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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:21:06 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
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 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 0.60000000 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 0.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
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: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.830468 0.000000 1.000000 0.000000
IC 3.830468 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131936.62 MHz ( 4.400932 cm-1)
@ Nuclear repulsion energy : 67.500000000000 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 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
-26.603910 -2.313174 -0.553346
Huckel EHT eigenvalues for symmetry : 2
-1.010357
Huckel EHT eigenvalues for symmetry : 3
-1.010357
Huckel EHT eigenvalues for symmetry : 5
-26.486882 -1.226376 -0.186712
Huckel EHT eigenvalues for symmetry : 6
-0.449643
Huckel EHT eigenvalues for symmetry : 7
-0.449643
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:21:07 2019
Host name : nazare090.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
-Implicit frozen core calculation
-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 -193.774493049 7.88D+00 -1.94D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.930131
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -195.327029154 2.17D+00 -1.55D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.917357
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -195.475041133 8.14D-01 -1.48D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.940671
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -195.493889555 1.01D-01 -1.88D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933777
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -195.494714878 2.16D-02 -8.25D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934316
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -195.494741770 2.48D-03 -2.69D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934178
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -195.494742131 4.72D-04 -3.61D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934192
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -195.494742137 1.93D-05 -6.29D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934188
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -195.494742137 1.48D-06 -1.31D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934188
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -195.494742137 3.20D-07 -1.14D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -195.494742137390 3.20D-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 -26.53893689 -3.05650479 -1.19556725 0.69433096 0.75988665
1.73932368 2.46961320 3.32002450 5.44318618 6.70837663
7.28957423 8.62420563 9.81026673 14.12202643 16.16019620
22.42943325
2 B3u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170
7.50085889 8.51093198 10.21718044
3 B2u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170
7.50085889 8.51093198 10.21718044
4 B1g 1.73932368 6.70837663 8.62420563
5 B1u -26.49326726 -1.22356232 0.56974586 1.48913310 2.31572173
2.75464840 3.77472379 4.92438104 8.57615966 8.57697385
9.63639396 10.47701791 10.71659177 19.01852184 22.45875641
87.54051487
6 B2g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423
8.03179285 10.00178066 14.40451658
7 B3g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423
8.03179285 10.00178066 14.40451658
8 Au 2.75464840 8.57615966 10.47701791
E(LUMO) : 0.56974586 au (symmetry 5)
- E(HOMO) : -0.20684836 au (symmetry 7)
------------------------------------------
gap : 0.77659421 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.173 0.035
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -195.494742137390
@ Nuclear repulsion: 67.500000000000
@ Electronic energy: -262.994742137390
@ Final gradient norm: 0.000000319541
Date and time (Linux) : Wed Oct 9 11:21:07 2019
Host name : nazare090.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 0.7014 -0.0633 0.0289 -0.0642 -0.0145 -0.0000 0.1218
2 F :s -0.0076 0.5857 0.3349 0.0685 -0.1251 -0.0000 0.7604
3 F :s 0.0089 -0.0175 -0.0130 0.4474 -0.2333 0.0000 -0.8191
4 F :s -0.0006 -0.1569 0.1428 -1.8036 0.2148 0.0000 0.7653
5 F :pz -0.0162 -0.5840 0.7572 0.1982 0.1646 -0.0000 -0.3804
6 F :pz 0.0102 0.2008 -0.1413 0.2518 0.3054 0.0000 0.9251
7 F :pz 0.0064 0.1830 -0.1647 -0.2274 -1.6494 -0.0000 -1.1317
8 F :dxx 0.0002 -0.0069 0.0069 0.0491 -0.0065 -0.0061 -0.0831
9 F :dyy 0.0002 -0.0069 0.0069 0.0491 -0.0065 0.0061 -0.0831
10 F :dzz 0.0014 0.0227 -0.0186 0.0476 -0.0326 0.0000 -0.0464
11 F :dxx 0.0020 -0.0157 0.0054 0.3223 -0.1301 -0.2811 -0.6296
12 F :dyy 0.0020 -0.0157 0.0054 0.3223 -0.1301 0.2811 -0.6296
13 F :dzz -0.0004 -0.0069 -0.0098 0.4002 -0.0295 0.0000 0.1654
14 F :fxxz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 0.0042 -0.0284
15 F :fyyz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 -0.0042 -0.0284
16 F :fzzz 0.0002 -0.0092 0.0048 -0.0249 -0.0428 0.0000 -0.1207
Orbital 8 9 10 11 12 13
1 F :s -0.5853 0.4024 0.0000 0.4638 -0.0000 1.0066
2 F :s -2.6030 1.6313 -0.0000 1.6118 -0.0000 3.0351
3 F :s 0.4797 0.4909 -0.0000 -1.3534 -0.0000 -1.9108
4 F :s -0.4038 -1.0489 0.0000 -0.2574 0.0000 -0.1523
5 F :pz -1.0132 -1.5965 0.0000 0.4853 -0.0000 0.4008
6 F :pz 1.7045 3.5328 -0.0000 1.2527 -0.0000 -4.1733
7 F :pz -0.1353 0.7822 0.0000 -0.8812 -0.0000 -0.0539
8 F :dxx 0.0924 -0.0003 0.1523 0.0276 -0.3743 -0.1603
