution : 3.0547 %
||T1||/||T2|| : 5.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.981365 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.050917 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.077326 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.036947 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.060365 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.037874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2098 %
Double Excitation Contribution : 2.7902 %
||T1||/||T2|| : 5.9025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.900470 |
| 5 6 | 3 1 | 54 | | -0.317931 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.054430 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.047620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4040 %
Double Excitation Contribution : 3.5960 %
||T1||/||T2|| : 5.1777
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 | | 0.960891 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.056248 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.051593 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.045710 |
| 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.038363 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.046435 |
| 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.038707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037926
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.5548901845 15.0993300036
2 1.1920250712 32.4366522014
3 1.2779314923 34.7742848296
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.596847286587717
@@ 2 2 -196.959712399807017
@@ 2 3 -196.873805978796469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0698 %
Double Excitation Contribution (+/-): 0.2514 % / 0.6788 %
||T1||/||T2|| : 10.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.988617 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.036113 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.025242 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.030590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2810 %
Double Excitation Contribution (+/-): 0.1729 % / 0.5461 %
||T1||/||T2|| : 11.7512
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 | | 0.280522 |
| 2 1 | 1 3 | 15 | | 0.233757 |
| 5 6 | 2 1 | 53 | | 0.853318 |
| 5 6 | 3 1 | 54 | | -0.347684 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.018646 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.016989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9908 %
Double Excitation Contribution (+/-): 0.2274 % / 0.7819 %
||T1||/||T2|| : 9.9038
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 | | 0.928821 |
| 5 6 | 2 1 | 53 | | -0.230457 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.025328 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.022527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020092
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.5761727371 15.6784577194
2 1.2476495499 33.9502712612
3 1.2946151812 35.2282710989
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.575564733989410
@@ 3 2 -196.904087921165626
@@ 3 3 -196.857122289876116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9453 %
Double Excitation Contribution : 3.0547 %
||T1||/||T2|| : 5.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.981365 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.037874 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.050917 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.060365 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.077326 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.036947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2098 %
Double Excitation Contribution : 2.7902 %
||T1||/||T2|| : 5.9025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.900470 |
| 5 7 | 3 1 | 57 | | -0.317931 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.054430 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.047620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4040 %
Double Excitation Contribution : 3.5960 %
||T1||/||T2|| : 5.1777
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 | | 0.960891 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.045710 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.056248 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.051593 |
| 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.038707 |
| 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.038363 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.046435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037926
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.5548901845 15.0993300036
2 1.1920250712 32.4366522014
3 1.2779314923 34.7742848296
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.596847286587717
@@ 3 2 -196.959712399807046
@@ 3 3 -196.873805978796440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0698 %
Double Excitation Contribution (+/-): 0.2514 % / 0.6788 %
||T1||/||T2|| : 10.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.988617 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.030590 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.036113 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.025242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2810 %
Double Excitation Contribution (+/-): 0.1729 % / 0.5461 %
||T1||/||T2|| : 11.7512
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 | | 0.280522 |
| 3 1 | 1 3 | 15 | | 0.233757 |
| 5 7 | 2 1 | 56 | | 0.853318 |
| 5 7 | 3 1 | 57 | | -0.347684 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.018646 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.016989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9908 %
Double Excitation Contribution (+/-): 0.2274 % / 0.7819 %
||T1||/||T2|| : 9.9038
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 | | 0.928821 |
| 5 7 | 2 1 | 56 | | -0.230457 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.022527 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.025328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020092
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9206327945 25.0516926863
2 0.9249285094 25.1685850373
3 1.4139821905 38.4764126514
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.231104676587080
@@ 4 2 -197.226808961599914
@@ 4 3 -196.737755280559014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5195 %
Double Excitation Contribution : 2.4805 %
||T1||/||T2|| : 6.2701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.695268 |
| 7 6 | 1 1 | 30 | | -0.695268 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.041961 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.041961 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.041961 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.041961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197504
Printed all double excitations greater than 0.031499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2514 %
Double Excitation Contribution : 2.7486 %
||T1||/||T2|| : 5.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.695019 |
| 7 6 | 1 1 | 30 | | 0.695019 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.043938 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.050747 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043938 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.050747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7798 %
Double Excitation Contribution : 12.2202 %
||T1||/||T2|| : 2.6801
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 | | 0.660545 |
| 3 2 | 1 1 | 10 | | 0.660545 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.138683 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.120971 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.131160 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.131160 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.120971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187382
Printed all double excitations greater than 0.069915
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8976909290 24.4274127699
2 0.9209918873 25.0614640999
3 1.4059371015 38.2574946441
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.254046542081369
@@ 4 2 -197.230745583734603
@@ 4 3 -196.745800369539694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2853 %
Double Excitation Contribution (+/-): 0.1724 % / 0.5423 %
||T1||/||T2|| : 11.7863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.699701 |
| 7 6 | 1 1 | 30 | | 0.699701 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.019863 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.019863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1897 %
Double Excitation Contribution (+/-): 0.1787 % / 0.6316 %
||T1||/||T2|| : 11.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.701296 |
| 7 6 | 1 1 | 30 | | 0.701296 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024267 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.024267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0585 %
Double Excitation Contribution (+/-): 0.2960 % / 1.6455 %
||T1||/||T2|| : 7.1067
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 | | 0.695894 |
| 3 2 | 1 1 | 10 | | 0.695894 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.054417 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.054417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027868
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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 0.6481133474 17.6360613073
2 0.6876693321 18.7124344055
3 1.2011176575 32.6840740583
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.503624123659620
@@ 5 2 -197.464068138933555
@@ 5 3 -196.950619813594813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3598 %
Double Excitation Contribution : 2.6402 %
||T1||/||T2|| : 6.0726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.696756 |
| 3 7 | 1 1 | 90 | | 0.696756 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.042529 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.052943 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.042529 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.052943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1685 %
Double Excitation Contribution : 2.8315 %
||T1||/||T2|| : 5.8581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.695320 |
| 3 7 | 1 1 | 90 | | 0.695320 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035202 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.042094 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.051767 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.042094 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.035202 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.051767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3291 %
Double Excitation Contribution : 3.6709 %
||T1||/||T2|| : 5.1226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.963705 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.042852 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.057264 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.057264 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.046331 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.048948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038319
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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 0.6028741287 16.4050395471
2 0.6319253485 17.1955634502
3 1.1626349427 31.6369061222
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.548863342315570
@@ 5 2 -197.519812122541992
@@ 5 3 -196.989102528329084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3157 %
Double Excitation Contribution (+/-): 0.2102 % / 0.4741 %
||T1||/||T2|| : 12.0470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.699420 |
| 3 7 | 1 1 | 90 | | 0.699420 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021101 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.021101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2337 %
Double Excitation Contribution (+/-): 0.1872 % / 0.5790 %
||T1||/||T2|| : 11.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.702746 |
| 3 7 | 1 1 | 90 | | -0.702746 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.018980 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021390 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.018980 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9655 %
Double Excitation Contribution (+/-): 0.3039 % / 0.7307 %
||T1||/||T2|| : 9.7806
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 | 71 | | -0.204627 |
| 5 1 | 1 3 | 29 | | 0.952724 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.023891 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.028577 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.023891 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.028577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020343
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.5992574663 16.3066251568
2 0.7396653341 20.1273175918
3 1.3534396868 36.8289673227
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.552480004721900
@@ 6 2 -197.412072136988542
@@ 6 3 -196.798297784238969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2766 %
Double Excitation Contribution : 2.7234 %
||T1||/||T2|| : 5.9766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.973920 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.033570 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.037252 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.066687 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.048058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9613 %
Double Excitation Contribution : 3.0387 %
||T1||/||T2|| : 5.6488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.970852 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.035990 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.075689 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.036190 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.056726 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.036728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6993 %
Double Excitation Contribution : 8.3007 %
||T1||/||T2|| : 3.3237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.947866 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.093821 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.164890 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | 0.080533 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | 0.063255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191520
Printed all double excitations greater than 0.057622
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.5795914412 15.7714853923
2 0.7295950175 19.8532903379
3 1.3414776797 36.5034645500
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.572146029808323
@@ 6 2 -197.422142453582381
@@ 6 3 -196.810259791396447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1972 %
Double Excitation Contribution (+/-): 0.2148 % / 0.5880 %
||T1||/||T2|| : 11.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.989370 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019395 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.029857 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.018599 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.024881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1076 %
Double Excitation Contribution (+/-): 0.2221 % / 0.6703 %
||T1||/||T2|| : 10.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.988293 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.018945 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.033875 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.022510 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.029339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5801 %
Double Excitation Contribution (+/-): 0.4569 % / 1.9630 %
||T1||/||T2|| : 6.3501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.969011 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.050024 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.076486 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | -0.041008 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | -0.032543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031112
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.5992574663 16.3066251568
2 0.7396653341 20.1273175918
3 1.3534396868 36.8289673227
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.552480004721900
@@ 7 2 -197.412072136988570
@@ 7 3 -196.798297784238969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2766 %
Double Excitation Contribution : 2.7234 %
||T1||/||T2|| : 5.9766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.973920 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.033570 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.048058 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.066687 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.037252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9613 %
Double Excitation Contribution : 3.0387 %
||T1||/||T2|| : 5.6488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.970852 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.035990 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.056726 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.075689 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.036190 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.036728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6993 %
Double Excitation Contribution : 8.3007 %
||T1||/||T2|| : 3.3237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.947866 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.093821 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.164890 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | 0.063255 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | 0.080533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.191520
Printed all double excitations greater than 0.057622
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.5795914412 15.7714853923
2 0.7295950175 19.8532903379
3 1.3414776797 36.5034645500
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.572146029808351
@@ 7 2 -197.422142453582410
@@ 7 3 -196.810259791396447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1972 %
Double Excitation Contribution (+/-): 0.2148 % / 0.5880 %
||T1||/||T2|| : 11.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.989370 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.018599 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.024881 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.029857 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1076 %
Double Excitation Contribution (+/-): 0.2221 % / 0.6703 %
||T1||/||T2|| : 10.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.988293 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.022510 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.018945 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.029339 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.033875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5801 %
Double Excitation Contribution (+/-): 0.4569 % / 1.9630 %
||T1||/||T2|| : 6.3501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.969011 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.050024 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.076486 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | -0.032543 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | -0.041008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031112
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 0.6481137430 17.6360720718
2 0.6520003798 17.7418328393
3 1.5131521852 41.1749654795
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.503623728073734
@@ 8 2 -197.499737091264905
@@ 8 3 -196.638585285852344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3599 %
Double Excitation Contribution : 2.6401 %
||T1||/||T2|| : 6.0727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.696755 |
| 3 6 | 1 1 | 30 | | 0.696757 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.038644 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.046351 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.038644 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.046351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4742 %
Double Excitation Contribution : 2.5258 %
||T1||/||T2|| : 6.2122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.697045 |
| 3 6 | 1 1 | 30 | | 0.697040 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.036619 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.046024 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.036619 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.046024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0232 %
Double Excitation Contribution : 99.9768 %
||T1||/||T2|| : 0.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.003775 |
| 2 7 | 2 1 | 38 | | -0.008756 |
| 2 7 | 3 1 | 39 | | 0.003859 |
| 3 6 | 1 1 | 30 | | -0.003731 |
| 3 6 | 2 1 | 31 | | -0.008714 |
| 3 6 | 3 1 | 32 | | 0.003843 |
| 6 3 | 1 1 | 17 | | -0.003055 |
| 7 2 | 1 1 | 10 | | -0.003088 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.659328 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.662603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.003048
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.6319254662 17.1955666523
2 0.6540756474 17.7983037425
3 1.5033132783 40.9072352030
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.519812004866679
@@ 8 2 -197.497661823691942
@@ 8 3 -196.648424192773518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2337 %
Double Excitation Contribution (+/-): 0.1873 % / 0.5790 %
||T1||/||T2|| : 11.3799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702746 |
| 3 6 | 1 1 | 30 | | 0.702746 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.018623 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021746 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.018623 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1750 %
Double Excitation Contribution (+/-): 0.2020 % / 0.6230 %
||T1||/||T2|| : 10.9644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.703113 |
| 3 6 | 1 1 | 30 | | 0.703113 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.019450 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021851 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.019450 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0357 %
Double Excitation Contribution (+/-): 0.1104 % / 99.8539 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.004998 |
| 2 7 | 2 1 | 38 | | 0.005795 |
| 3 6 | 1 1 | 30 | | 0.004998 |
| 3 6 | 2 1 | 31 | | 0.005795 |
| 6 3 | 1 1 | 17 | | -0.010680 |
| 7 2 | 1 1 | 10 | | -0.010680 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.683428 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.683428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.003777
Printed all double excitations greater than 0.199964
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -198.1517374710465447
Iter. 1: Coupled cluster CC3 energy : -198.1614639854991822
Iter. 2: Coupled cluster CC3 energy : -198.1612870465025651
Iter. 3: Coupled cluster CC3 energy : -198.1613787900622015
Iter. 4: Coupled cluster CC3 energy : -198.1613979849617238
Iter. 5: Coupled cluster CC3 energy : -198.1613954517064826
Iter. 6: Coupled cluster CC3 energy : -198.1613954898047041
Iter. 7: Coupled cluster CC3 energy : -198.1613955439889878
Iter. 8: Coupled cluster CC3 energy : -198.1613955355506107
CC3 energy converged to within 0.10D-07 is -198.161395535551
Final 2-norm of the CC vector function: 1.98910254D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6343914069
Total RSTAR energy: -198.1517374710
Total CC3 energy: -198.1613955356
+--------------------------------------------+
! 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: 20587
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= 1.286410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9267747526 25.2188238681
2 1.0434783202 28.3944894871
3 1.2791470567 34.8073620204
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.234620782988344
@@ 1 2 -197.117917215301617
@@ 1 3 -196.882248478867780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3963 %
Double Excitation Contribution : 2.6037 %
||T1||/||T2|| : 6.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.695510 |
| 7 7 | 1 1 | 89 | | 0.695510 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.054257 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6316 %
Double Excitation Contribution : 3.3684 %
||T1||/||T2|| : 5.3561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.664137 |
| 7 7 | 1 1 | 89 | | 0.664137 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.053841 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.078579 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0426 %
Double Excitation Contribution : 20.9574 %
||T1||/||T2|| : 1.9421
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 | | 0.856408 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.113651 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.113651 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.253530 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.253530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.177812
Printed all double excitations greater than 0.091559
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= 1.279147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926763 25.218494
2 1.043458 28.393946
3 1.279241 34.809912
Converged root to diff. -0.000094 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.882154784088982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3963 %
Double Excitation Contribution : 2.6037 %
||T1||/||T2|| : 6.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.695510 |
| 7 7 | 1 1 | 89 | | 0.695510 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.054257 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6316 %
Double Excitation Contribution : 3.3684 %
||T1||/||T2|| : 5.3561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.664138 |
| 7 7 | 1 1 | 89 | | 0.664138 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.053840 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.078578 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3462 %
Double Excitation Contribution : 20.6538 %
||T1||/||T2|| : 1.9600
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 | | 0.858045 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.112499 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.112499 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | -0.251370 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.251370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.178153
Printed all double excitations greater than 0.090893
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= 1.043458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926535 25.212297
2 1.043071 28.383419
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= 1.043071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926534 25.212282
2 1.043071 28.383394
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.118324966108759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4201 %
Double Excitation Contribution : 2.5799 %
||T1||/||T2|| : 6.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.695595 |
| 7 7 | 1 1 | 89 | | 0.695595 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.053802 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6773 %
Double Excitation Contribution : 3.3227 %
||T1||/||T2|| : 5.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.664391 |
| 7 7 | 1 1 | 89 | | 0.664391 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.053266 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.077507 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036456
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926432 25.209509
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926432 25.209505
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.234963232470903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4304 %
Double Excitation Contribution : 2.5696 %
||T1||/||T2|| : 6.1577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.695631 |
| 7 7 | 1 1 | 89 | | 0.695631 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.053609 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.053609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032060
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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= 1.204981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8650780698 23.5399717292
2 0.9001997509 24.4956812871
3 1.2064692788 32.8296990827
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.296317465742163
@@ 1 2 -197.261195784661737
@@ 1 3 -196.954926256760956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3147 %
Double Excitation Contribution (+/-): 0.3451 % / 0.3402 %
||T1||/||T2|| : 12.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.687884 |
| 7 7 | 1 1 | 89 | | 0.687884 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.033904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.2025 % / 0.6495 %
||T1||/||T2|| : 10.7879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.699199 |
| 7 7 | 1 1 | 89 | | -0.699199 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.041647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7916 %
Double Excitation Contribution (+/-): 0.3422 % / 0.8663 %
||T1||/||T2|| : 9.0417
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 | | 0.920735 |
| 5 5 | 1 2 | 68 | | 0.273880 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.028543 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.028543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021986
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= 1.206469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865081 23.540058
2 0.900203 24.495768
3 1.206473 32.829806
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.954922326566646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3147 %
Double Excitation Contribution (+/-): 0.3451 % / 0.3402 %
||T1||/||T2|| : 12.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.687884 |
| 7 7 | 1 1 | 89 | | 0.687884 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.033904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.2025 % / 0.6495 %
||T1||/||T2|| : 10.7879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.699199 |
| 7 7 | 1 1 | 89 | | -0.699199 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.041647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7916 %
Double Excitation Contribution (+/-): 0.3422 % / 0.8663 %
||T1||/||T2|| : 9.0417
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 | | 0.920735 |
| 5 5 | 1 2 | 68 | | 0.273880 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | 0.028543 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | 0.028543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021986