9 F :dyy 0.0924 -0.0003 -0.1523 0.0276 0.3743 -0.1603
10 F :dzz 0.1084 0.0784 -0.0000 -0.3618 -0.0000 -0.5096
11 F :dxx 0.5106 0.3415 -0.1306 -0.3920 0.1362 -0.6879
12 F :dyy 0.5106 0.3415 0.1306 -0.3920 -0.1362 -0.6879
13 F :dzz 0.8713 -0.9219 0.0000 0.2875 0.0000 0.2077
14 F :fxxz -0.1118 -0.1302 -0.2588 -0.1494 -0.1648 0.6173
15 F :fyyz -0.1118 -0.1302 0.2588 -0.1494 0.1648 0.6173
16 F :fzzz -0.1868 -0.2809 0.0000 -0.4424 0.0000 0.4666
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282
2 F :px -0.0856 -0.6576 0.8665 3.5618 0.0000 0.9552 2.8836
3 F :px -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382
4 F :dxz -0.0369 0.0287 0.0141 0.0399 0.0000 -0.6686 -0.0690
5 F :dxz -0.0298 0.0188 0.7505 -0.1243 -0.0000 0.4372 -0.0175
6 F :fxxx -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261
7 F :fxyy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261
8 F :fxzz 0.0104 0.0469 -0.0552 -0.3126 -0.0000 0.0341 -0.4863
Orbital 8
1 F :px 1.2116
2 F :px -1.2115
3 F :px -0.3624
4 F :dxz -0.4581
5 F :dxz 0.5272
6 F :fxxx 0.2629
7 F :fxyy 0.2629
8 F :fxzz -0.4923
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282
2 F :py -0.0856 -0.6576 0.8665 3.5618 -0.0000 0.9552 2.8836
3 F :py -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382
4 F :dyz -0.0369 0.0287 0.0141 0.0399 -0.0000 -0.6686 -0.0690
5 F :dyz -0.0298 0.0188 0.7505 -0.1243 0.0000 0.4372 -0.0175
6 F :fxxy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261
7 F :fyyy -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261
8 F :fyzz 0.0104 0.0469 -0.0552 -0.3126 0.0000 0.0341 -0.4863
Orbital 8
1 F :py 1.2116
2 F :py -1.2115
3 F :py -0.3624
4 F :dyz -0.4581
5 F :dyz 0.5272
6 F :fxxy 0.2629
7 F :fyyy 0.2629
8 F :fyzz -0.4923
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0121 -0.3045 0.7486
2 F :dxy 0.5623 0.2613 -0.2724
3 F :fxyz -0.0084 0.5177 0.3296
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7042 0.0012 -0.0481 0.0624 -0.0717 -0.0000 -0.1727
2 F :s -0.0083 0.6172 -0.4027 -0.0238 0.1241 -0.0000 -1.0712
3 F :s 0.0072 -0.0101 0.1733 -0.7972 0.1243 0.0000 1.7769
4 F :s -0.0020 0.2577 -11.2542 21.9966 -7.2785 -0.0000 -16.8400
5 F :pz -0.0179 0.3857 -0.0721 -0.1789 -0.1811 -0.0000 -0.9733
6 F :pz 0.0136 -0.0300 0.2135 -1.5230 -0.2508 0.0000 0.9761
7 F :pz 0.0064 -0.1059 4.0226 -5.5155 2.2098 0.0000 3.9888
8 F :dxx 0.0001 0.0032 0.0134 -0.0763 0.0291 0.0028 0.1681
9 F :dyy 0.0001 0.0032 0.0134 -0.0763 0.0291 -0.0028 0.1681
10 F :dzz 0.0025 -0.0059 0.0230 -0.0419 0.0051 0.0000 0.0977
11 F :dxx 0.0009 0.0060 0.2119 -0.7447 0.4025 -0.5449 1.5319
12 F :dyy 0.0009 0.0060 0.2119 -0.7447 0.4025 0.5449 1.5319
13 F :dzz 0.0011 -0.0156 0.0631 -0.5083 -0.2918 0.0000 1.4361
14 F :fxxz -0.0003 0.0001 0.0102 0.0510 0.0507 0.0308 -0.0864
15 F :fyyz -0.0003 0.0001 0.0102 0.0510 0.0507 -0.0308 -0.0864
16 F :fzzz -0.0010 0.0023 0.0148 0.0288 0.0609 -0.0000 -0.0659
Orbital 8 9 10 11 12
1 F :s -0.3259 -0.0000 -0.1794 0.0540 -0.0000
2 F :s -1.8169 -0.0000 -0.1200 0.2855 -0.0000
3 F :s 0.5984 -0.0000 3.3049 -0.6669 0.0000
4 F :s -7.3658 0.0000 -8.0854 -2.9490 -0.0000
5 F :pz 1.9964 -0.0000 0.7118 0.7683 0.0000
6 F :pz -1.9207 0.0000 -2.3915 0.2768 -0.0000
7 F :pz 1.3630 -0.0000 1.2099 0.4592 -0.0000
8 F :dxx 0.0033 -0.3039 0.3340 -0.0860 -0.3203
9 F :dyy 0.0033 0.3039 0.3340 -0.0860 0.3203
10 F :dzz 0.2510 0.0000 0.2376 0.0240 0.0000
11 F :dxx 0.8537 0.4358 1.2269 0.2869 -0.1576
12 F :dyy 0.8537 -0.4358 1.2269 0.2869 0.1576
13 F :dzz 0.2626 -0.0000 1.9719 -0.2236 0.0000
14 F :fxxz 0.2029 -0.3475 -0.1830 -0.4987 0.5430
15 F :fyyz 0.2029 0.3475 -0.1830 -0.4987 -0.5430
16 F :fzzz 0.1171 -0.0000 -0.2694 0.1835 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345
2 F :px 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521
3 F :px 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616
4 F :dxz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173
5 F :dxz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631
6 F :fxxx 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966
7 F :fxyy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966
8 F :fxzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229
Orbital 8
1 F :px 1.2986
2 F :px 0.0689
3 F :px 0.0543
4 F :dxz -1.4829
5 F :dxz -1.3923
6 F :fxxx 0.1042
7 F :fxyy 0.1042
8 F :fxzz 1.0315
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345
2 F :py 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521
3 F :py 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616
4 F :dyz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173
5 F :dyz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631
6 F :fxxy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966
7 F :fyyy 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966
8 F :fyzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229
Orbital 8
1 F :py 1.2986
2 F :py 0.0689
3 F :py 0.0543
4 F :dyz -1.4829
5 F :dyz -1.3923
6 F :fxxy 0.1042
7 F :fyyy 0.1042
8 F :fyzz 1.0315
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0056 -0.6077 0.6405
2 F :dxy 1.0898 0.8715 0.3152
3 F :fxyz -0.0617 -0.6950 -1.0859
Total CPU time used in SIRIUS : 0.22 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:21:07 2019
Host name : nazare090.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5389
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4933
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -195.9690012790337903
Iter. 1: Coupled cluster CC2 energy : -195.9689638475214224
Iter. 2: Coupled cluster CC2 energy : -195.9704443558329672