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= 0.900203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864684 23.529237
2 0.899859 24.486418
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= 0.899859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864683 23.529220
2 0.899859 24.486401
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.261536836026522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3226 %
Double Excitation Contribution (+/-): 0.3396 % / 0.3378 %
||T1||/||T2|| : 12.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.687903 |
| 7 7 | 1 1 | 89 | | 0.687903 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.033442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.2004 % / 0.6414 %
||T1||/||T2|| : 10.8534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.699234 |
| 7 7 | 1 1 | 89 | | -0.699234 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.041137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864645 23.528185
Converged root to diff. 0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.296750626252447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3234 %
Double Excitation Contribution (+/-): 0.3391 % / 0.3375 %
||T1||/||T2|| : 12.1160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.687905 |
| 7 7 | 1 1 | 89 | | 0.687905 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.033409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016451
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.294615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5799554520 15.7813906289
2 1.2471990410 33.9380122900
3 1.2951144027 35.2418556082
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.581440083556998
@@ 2 2 -196.914196494587173
@@ 2 3 -196.866281132832654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9954 %
Double Excitation Contribution : 4.0046 %
||T1||/||T2|| : 4.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.976428 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058666 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.094245 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.043528 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.076599 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7327 %
Double Excitation Contribution : 4.2673 %
||T1||/||T2|| : 4.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.893378 |
| 5 6 | 3 1 | 54 | | -0.317525 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.060009 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.094489 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.042970 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.058637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9291 %
Double Excitation Contribution : 16.0709 %
||T1||/||T2|| : 2.2853
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 | | 0.903643 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.144132 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.143667 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.276970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.183226
Printed all double excitations greater than 0.080177
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= 1.295114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579957 15.781437
2 1.247199 33.938014
3 1.295112 35.241782
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.866283835233730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9954 %
Double Excitation Contribution : 4.0046 %
||T1||/||T2|| : 4.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.976428 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058666 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.094245 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.043528 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.076599 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7326 %
Double Excitation Contribution : 4.2674 %
||T1||/||T2|| : 4.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.893379 |
| 5 6 | 3 1 | 54 | | -0.317524 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.060009 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.094491 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.042968 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.058641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9291 %
Double Excitation Contribution : 16.0709 %
||T1||/||T2|| : 2.2853
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 | | 0.903645 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.144130 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.143668 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.276970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.183226
Printed all double excitations greater than 0.080177
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= 1.247199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579826 15.777856
2 1.247207 33.938216
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.914189025786953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0115 %
Double Excitation Contribution : 3.9885 %
||T1||/||T2|| : 4.9063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.976512 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058548 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.093952 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.043423 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.076308 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7740 %
Double Excitation Contribution : 4.2260 %
||T1||/||T2|| : 4.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.893607 |
| 5 6 | 3 1 | 54 | | -0.317514 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.059985 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.093301 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.042720 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.057514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041115
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578466 15.740861
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578463 15.740782
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.582932418086529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1897 %
Double Excitation Contribution : 3.8103 %
||T1||/||T2|| : 5.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.977437 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057237 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.090680 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | 0.042283 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.073030 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.042525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039040
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.277931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5593299429 15.2201419769
2 1.1923750890 32.4461766678
3 1.2650801267 34.4245813853
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.602065592632243
@@ 2 2 -196.969020446599274
@@ 2 3 -196.896315408802053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.3376 % / 0.8969 %
||T1||/||T2|| : 8.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.986947 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.044466 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032808 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.038579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.2240 % / 0.8326 %
||T1||/||T2|| : 9.6770
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 | | 0.288087 |
| 2 1 | 1 3 | 15 | | 0.228334 |
| 5 6 | 2 1 | 53 | | 0.849027 |
| 5 6 | 3 1 | 54 | | -0.350883 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.020882 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030481 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.036859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7988 %
Double Excitation Contribution (+/-): 62.1418 % / 34.0594 %
||T1||/||T2|| : 0.1987
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 | | 0.113506 |
| 2 1 | 1 3 | 15 | | -0.149902 |
| 5 6 | 2 1 | 53 | | -0.038998 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.425888 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.776643 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.232293 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.286521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.038981
Printed all double excitations greater than 0.196164
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= 1.265080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559295 15.219193
2 1.192376 32.446205
3 1.265762 34.443146
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= 1.265762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559299 15.219288
2 1.192377 32.446225
3 1.265727 34.442192
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.895668240239530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7669 %
Double Excitation Contribution (+/-): 0.3371 % / 0.8960 %
||T1||/||T2|| : 8.9496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.986956 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.044432 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032773 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.038543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9457 %
Double Excitation Contribution (+/-): 0.2238 % / 0.8306 %
||T1||/||T2|| : 9.6876
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 | | 0.287998 |
| 2 1 | 1 3 | 15 | | 0.228388 |
| 5 6 | 2 1 | 53 | | 0.849047 |
| 5 6 | 3 1 | 54 | | -0.350905 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.020875 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030339 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.036751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9811 %
Double Excitation Contribution (+/-): 61.8419 % / 34.1770 %
||T1||/||T2|| : 0.2036
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 | | 0.114980 |
| 2 1 | 1 3 | 15 | | -0.154867 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.426845 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.774744 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.232447 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.287018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.039905
Printed all double excitations greater than 0.195978
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= 1.192377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559088 15.213567
2 1.192375 32.446162
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.969020983195549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7748 %
Double Excitation Contribution (+/-): 0.3349 % / 0.8904 %
||T1||/||T2|| : 8.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.986999 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.044212 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.032558 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.038325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2218 % / 0.8165 %
||T1||/||T2|| : 9.7627
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 | | 0.287615 |
| 2 1 | 1 3 | 15 | | 0.228670 |
| 5 6 | 2 1 | 53 | | 0.849259 |
| 5 6 | 3 1 | 54 | | -0.350743 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.020845 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.029420 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.035864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020380
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557744 15.176985
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557740 15.176865
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.603655976373489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8286 %
Double Excitation Contribution (+/-): 0.3194 % / 0.8520 %
||T1||/||T2|| : 9.1851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.987298 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.042699 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.031098 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.036851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021647
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.294615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5799554520 15.7813906289
2 1.2471990410 33.9380122900
3 1.2951144027 35.2418556082
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.581440083556998
@@ 3 2 -196.914196494587173
@@ 3 3 -196.866281132832654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9954 %
Double Excitation Contribution : 4.0046 %
||T1||/||T2|| : 4.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.976428 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043637 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058666 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.076599 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.094245 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.043528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7327 %
Double Excitation Contribution : 4.2673 %
||T1||/||T2|| : 4.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.893378 |
| 5 7 | 3 1 | 57 | | -0.317525 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.060009 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.042970 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.094489 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.058637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9291 %
Double Excitation Contribution : 16.0709 %
||T1||/||T2|| : 2.2853
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 | | 0.903643 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.143667 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.144132 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.276970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.183226
Printed all double excitations greater than 0.080177
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= 1.295114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579957 15.781437
2 1.247199 33.938014
3 1.295112 35.241782
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.866283835233730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9954 %
Double Excitation Contribution : 4.0046 %
||T1||/||T2|| : 4.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.976428 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043637 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058666 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.076599 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.094245 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.043528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7326 %
Double Excitation Contribution : 4.2674 %
||T1||/||T2|| : 4.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.893379 |
| 5 7 | 3 1 | 57 | | -0.317524 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.060009 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.042968 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.094491 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.058641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9291 %
Double Excitation Contribution : 16.0709 %
||T1||/||T2|| : 2.2853
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 | | 0.903645 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.143668 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.144130 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.276970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.183226
Printed all double excitations greater than 0.080177
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= 1.247199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579826 15.777856
2 1.247207 33.938216
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.914189025786953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0115 %
Double Excitation Contribution : 3.9885 %
||T1||/||T2|| : 4.9063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.976512 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043543 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058548 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.076308 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.093952 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.043423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7740 %
Double Excitation Contribution : 4.2260 %
||T1||/||T2|| : 4.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.893607 |
| 5 7 | 3 1 | 57 | | -0.317514 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.059985 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.042720 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.093301 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.057514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041115
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578466 15.740861
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578463 15.740782
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.582932418086557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1897 %
Double Excitation Contribution : 3.8103 %
||T1||/||T2|| : 5.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.977437 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.042525 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057237 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.073030 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.090680 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | 0.042283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039040
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.277931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5593299429 15.2201419769
2 1.1923750890 32.4461766678
3 1.2650801267 34.4245813853
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.602065592632243
@@ 3 2 -196.969020446599274
@@ 3 3 -196.896315408802081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.3376 % / 0.8969 %
||T1||/||T2|| : 8.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.986947 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.038579 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.044466 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.2240 % / 0.8326 %
||T1||/||T2|| : 9.6770
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 | | 0.288087 |
| 3 1 | 1 3 | 15 | | 0.228334 |
| 5 7 | 2 1 | 56 | | 0.849027 |
| 5 7 | 3 1 | 57 | | -0.350883 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.020882 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.036859 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7988 %
Double Excitation Contribution (+/-): 62.1418 % / 34.0594 %
||T1||/||T2|| : 0.1987
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 | | 0.113506 |
| 3 1 | 1 3 | 15 | | -0.149902 |
| 5 7 | 2 1 | 56 | | -0.038998 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.232293 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.425888 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.776643 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.286521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.038981
Printed all double excitations greater than 0.196164
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= 1.265080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559295 15.219193
2 1.192376 32.446205
3 1.265762 34.443146
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= 1.265762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559299 15.219288
2 1.192377 32.446225
3 1.265727 34.442192
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.895668240239559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7669 %
Double Excitation Contribution (+/-): 0.3371 % / 0.8960 %
||T1||/||T2|| : 8.9496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.986956 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.038543 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.044432 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9457 %
Double Excitation Contribution (+/-): 0.2238 % / 0.8306 %
||T1||/||T2|| : 9.6876
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 | | 0.287998 |
| 3 1 | 1 3 | 15 | | 0.228388 |
| 5 7 | 2 1 | 56 | | 0.849047 |
| 5 7 | 3 1 | 57 | | -0.350905 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.020875 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.036751 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9811 %
Double Excitation Contribution (+/-): 61.8419 % / 34.1770 %
||T1||/||T2|| : 0.2036
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 | | 0.114980 |
| 3 1 | 1 3 | 15 | | -0.154867 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.232447 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.426845 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.774744 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.287018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.039905
Printed all double excitations greater than 0.195978
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= 1.192377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559088 15.213567
2 1.192375 32.446162
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.969020983195577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7748 %
Double Excitation Contribution (+/-): 0.3349 % / 0.8904 %
||T1||/||T2|| : 8.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.986999 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.038325 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.044212 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.032558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2218 % / 0.8165 %
||T1||/||T2|| : 9.7627
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 | | 0.287615 |
| 3 1 | 1 3 | 15 | | 0.228670 |
| 5 7 | 2 1 | 56 | | 0.849259 |
| 5 7 | 3 1 | 57 | | -0.350743 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.020845 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.035864 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020380
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557744 15.176985
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557740 15.176865
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.603655976373517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8286 %
Double Excitation Contribution (+/-): 0.3194 % / 0.8520 %
||T1||/||T2|| : 9.1851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.987298 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.036851 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.042699 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.031098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021647
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 1.413982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9230135274 25.1164757245
2 0.9269207598 25.2227969267
3 1.2609623141 34.3125300033
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.238382008172294
@@ 4 2 -197.234474775763800
@@ 4 3 -196.900433221449759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0078 %
Double Excitation Contribution : 2.9922 %
||T1||/||T2|| : 5.6939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693417 |
| 7 6 | 1 1 | 30 | | -0.693417 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048906 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048906 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.048906 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.048906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6858 %
Double Excitation Contribution : 3.3142 %
||T1||/||T2|| : 5.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.692968 |
| 7 6 | 1 1 | 30 | | 0.692968 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050865 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.057806 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050865 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.057806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8194 %
Double Excitation Contribution : 99.1806 %
||T1||/||T2|| : 0.0909
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 | | -0.063865 |
| 3 2 | 1 1 | 10 | | -0.063865 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.868310 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.315341 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.315341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.018104
Printed all double excitations greater than 0.199179
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= 1.260962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922817 25.111129
2 0.926748 25.218090
3 1.269372 34.541366
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= 1.269372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922829 25.111464
2 0.926759 25.218392
3 1.268930 34.529342
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= 1.268930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922829 25.111446
2 0.926758 25.218376
3 1.268953 34.529975
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.892442256162667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0290 %
Double Excitation Contribution : 2.9710 %
||T1||/||T2|| : 5.7147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693493 |
| 7 6 | 1 1 | 30 | | -0.693493 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048591 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048591 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.048591 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.048591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7097 %
Double Excitation Contribution : 3.2903 %
||T1||/||T2|| : 5.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693053 |
| 7 6 | 1 1 | 30 | | 0.693053 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.050555 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.057483 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.050555 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.057483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9234 %
Double Excitation Contribution : 99.0766 %
||T1||/||T2|| : 0.0965
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 | | -0.067795 |
| 3 2 | 1 1 | 10 | | -0.067795 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.866676 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.316948 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.316948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.019219
Printed all double excitations greater than 0.199074
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922461 25.101440
2 0.926434 25.209559
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922461 25.101430
2 0.926434 25.209549
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.234961617998380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0692 %
Double Excitation Contribution : 2.9308 %
||T1||/||T2|| : 5.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693636 |
| 7 6 | 1 1 | 30 | | -0.693636 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.047995 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.047995 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.047995 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.047995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7554 %
Double Excitation Contribution : 3.2446 %
||T1||/||T2|| : 5.4608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693217 |
| 7 6 | 1 1 | 30 | | 0.693217 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049965 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.056865 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.049965 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.056865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036026
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922456 25.101302
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.238939642137467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0692 %
Double Excitation Contribution : 2.9308 %
||T1||/||T2|| : 5.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.693636 |
| 7 6 | 1 1 | 30 | | -0.693636 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.047995 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.047995 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.047995 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.047995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034239
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 1.405937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9004696792 24.5030264104
2 0.9234830536 25.1292521831
3 1.2125606573 32.9954539245
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.260925856339952
@@ 4 2 -197.237912481944221
@@ 4 3 -196.948834878220509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1403 %
Double Excitation Contribution (+/-): 0.2040 % / 0.6557 %
||T1||/||T2|| : 10.7390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.699174 |
| 7 6 | 1 1 | 30 | | 0.699174 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018710 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023334 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018710 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0191 %
Double Excitation Contribution (+/-): 0.2132 % / 0.7677 %
||T1||/||T2|| : 10.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.700685 |
| 7 6 | 1 1 | 30 | | 0.700685 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.027932 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.027932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3026 %
Double Excitation Contribution (+/-): 0.2754 % / 99.4220 %
||T1||/||T2|| : 0.0551
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 | | 0.038454 |
| 3 2 | 1 1 | 10 | | -0.038454 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.879985 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.306762 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.306762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.011002
Printed all double excitations greater than 0.199697
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= 1.212561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900205 24.495822
2 0.923244 25.122758
3 1.223763 33.300274
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= 1.223763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900224 24.496332
2 0.923262 25.123227
3 1.223150 33.283598
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= 1.223150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900222 24.496296
2 0.923260 25.123191
3 1.223183 33.284509
Converged root to diff. -0.000033 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.938212294415735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1474 %
Double Excitation Contribution (+/-): 0.2026 % / 0.6500 %
||T1||/||T2|| : 10.7836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.699199 |
| 7 6 | 1 1 | 30 | | 0.699199 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018537 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.023143 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018537 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.023143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0276 %
Double Excitation Contribution (+/-): 0.2116 % / 0.7608 %
||T1||/||T2|| : 10.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.700714 |