Iter. 3: Coupled cluster CC2 energy : -195.9705952910934741
Iter. 4: Coupled cluster CC2 energy : -195.9705747247968191
Iter. 5: Coupled cluster CC2 energy : -195.9705736926790678
Iter. 6: Coupled cluster CC2 energy : -195.9705740317231744
Iter. 7: Coupled cluster CC2 energy : -195.9705740615833633
Iter. 8: Coupled cluster CC2 energy : -195.9705740555406237
CC2 energy converged to within 0.10D-07 is -195.970574055541
Final 2-norm of the CC vector function: 4.95615408D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.4947421374
Total MP2 energy: -195.9690012790
Total CC2 energy: -195.9705740555
+--------------------------------------------+
! 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: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8131462993 22.1268363691
2 0.9587281486 26.0883200032
3 1.3382436644 36.4154625188
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.157427756242100
@@ 1 2 -195.011845906986451
@@ 1 3 -194.632330391130807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4570 %
Double Excitation Contribution : 1.5430 %
||T1||/||T2|| : 7.9880
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 | 55 | | -0.700823 |
| 7 7 | 1 1 | 62 | | 0.700825 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042075 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6366 %
Double Excitation Contribution : 2.3634 %
||T1||/||T2|| : 6.4275
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 | 55 | | 0.677694 |
| 7 7 | 1 1 | 62 | | 0.677694 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.045951 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075096 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.045951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9982 %
Double Excitation Contribution : 5.0018 %
||T1||/||T2|| : 4.3581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.258401 |
| 5 5 | 1 1 | 41 | | 0.923303 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | -0.080087 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | -0.080088 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.065505 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.065506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194934
Printed all double excitations greater than 0.044729
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7470241930 20.3275623294
2 0.7813548095 21.2617459248
3 1.2616280083 34.3306444633
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.223549862557036
@@ 1 2 -195.189219246071787
@@ 1 3 -194.708946047263083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5365 %
Double Excitation Contribution (+/-): 0.2384 % / 0.2251 %
||T1||/||T2|| : 14.6539
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 | 55 | | 0.697922 |
| 7 7 | 1 1 | 62 | | 0.697922 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.028874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4439 %
Double Excitation Contribution (+/-): 0.1595 % / 0.3966 %
||T1||/||T2|| : 13.3729
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 | 55 | | 0.703407 |
| 7 7 | 1 1 | 62 | | -0.703407 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9335 %
Double Excitation Contribution (+/-): 0.3120 % / 0.7545 %
||T1||/||T2|| : 9.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.536579 |
| 1 1 | 2 2 | 15 | | 0.205516 |
| 5 5 | 1 1 | 41 | | -0.795100 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.021498 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.032425 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.021498 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.032425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020655
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4010228999 10.9123882064
2 1.2696790253 34.5497237818
3 1.3378102030 36.4036674339
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.569551155631132
@@ 2 2 -194.700895030201139
@@ 2 3 -194.632763852539881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9277 %
Double Excitation Contribution : 3.0723 %
||T1||/||T2|| : 5.6168
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 | 38 | | 0.982691 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.043628 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.091422 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.077882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8746 %
Double Excitation Contribution : 3.1254 %
||T1||/||T2|| : 5.5674
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 | 39 | | 0.978366 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.081467 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.061878 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.049068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4288 %
Double Excitation Contribution : 3.5712 %
||T1||/||T2|| : 5.1963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.973914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057563 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.070768 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.066776 |
| 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | -0.038241 |
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | -0.038913 |
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | -0.039176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037795
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3829347678 10.4201850941
2 1.2281899776 33.4207493625
3 1.3246876261 36.0465839507
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.587639287734703
@@ 2 2 -194.742384077970570
@@ 2 3 -194.645886429488939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.3205 % / 0.6835 %