| 7 6 | 1 1 | 30 | | 0.700714 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.027735 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.027735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3372 %
Double Excitation Contribution (+/-): 0.2831 % / 99.3798 %
||T1||/||T2|| : 0.0582
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 | | 0.040685 |
| 3 2 | 1 1 | 10 | | -0.040685 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.879203 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.308458 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.308458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.011613
Printed all double excitations greater than 0.199663
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.923260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899883 24.487054
2 0.922956 25.114905
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899882 24.487039
2 0.922955 25.114890
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.238440280938221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1575 %
Double Excitation Contribution (+/-): 0.2006 % / 0.6419 %
||T1||/||T2|| : 10.8488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.699232 |
| 7 6 | 1 1 | 30 | | 0.699232 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.022874 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.022874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0399 %
Double Excitation Contribution (+/-): 0.2093 % / 0.7508 %
||T1||/||T2|| : 10.1565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.700756 |
| 7 6 | 1 1 | 30 | | 0.700756 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.027446 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.027446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019597
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.899882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899861 24.486451
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.261534984344308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.2004 % / 0.6414 %
||T1||/||T2|| : 10.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.699235 |
| 7 6 | 1 1 | 30 | | 0.699235 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.022860 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.022860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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= 1.201118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6507131415 17.7068053025
2 0.6900386083 18.7769056893
3 1.2024395538 32.7200446884
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.510682394099291
@@ 5 2 -197.471356927282528
@@ 5 3 -196.958955981724642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7823 %
Double Excitation Contribution : 3.2177 %
||T1||/||T2|| : 5.4843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.694667 |
| 3 7 | 1 1 | 90 | | 0.694667 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.039335 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046971 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.060815 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046971 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.039335 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.060815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5085 %
Double Excitation Contribution : 3.4915 %
||T1||/||T2|| : 5.2574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.692988 |
| 3 7 | 1 1 | 90 | | 0.692988 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.042330 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.046897 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.060035 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046897 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.042330 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.060035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3440 %
Double Excitation Contribution : 5.6560 %
||T1||/||T2|| : 4.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.953241 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.047577 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.071169 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.071169 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.049564 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.056003 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.079451 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.079451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047565
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= 1.202440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650716 17.706877
2 0.690042 18.776991
3 1.202442 32.720115
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.958953415578833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7823 %
Double Excitation Contribution : 3.2177 %
||T1||/||T2|| : 5.4843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.694667 |
| 3 7 | 1 1 | 90 | | 0.694667 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.039335 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046971 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.060815 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046971 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.039335 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.060815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5085 %
Double Excitation Contribution : 3.4915 %
||T1||/||T2|| : 5.2574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.692988 |
| 3 7 | 1 1 | 90 | | 0.692988 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.042330 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.046897 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.060035 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046897 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.042330 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.060035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3440 %
Double Excitation Contribution : 5.6560 %
||T1||/||T2|| : 4.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.953241 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.047577 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.071169 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.071169 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.049564 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.056003 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.079451 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.079451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047565
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= 0.690042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650007 17.687586
2 0.689203 18.754168
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= 0.689203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650006 17.687553
2 0.689202 18.754129
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.472193938717481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8580 %
Double Excitation Contribution : 3.1420 %
||T1||/||T2|| : 5.5522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.694940 |
| 3 7 | 1 1 | 90 | | 0.694940 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.038233 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046419 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.059728 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046419 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.038233 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.059728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5975 %
Double Excitation Contribution : 3.4025 %
||T1||/||T2|| : 5.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.693308 |
| 3 7 | 1 1 | 90 | | 0.693308 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.041218 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.046280 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.058860 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046280 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.041218 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.058860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036892
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649965 17.686459
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.511430121864151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8628 %
Double Excitation Contribution : 3.1372 %
||T1||/||T2|| : 5.5566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.694957 |
| 3 7 | 1 1 | 90 | | 0.694957 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.038172 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.046382 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.059666 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.046382 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.038172 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.059666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035424
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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= 1.162635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6065937783 16.5062563618
2 0.6350463715 17.2804908069
3 1.1649176966 31.6990230139
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.554801757208224
@@ 5 2 -197.526349164017233
@@ 5 3 -196.996477838998658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.2578 % / 0.5818 %
||T1||/||T2|| : 10.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.698891 |
| 3 7 | 1 1 | 90 | | 0.698891 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019425 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024906 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019425 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0590 %
Double Excitation Contribution (+/-): 0.2296 % / 0.7114 %
||T1||/||T2|| : 10.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.702108 |
| 3 7 | 1 1 | 90 | | -0.702108 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022435 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025370 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022435 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5949 %
Double Excitation Contribution (+/-): 0.4131 % / 0.9920 %
||T1||/||T2|| : 8.3766
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 | 71 | | -0.203181 |
| 5 1 | 1 3 | 29 | | 0.951252 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.029950 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.035142 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.029950 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.035142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023708
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= 1.164918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606601 16.506443
2 0.635053 17.280676
3 1.164922 31.699140
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.996473529367933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.2578 % / 0.5818 %
||T1||/||T2|| : 10.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.698891 |
| 3 7 | 1 1 | 90 | | 0.698891 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019425 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024906 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019425 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0590 %
Double Excitation Contribution (+/-): 0.2296 % / 0.7114 %
||T1||/||T2|| : 10.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.702108 |
| 3 7 | 1 1 | 90 | | -0.702108 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022435 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025370 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022435 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.025370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5947 %
Double Excitation Contribution (+/-): 0.4132 % / 0.9921 %
||T1||/||T2|| : 8.3760
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 | 71 | | -0.203182 |
| 5 1 | 1 3 | 29 | | 0.951249 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.029954 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.035146 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.029954 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.035146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023709
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= 0.635053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605743 16.483104
2 0.634263 17.259171
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= 0.634263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605741 16.483058
2 0.634261 17.259125
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.527134348474704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1816 %
Double Excitation Contribution (+/-): 0.2511 % / 0.5672 %
||T1||/||T2|| : 11.0087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.698964 |
| 3 7 | 1 1 | 90 | | 0.698964 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.018909 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024362 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.018909 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0827 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6935 %
||T1||/||T2|| : 10.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.702193 |
| 3 7 | 1 1 | 90 | | -0.702193 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.021919 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024801 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.021919 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.024801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019155
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605707 16.482139
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.555688067483686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1826 %
Double Excitation Contribution (+/-): 0.2509 % / 0.5666 %
||T1||/||T2|| : 11.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.698968 |
| 3 7 | 1 1 | 90 | | 0.698968 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.018889 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.024340 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.018889 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.024340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018082
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.353440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6018930132 16.3783420354
2 0.7424071434 20.2019260194
3 1.2946670099 35.2296814301
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.559502522354592
@@ 6 2 -197.418988392145621
@@ 6 3 -196.866728525660051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6211 %
Double Excitation Contribution : 3.3789 %
||T1||/||T2|| : 5.3475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.971001 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.038627 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.041680 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079314 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.059205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1030 %
Double Excitation Contribution : 3.8970 %
||T1||/||T2|| : 4.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.966998 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040938 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.089838 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.041543 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.069846 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8885 %
Double Excitation Contribution : 90.1115 %
||T1||/||T2|| : 0.3313
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 | 46 | | -0.073878 |
| 5 2 | 1 1 | 22 | | -0.301129 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.653856 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.617695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.062892
Printed all double excitations greater than 0.189854
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= 1.294667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601777 16.375174
2 0.742291 20.198777
3 1.298128 35.323871
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= 1.298128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601785 16.375391
2 0.742300 20.199000
3 1.297933 35.318564
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= 1.297933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601784 16.375379
2 0.742299 20.198987
3 1.297944 35.318853
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.863451546519599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6327 %
Double Excitation Contribution : 3.3673 %
||T1||/||T2|| : 5.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.971051 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.038537 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.041598 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.079077 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.058979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution : 3.8803 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.967072 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040846 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.089568 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.041448 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.069577 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6439 %
Double Excitation Contribution : 88.3561 %
||T1||/||T2|| : 0.3630
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 | 46 | | -0.076611 |
| 5 2 | 1 1 | 22 | | -0.327740 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.654833 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.599540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.068246
Printed all double excitations greater than 0.187996
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= 0.742299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600931 16.352167
2 0.741441 20.175628
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= 0.741441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600930 16.352131
2 0.741439 20.175588
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.419956289362062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7249 %
Double Excitation Contribution : 3.2751 %
||T1||/||T2|| : 5.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.971445 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.037838 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.040992 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.077141 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.057163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2494 %
Double Excitation Contribution : 3.7506 %
||T1||/||T2|| : 5.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.967643 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040149 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.087417 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.040725 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.067471 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038733
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600767 16.347711
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600767 16.347704
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.560628438878922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7440 %
Double Excitation Contribution : 3.2560 %
||T1||/||T2|| : 5.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.971535 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | -0.037689 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.040861 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.076744 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.056794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036089
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.341478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5827965113 15.8586997856
2 0.7331376203 19.9496894641
3 1.2759853643 34.7213279953
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.578599024237491
@@ 6 2 -197.428257915273178
@@ 6 3 -196.885410171212015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9974 %
Double Excitation Contribution (+/-): 0.2676 % / 0.7350 %
||T1||/||T2|| : 9.9370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.988466 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022111 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.035778 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023409 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8457 %
Double Excitation Contribution (+/-): 0.2888 % / 0.8655 %
||T1||/||T2|| : 9.2537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.987161 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021851 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.040733 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028462 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.035920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0051 %
Double Excitation Contribution (+/-): 8.7524 % / 89.2425 %
||T1||/||T2|| : 0.1430
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 | 46 | | 0.060360 |
| 5 2 | 1 1 | 22 | | -0.125452 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.318075 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.372206 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.287546 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.769570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.028320
Printed all double excitations greater than 0.197985
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= 1.275985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582660 15.854978
2 0.732994 19.945788
3 1.280270 34.837919
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= 1.280270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582674 15.855370
2 0.733011 19.946235
3 1.279995 34.830430
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= 1.279995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582673 15.855344
2 0.733010 19.946206
3 1.280012 34.830902
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.881383412840762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0014 %
Double Excitation Contribution (+/-): 0.2665 % / 0.7320 %
||T1||/||T2|| : 9.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.988483 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022057 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.035652 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023292 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.030309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8515 %
Double Excitation Contribution (+/-): 0.2873 % / 0.8612 %
||T1||/||T2|| : 9.2773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.987186 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021792 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.040582 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028319 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.035772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5971 %
Double Excitation Contribution (+/-): 8.8008 % / 88.6021 %
||T1||/||T2|| : 0.1633
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 | 46 | | 0.062481 |
| 5 2 | 1 1 | 22 | | -0.146384 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.305768 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.381179 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.288247 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.765933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.032231
Printed all double excitations greater than 0.197386
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= 0.733010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581774 15.830870
2 0.732065 19.920503
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= 0.732065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581772 15.830809
2 0.732062 19.920432
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.429333105709219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0291 %
Double Excitation Contribution (+/-): 0.2592 % / 0.7117 %
||T1||/||T2|| : 10.0992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.988598 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021690 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.034756 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.022486 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.029446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8910 %
Double Excitation Contribution (+/-): 0.2771 % / 0.8319 %
||T1||/||T2|| : 9.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.987345 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | (-) 11631 | 0.021395 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.039535 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.027339 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.034755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021062
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581585 15.825739
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581585 15.825727
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.579810738616004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0353 %
Double Excitation Contribution (+/-): 0.2576 % / 0.7071 %
||T1||/||T2|| : 10.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.988627 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021605 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.034558 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.022311 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019644
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.353440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6018930132 16.3783420354
2 0.7424071434 20.2019260194
3 1.2946670099 35.2296814301
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.559502522354592
@@ 7 2 -197.418988392145621
@@ 7 3 -196.866728525660079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6211 %
Double Excitation Contribution : 3.3789 %
||T1||/||T2|| : 5.3475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.971001 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.038627 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.059205 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079314 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.041680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1030 %
Double Excitation Contribution : 3.8970 %
||T1||/||T2|| : 4.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.966998 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040938 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.069846 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.089838 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.041543 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8885 %
Double Excitation Contribution : 90.1115 %
||T1||/||T2|| : 0.3313
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 | 46 | | -0.073878 |
| 5 3 | 1 1 | 25 | | -0.301129 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.653856 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.617695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.062892
Printed all double excitations greater than 0.189854
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= 1.294667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601777 16.375174
2 0.742291 20.198777
3 1.298128 35.323871
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= 1.298128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601785 16.375391
2 0.742300 20.199000
3 1.297933 35.318564
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= 1.297933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601784 16.375379
2 0.742299 20.198987
3 1.297944 35.318853
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.863451546519599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6327 %
Double Excitation Contribution : 3.3673 %
||T1||/||T2|| : 5.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.971051 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.038537 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.058979 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.079077 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.041598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1197 %
Double Excitation Contribution : 3.8803 %
||T1||/||T2|| : 4.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.967072 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040846 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.069577 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.089568 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.041448 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196081
Printed all double excitations greater than 0.039397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6439 %
Double Excitation Contribution : 88.3561 %
||T1||/||T2|| : 0.3630
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 | 46 | | -0.076611 |
| 5 3 | 1 1 | 25 | | -0.327740 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.654833 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.599540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.068246
Printed all double excitations greater than 0.187996
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= 0.742299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600931 16.352167
2 0.741441 20.175628
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= 0.741441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600930 16.352131
2 0.741439 20.175588
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.419956289362091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7249 %
Double Excitation Contribution : 3.2751 %
||T1||/||T2|| : 5.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.971445 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.037838 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.057163 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.077141 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.040992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196698
Printed all double excitations greater than 0.036195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2494 %
Double Excitation Contribution : 3.7506 %
||T1||/||T2|| : 5.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.967643 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040149 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.067471 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.087417 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.040725 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038733
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600767 16.347711
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600767 16.347704
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.560628438878950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7440 %
Double Excitation Contribution : 3.2560 %
||T1||/||T2|| : 5.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.971535 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | -0.037689 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.056794 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.076744 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.040861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036089