||T1||/||T2|| : 9.9300
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 | 38 | | 0.991089 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041365 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034293 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.038616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1076 %
Double Excitation Contribution (+/-): 0.2842 % / 0.6082 %
||T1||/||T2|| : 10.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.256305 |
| 5 6 | 2 1 | 39 | | 0.947047 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.028858 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | -0.022179 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.029114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
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 : 36.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.3215 % / 0.8326 %
||T1||/||T2|| : 9.2545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.949270 |
| 5 6 | 2 1 | 39 | | -0.268507 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | -0.023034 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | 0.035849 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | -0.026304 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | 0.032213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021486
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4010231434 10.9123948314
2 1.2696792081 34.5497287544
3 1.3378103160 36.4036705086
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.569550912167585
@@ 3 2 -194.700894847463900
@@ 3 3 -194.632763739546618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9277 %
Double Excitation Contribution : 3.0723 %
||T1||/||T2|| : 5.6168
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 | 41 | | 0.982691 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.043629 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.077881 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.091423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8746 %
Double Excitation Contribution : 3.1254 %
||T1||/||T2|| : 5.5674
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 | 42 | | 0.978366 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.061878 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.081468 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.049066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4290 %
Double Excitation Contribution : 3.5710 %
||T1||/||T2|| : 5.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.973914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.057560 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.066773 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.070766 |
| 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.038237 |
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.039176 |
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037794
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3829346988 10.4201832170
2 1.2281900340 33.4207508984
3 1.3246883317 36.0466031522
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.587639356717915
@@ 3 2 -194.742384021528409
@@ 3 3 -194.645885723844174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.3205 % / 0.6835 %
||T1||/||T2|| : 9.9300
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 | 41 | | 0.991089 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.038617 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041366 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1076 %
Double Excitation Contribution (+/-): 0.2842 % / 0.6082 %
||T1||/||T2|| : 10.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.256304 |
| 5 7 | 2 1 | 42 | | 0.947047 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.029114 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.028858 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.022179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
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 : 36.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.3215 % / 0.8326 %
||T1||/||T2|| : 9.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.949273 |
| 5 7 | 2 1 | 42 | | 0.268503 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.026302 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.032212 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.023033 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.035848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021486
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
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 0.8064213358 21.9438408034
2 0.8131458131 22.1268231386
3 1.5532595875 42.2663434123
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.164152719745829
@@ 4 2 -195.157428242454245
@@ 4 3 -194.417314468074579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1896 %
Double Excitation Contribution : 1.8104 %
||T1||/||T2|| : 7.3645
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 | 31 | | 0.699558 |
| 7 6 | 1 1 | 24 | | -0.699558 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.037870 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.037870 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037870 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9744 %
Double Excitation Contribution : 2.0256 %
||T1||/||T2|| : 6.9548
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 | 31 | | 0.699104 |
| 7 6 | 1 1 | 24 | | 0.699104 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.044736 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