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.341478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5827965113 15.8586997856
2 0.7331376203 19.9496894641
3 1.2759853643 34.7213279953
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.578599024237519
@@ 7 2 -197.428257915273207
@@ 7 3 -196.885410171212015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9974 %
Double Excitation Contribution (+/-): 0.2676 % / 0.7350 %
||T1||/||T2|| : 9.9370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.988466 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023409 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030434 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.035778 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8457 %
Double Excitation Contribution (+/-): 0.2888 % / 0.8655 %
||T1||/||T2|| : 9.2537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.987161 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028462 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021851 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.035920 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.040733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0051 %
Double Excitation Contribution (+/-): 8.7524 % / 89.2425 %
||T1||/||T2|| : 0.1430
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 | 46 | | 0.060360 |
| 5 3 | 1 1 | 25 | | -0.125452 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.287546 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.318075 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.372206 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.769570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.028320
Printed all double excitations greater than 0.197985
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= 1.275985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582660 15.854978
2 0.732994 19.945788
3 1.280270 34.837919
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= 1.280270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582674 15.855370
2 0.733011 19.946235
3 1.279995 34.830430
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= 1.279995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582673 15.855344
2 0.733010 19.946206
3 1.280012 34.830902
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.881383412840762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0014 %
Double Excitation Contribution (+/-): 0.2665 % / 0.7320 %
||T1||/||T2|| : 9.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.988483 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023292 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.030309 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.035652 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8515 %
Double Excitation Contribution (+/-): 0.2873 % / 0.8612 %
||T1||/||T2|| : 9.2773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.987186 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028319 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021792 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.035772 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.040582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5971 %
Double Excitation Contribution (+/-): 8.8008 % / 88.6021 %
||T1||/||T2|| : 0.1633
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 | 46 | | 0.062481 |
| 5 3 | 1 1 | 25 | | -0.146384 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.288247 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.305768 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.381179 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.765933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.032231
Printed all double excitations greater than 0.197386
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= 0.733010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581774 15.830870
2 0.732065 19.920503
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= 0.732065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581772 15.830809
2 0.732062 19.920432
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.429333105709219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0291 %
Double Excitation Contribution (+/-): 0.2592 % / 0.7117 %
||T1||/||T2|| : 10.0992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.988598 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.022486 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.029446 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.034756 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8910 %
Double Excitation Contribution (+/-): 0.2771 % / 0.8319 %
||T1||/||T2|| : 9.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.987345 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.027339 |
| 7 5 1 5 | 2 13 3 2 | 16 80 | (-) 14840 | 0.021395 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.034755 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.039535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021062
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581585 15.825739
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581585 15.825727
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.579810738616004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0353 %
Double Excitation Contribution (+/-): 0.2576 % / 0.7071 %
||T1||/||T2|| : 10.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.988627 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.022311 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.029256 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.034558 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019644
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 1.513152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6513151559 17.7231869492
2 0.6553799229 17.8337948851
3 1.2315065262 33.5109972406
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.510080379643085
@@ 8 2 -197.506015612664896
@@ 8 3 -196.929889009384397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7223 %
Double Excitation Contribution : 3.2777 %
||T1||/||T2|| : 5.4323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694451 |
| 3 6 | 1 1 | 30 | | 0.694450 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.046885 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.055015 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.046884 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.055016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8554 %
Double Excitation Contribution : 3.1446 %
||T1||/||T2|| : 5.5498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.694805 |
| 3 6 | 1 1 | 30 | | 0.694806 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.044706 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.054853 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.044706 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.054853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.007590 |
| 2 7 | 2 1 | 38 | | -0.004157 |
| 3 6 | 1 1 | 30 | | 0.007588 |
| 3 6 | 2 1 | 31 | | 0.004153 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.693950 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.693951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.002648
Printed all double excitations greater than 0.199982
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= 1.231507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650765 17.708217
2 0.654811 17.818327
3 1.254995 34.150155
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= 1.254995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650804 17.709269
2 0.654851 17.819415
3 1.253210 34.101570
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= 1.253210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650800 17.709168
2 0.654848 17.819310
3 1.253346 34.105278
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= 1.253346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650800 17.709176
2 0.654848 17.819318
3 1.253336 34.104995
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.908059981216695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7730 %
Double Excitation Contribution : 3.2270 %
||T1||/||T2|| : 5.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694633 |
| 3 6 | 1 1 | 30 | | 0.694633 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.046141 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.054259 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.046141 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.054259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9045 %
Double Excitation Contribution : 3.0955 %
||T1||/||T2|| : 5.5951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.694982 |
| 3 6 | 1 1 | 30 | | 0.694982 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043971 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.054091 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043971 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.054091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.007811 |
| 2 7 | 2 1 | 38 | | -0.004378 |
| 3 6 | 1 1 | 30 | | 0.007811 |
| 3 6 | 2 1 | 31 | | 0.004378 |
| 6 3 | 1 1 | 17 | | 0.002779 |
| 7 2 | 1 1 | 10 | | -0.002779 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.693239 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.693240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.002747
Printed all double excitations greater than 0.199981
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= 0.654848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649968 17.686540
2 0.653986 17.795865
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= 0.653986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649967 17.686507
2 0.653985 17.795830
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.507410781945481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8625 %
Double Excitation Contribution : 3.1375 %
||T1||/||T2|| : 5.5563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694956 |
| 3 6 | 1 1 | 30 | | 0.694956 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.044869 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052955 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.044869 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.052955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution : 3.0089 %
||T1||/||T2|| : 5.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.695294 |
| 3 6 | 1 1 | 30 | | 0.695294 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.042713 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052775 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042713 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.052775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034692
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649962 17.686355
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.511433938348461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8625 %
Double Excitation Contribution : 3.1375 %
||T1||/||T2|| : 5.5563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694956 |
| 3 6 | 1 1 | 30 | | 0.694956 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.044869 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052955 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.044869 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.052955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035426
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 1.503313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6357573256 17.2998368513
2 0.6576371150 17.8952162065
3 1.2438265182 33.8462412776
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.525638209948482
@@ 8 2 -197.503758420568147
@@ 8 3 -196.917569017337343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0389 %
Double Excitation Contribution (+/-): 0.2345 % / 0.7266 %
||T1||/||T2|| : 10.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702037 |
| 3 6 | 1 1 | 30 | | 0.702037 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.022719 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026021 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022719 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.026021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9609 %
Double Excitation Contribution (+/-): 0.2558 % / 0.7834 %
||T1||/||T2|| : 9.7588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.702338 |
| 3 6 | 1 1 | 30 | | 0.702338 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023773 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.026215 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023773 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.026215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution (+/-): 0.0673 % / 99.9224 %
||T1||/||T2|| : 0.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.004907 |
| 2 7 | 2 1 | 38 | | 0.003176 |
| 3 6 | 1 1 | 30 | | 0.004907 |
| 3 6 | 2 1 | 31 | | 0.003176 |
| 6 3 | 1 1 | 17 | | -0.003758 |
| 7 2 | 1 1 | 10 | | -0.003758 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.692841 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.692841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.002030
Printed all double excitations greater than 0.199990
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= 1.243827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635198 17.284605
2 0.657102 17.880652
3 1.262471 34.353596
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= 1.262471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635233 17.285558
2 0.657135 17.881555
3 1.261239 34.320070
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= 1.261239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635229 17.285452
2 0.657131 17.881447
3 1.261321 34.322297
Converged root to diff. -0.000082 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.900074279323519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0537 %
Double Excitation Contribution (+/-): 0.2309 % / 0.7154 %
||T1||/||T2|| : 10.2309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702089 |
| 3 6 | 1 1 | 30 | | 0.702089 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.022375 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025673 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022375 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9772 %
Double Excitation Contribution (+/-): 0.2516 % / 0.7712 %
||T1||/||T2|| : 9.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.702396 |
| 3 6 | 1 1 | 30 | | 0.702396 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023415 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025850 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023415 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0110 %
Double Excitation Contribution (+/-): 0.0703 % / 99.9187 %
||T1||/||T2|| : 0.0105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.004998 |
| 2 7 | 2 1 | 38 | | 0.003301 |
| 3 6 | 1 1 | 30 | | 0.004998 |
| 3 6 | 2 1 | 31 | | 0.003301 |
| 6 3 | 1 1 | 17 | | -0.003968 |
| 7 2 | 1 1 | 10 | | -0.003968 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.692200 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.692200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.002097
Printed all double excitations greater than 0.199989
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= 0.657131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634290 17.259900
2 0.656235 17.857063
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= 0.656235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634288 17.259847
2 0.656233 17.857009
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.505162525417717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0818 %
Double Excitation Contribution (+/-): 0.2240 % / 0.6942 %
||T1||/||T2|| : 10.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702190 |
| 3 6 | 1 1 | 30 | | 0.702190 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021739 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025021 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021739 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0082 %
Double Excitation Contribution (+/-): 0.2438 % / 0.7480 %
||T1||/||T2|| : 9.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.702507 |
| 3 6 | 1 1 | 30 | | 0.702507 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.022747 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025176 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.022747 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019918
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634264 17.259202
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.527131527328834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0827 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6936 %
||T1||/||T2|| : 10.3928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.702193 |
| 3 6 | 1 1 | 30 | | 0.702193 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021721 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025003 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021721 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019156
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.6343914069
Total MP2 energy: -198.1459533391
Total CC2 energy: -198.1477469349
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9255529 | 25.18557 | 203135.371 | 98.06 |
| ^1Ag | 2 | 1.0358961 | 28.18817 | 227352.921 | 97.35 |
| ^1Ag | 3 | 1.2841071 | 34.94233 | 281828.934 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8622736 | 23.46366 | 189247.180 | 99.41 |
| ^3Ag | 2 | 0.8976494 | 24.42628 | 197011.269 | 99.29 |
| ^3Ag | 3 | 1.2049180 | 32.78749 | 264448.942 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5694670 | 15.49598 | 124983.548 | 96.91 |
| ^1B3u | 2 | 1.2482935 | 33.96779 | 273968.757 | 97.79 |
| ^1B3u | 3 | 1.2952060 | 35.24435 | 284264.852 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5486927 | 14.93069 | 120424.135 | 98.97 |
| ^3B3u | 2 | 1.1935494 | 32.47813 | 261953.803 | 99.37 |
| ^3B3u | 3 | 1.2787371 | 34.79621 | 280650.354 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5694670 | 15.49598 | 124983.548 | 96.91 |
| ^1B2u | 2 | 1.2482935 | 33.96779 | 273968.757 | 97.79 |
| ^1B2u | 3 | 1.2952060 | 35.24435 | 284264.852 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5486927 | 14.93069 | 120424.135 | 98.97 |
| ^3B2u | 2 | 1.1935494 | 32.47813 | 261953.803 | 99.37 |
| ^3B2u | 3 | 1.2787371 | 34.79621 | 280650.354 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9206822 | 25.05304 | 202066.380 | 97.79 |
| ^1B1g | 2 | 0.9255528 | 25.18557 | 203135.362 | 97.62 |
| ^1B1g | 3 | 1.4203819 | 38.65056 | 311737.799 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8976502 | 24.42630 | 197011.447 | 99.29 |
| ^3B1g | 2 | 0.9215195 | 25.07582 | 202250.147 | 99.22 |
| ^3B1g | 3 | 1.4068327 | 38.28186 | 308764.076 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6472316 | 17.61207 | 142050.908 | 97.62 |
| ^1B1u | 2 | 0.6850369 | 18.64080 | 150348.218 | 97.36 |
| ^1B1u | 3 | 1.1935385 | 32.47783 | 261951.414 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6024830 | 16.39440 | 132229.742 | 99.30 |
| ^3B1u | 2 | 0.6306959 | 17.16211 | 138421.755 | 99.23 |
| ^3B1u | 3 | 1.1579696 | 31.50995 | 254144.939 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5977920 | 16.26675 | 131200.182 | 97.52 |
| ^1B2g | 2 | 0.7373702 | 20.06486 | 161834.045 | 97.16 |
| ^1B2g | 3 | 1.3483641 | 36.69085 | 295931.715 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5779417 | 15.72659 | 126843.543 | 99.19 |
| ^3B2g | 2 | 0.7274586 | 19.79515 | 159658.697 | 99.08 |
| ^3B2g | 3 | 1.3365188 | 36.36853 | 293331.977 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5977920 | 16.26675 | 131200.182 | 97.52 |
| ^1B3g | 2 | 0.7373702 | 20.06486 | 161834.045 | 97.16 |
| ^1B3g | 3 | 1.3483641 | 36.69085 | 295931.715 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5779417 | 15.72659 | 126843.543 | 99.19 |
| ^3B3g | 2 | 0.7274586 | 19.79515 | 159658.697 | 99.08 |
| ^3B3g | 3 | 1.3365188 | 36.36853 | 293331.977 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6472315 | 17.61207 | 142050.902 | 97.62 |
| ^1Au | 2 | 0.6509725 | 17.71386 | 142871.955 | 97.68 |
| ^1Au | 3 | 1.6991774 | 46.23697 | 372926.324 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6306960 | 17.16211 | 138421.760 | 99.23 |
| ^3Au | 2 | 0.6529447 | 17.76753 | 143304.790 | 99.17 |
| ^3Au | 3 | 1.6846934 | 45.84284 | 369747.464 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.2221940735
2 ^1Ag -197.1118507946
3 ^1Ag -196.8636398171
1 ^3Ag -197.2854733283
2 ^3Ag -197.2500975366
3 ^3Ag -196.9428288882
1 ^1B3u -197.5782799839
2 ^1B3u -196.8994534173
3 ^1B3u -196.8525409566
1 ^3B3u -197.5990541968
2 ^3B3u -196.9541975771
3 ^3B3u -196.8690098211
1 ^1B2u -197.5782799839
2 ^1B2u -196.8994534173
3 ^1B2u -196.8525409566
1 ^3B2u -197.5990541968
2 ^3B2u -196.9541975771
3 ^3B2u -196.8690098211
1 ^1B1g -197.2270647574
2 ^1B1g -197.2221941134
3 ^1B1g -196.7273649981
1 ^3B1g -197.2500967236
2 ^3B1g -197.2262274512
3 ^3B1g -196.7409142787
1 ^1B1u -197.5005153712
2 ^1B1u -197.4627100432
3 ^1B1u -196.9542084595
1 ^3B1u -197.5452638949
2 ^3B1u -197.5170510080
3 ^3B1u -196.9897773802
1 ^1B2g -197.5499549157
2 ^1B2g -197.4103767632
3 ^1B2g -196.7993828170
1 ^3B2g -197.5698052235
2 ^3B2g -197.4202883803
3 ^3B2g -196.8112280939
1 ^1B3g -197.5499549157
2 ^1B3g -197.4103767632
3 ^1B3g -196.7993828170
1 ^3B3g -197.5698052235
2 ^3B3g -197.4202883803
3 ^3B3g -196.8112280939
1 ^1Au -197.5005153956
2 ^1Au -197.4967744041
3 ^1Au -196.4485695628
1 ^3Au -197.5170509843
2 ^3Au -197.4948022612
3 ^3Au -196.4630535140
Total SCF energy: -197.6343914069
Total RSTAR energy: -198.1477469349
Total CCSD energy: -198.1517374710
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9249286 | 25.16859 | 202998.371 | 97.79 |
| ^1Ag | 2 | 1.0427139 | 28.37369 | 228849.252 | 97.31 |
| ^1Ag | 3 | 1.2864104 | 35.00501 | 282334.440 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8617206 | 23.44861 | 189125.802 | 99.42 |
| ^3Ag | 2 | 0.8976885 | 24.42735 | 197019.853 | 99.29 |
| ^3Ag | 3 | 1.2049812 | 32.78921 | 264462.795 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5761727 | 15.67846 | 126455.298 | 96.95 |
| ^1B3u | 2 | 1.2476495 | 33.95027 | 273827.423 | 97.21 |
| ^1B3u | 3 | 1.2946152 | 35.22827 | 284135.187 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5548902 | 15.09933 | 121784.318 | 99.07 |
| ^3B3u | 2 | 1.1920251 | 32.43665 | 261619.261 | 99.28 |
| ^3B3u | 3 | 1.2779315 | 34.77428 | 280473.541 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5761727 | 15.67846 | 126455.298 | 96.95 |
| ^1B2u | 2 | 1.2476495 | 33.95027 | 273827.423 | 97.21 |
| ^1B2u | 3 | 1.2946152 | 35.22827 | 284135.187 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5548902 | 15.09933 | 121784.318 | 99.07 |
| ^3B2u | 2 | 1.1920251 | 32.43665 | 261619.261 | 99.28 |
| ^3B2u | 3 | 1.2779315 | 34.77428 | 280473.541 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9206328 | 25.05169 | 202055.541 | 97.52 |
| ^1B1g | 2 | 0.9249285 | 25.16859 | 202998.342 | 97.25 |
| ^1B1g | 3 | 1.4139822 | 38.47641 | 310333.217 | 87.78 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8976909 | 24.42741 | 197020.384 | 99.29 |
| ^3B1g | 2 | 0.9209919 | 25.06146 | 202134.353 | 99.19 |
| ^3B1g | 3 | 1.4059371 | 38.25749 | 308567.524 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6481133 | 17.63606 | 142244.437 | 97.36 |
| ^1B1u | 2 | 0.6876693 | 18.71243 | 150925.972 | 97.17 |
| ^1B1u | 3 | 1.2011177 | 32.68407 | 263614.853 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6028741 | 16.40504 | 132315.576 | 99.32 |
| ^3B1u | 2 | 0.6319253 | 17.19556 | 138691.582 | 99.23 |
| ^3B1u | 3 | 1.1626349 | 31.63691 | 255168.873 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5992575 | 16.30663 | 131521.810 | 97.28 |
| ^1B2g | 2 | 0.7396653 | 20.12732 | 162337.775 | 96.96 |
| ^1B2g | 3 | 1.3534397 | 36.82897 | 297045.674 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5795914 | 15.77149 | 127205.617 | 99.20 |
| ^3B2g | 2 | 0.7295950 | 19.85329 | 160127.596 | 99.11 |
| ^3B2g | 3 | 1.3414777 | 36.50346 | 294420.317 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5992575 | 16.30663 | 131521.810 | 97.28 |
| ^1B3g | 2 | 0.7396653 | 20.12732 | 162337.775 | 96.96 |
| ^1B3g | 3 | 1.3534397 | 36.82897 | 297045.674 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5795914 | 15.77149 | 127205.617 | 99.20 |
| ^3B3g | 2 | 0.7295950 | 19.85329 | 160127.596 | 99.11 |
| ^3B3g | 3 | 1.3414777 | 36.50346 | 294420.317 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6481137 | 17.63607 | 142244.524 | 97.36 |
| ^1Au | 2 | 0.6520004 | 17.74183 | 143097.542 | 97.47 |
| ^1Au | 3 | 1.5131522 | 41.17497 | 332098.515 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6319255 | 17.19557 | 138691.607 | 99.23 |
| ^3Au | 2 | 0.6540756 | 17.79830 | 143553.010 | 99.18 |
| ^3Au | 3 | 1.5033133 | 40.90724 | 329939.125 | 0.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.2268088306
2 ^1Ag -197.1090235465
3 ^1Ag -196.8653270992
1 ^3Ag -197.2900169027
2 ^3Ag -197.2540489632
3 ^3Ag -196.9467563032
1 ^1B3u -197.5755647340
2 ^1B3u -196.9040879212
3 ^1B3u -196.8571222899
1 ^3B3u -197.5968472866
2 ^3B3u -196.9597123998
3 ^3B3u -196.8738059788
1 ^1B2u -197.5755647340
2 ^1B2u -196.9040879212
3 ^1B2u -196.8571222899
1 ^3B2u -197.5968472866
2 ^3B2u -196.9597123998
3 ^3B2u -196.8738059788
1 ^1B1g -197.2311046766
2 ^1B1g -197.2268089616
3 ^1B1g -196.7377552806
1 ^3B1g -197.2540465421
2 ^3B1g -197.2307455837
3 ^3B1g -196.7458003695
1 ^1B1u -197.5036241237
2 ^1B1u -197.4640681389
3 ^1B1u -196.9506198136
1 ^3B1u -197.5488633423
2 ^3B1u -197.5198121225
3 ^3B1u -196.9891025283
1 ^1B2g -197.5524800047
2 ^1B2g -197.4120721370
3 ^1B2g -196.7982977842
1 ^3B2g -197.5721460298
2 ^3B2g -197.4221424536
3 ^3B2g -196.8102597914
1 ^1B3g -197.5524800047
2 ^1B3g -197.4120721370
3 ^1B3g -196.7982977842
1 ^3B3g -197.5721460298
2 ^3B3g -197.4221424536
3 ^3B3g -196.8102597914
1 ^1Au -197.5036237281
2 ^1Au -197.4997370913
3 ^1Au -196.6385852859
1 ^3Au -197.5198120049
2 ^3Au -197.4976618237
3 ^3Au -196.6484241928
Total SCF energy: -197.6343914069
Total RSTAR energy: -198.1517374710
Total CC3 energy: -198.1613955356
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9264323 | 25.20951 | 203328.386 | 97.43 |
| ^1Ag | 2 | 1.0430706 | 28.38339 | 228927.527 | 96.68 |
| ^1Ag | 3 | 1.2792408 | 34.80991 | 280760.890 | 79.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8646449 | 23.52818 | 189767.621 | 99.32 |
| ^3Ag | 2 | 0.8998587 | 24.48640 | 197496.155 | 99.16 |
| ^3Ag | 3 | 1.2064732 | 32.82981 | 264790.260 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5784631 | 15.74078 | 126957.978 | 96.19 |
| ^1B3u | 2 | 1.2472065 | 33.93822 | 273730.186 | 95.77 |
| ^1B3u | 3 | 1.2951117 | 35.24178 | 284244.160 | 83.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5577396 | 15.17687 | 122409.683 | 98.83 |
| ^3B3u | 2 | 1.1923746 | 32.44616 | 261695.963 | 98.96 |
| ^3B3u | 3 | 1.2657273 | 34.44219 | 277795.029 | 3.98 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5784631 | 15.74078 | 126957.978 | 96.19 |
| ^1B2u | 2 | 1.2472065 | 33.93822 | 273730.186 | 95.77 |
| ^1B2u | 3 | 1.2951117 | 35.24178 | 284244.160 | 83.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5577396 | 15.17687 | 122409.683 | 98.83 |
| ^3B2u | 2 | 1.1923746 | 32.44616 | 261695.963 | 98.96 |
| ^3B2u | 3 | 1.2657273 | 34.44219 | 277795.029 | 3.98 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9224559 | 25.10130 | 202455.665 | 97.07 |
| ^1B1g | 2 | 0.9264339 | 25.20955 | 203328.741 | 96.76 |
| ^1B1g | 3 | 1.2689533 | 34.52998 | 278503.051 | 0.92 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8998606 | 24.48645 | 197496.561 | 99.16 |
| ^3B1g | 2 | 0.9229553 | 25.11489 | 202565.262 | 99.04 |
| ^3B1g | 3 | 1.2231832 | 33.28451 | 268457.688 | 0.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6499654 | 17.68646 | 142650.918 | 96.86 |
| ^1B1u | 2 | 0.6892016 | 18.75413 | 151262.265 | 96.60 |
| ^1B1u | 3 | 1.2024421 | 32.72011 | 263905.539 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6057075 | 16.48214 | 132937.422 | 99.18 |
| ^3B1u | 2 | 0.6342612 | 17.25912 | 139204.239 | 99.08 |
| ^3B1u | 3 | 1.1649220 | 31.69914 | 255670.826 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6007671 | 16.34770 | 131853.136 | 96.74 |
| ^1B2g | 2 | 0.7414392 | 20.17559 | 162727.104 | 96.25 |
| ^1B2g | 3 | 1.2979440 | 35.31885 | 284865.776 | 11.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5815848 | 15.82573 | 127643.108 | 99.04 |
| ^3B2g | 2 | 0.7320624 | 19.92043 | 160669.130 | 98.89 |
| ^3B2g | 3 | 1.2800121 | 34.83090 | 280930.186 | 2.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6007671 | 16.34770 | 131853.136 | 96.74 |
| ^1B3g | 2 | 0.7414392 | 20.17559 | 162727.104 | 96.25 |
| ^1B3g | 3 | 1.2979440 | 35.31885 | 284865.776 | 11.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5815848 | 15.82573 | 127643.108 | 99.04 |
| ^3B3g | 2 | 0.7320624 | 19.92043 | 160669.130 | 98.89 |
| ^3B3g | 3 | 1.2800121 | 34.83090 | 280930.186 | 2.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6499616 | 17.68635 | 142650.081 | 96.86 |
| ^1Au | 2 | 0.6539848 | 17.79583 | 143533.061 | 96.99 |
| ^1Au | 3 | 1.2533356 | 34.10500 | 275075.356 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6342640 | 17.25920 | 139204.858 | 99.08 |
| ^3Au | 2 | 0.6562330 | 17.85701 | 144026.497 | 99.01 |
| ^3Au | 3 | 1.2613213 | 34.32230 | 276828.015 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.2349632325
2 ^1Ag -197.1183249661
3 ^1Ag -196.8821547841
1 ^3Ag -197.2967506263
2 ^3Ag -197.2615368360
3 ^3Ag -196.9549223266
1 ^1B3u -197.5829324181
2 ^1B3u -196.9141890258
3 ^1B3u -196.8662838352
1 ^3B3u -197.6036559764
2 ^3B3u -196.9690209832
3 ^3B3u -196.8956682402
1 ^1B2u -197.5829324181
2 ^1B2u -196.9141890258
3 ^1B2u -196.8662838352
1 ^3B2u -197.6036559764
2 ^3B2u -196.9690209832
3 ^3B2u -196.8956682402
1 ^1B1g -197.2389396421
2 ^1B1g -197.2349616180
3 ^1B1g -196.8924422562
1 ^3B1g -197.2615349843
2 ^3B1g -197.2384402809
3 ^3B1g -196.9382122944
1 ^1B1u -197.5114301219
2 ^1B1u -197.4721939387
3 ^1B1u -196.9589534156
1 ^3B1u -197.5556880675
2 ^3B1u -197.5271343485
3 ^3B1u -196.9964735294
1 ^1B2g -197.5606284389
2 ^1B2g -197.4199562894
3 ^1B2g -196.8634515465
1 ^3B2g -197.5798107386
2 ^3B2g -197.4293331057
3 ^3B2g -196.8813834128
1 ^1B3g -197.5606284389
2 ^1B3g -197.4199562894
3 ^1B3g -196.8634515465
1 ^3B3g -197.5798107386
2 ^3B3g -197.4293331057
3 ^3B3g -196.8813834128
1 ^1Au -197.5114339383
2 ^1Au -197.5074107819
3 ^1Au -196.9080599812
1 ^3Au -197.5271315273
2 ^3Au -197.5051625254
3 ^3Au -196.9000742793
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 26740.718 5284.913
Date and time (Linux) : Wed Oct 9 11:35:03 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 25 minutes 41 seconds
Total wall time used in DALTON: 1 hour 28 minutes 5 seconds
Date and time (Linux) : Wed Oct 9 11:35:03 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink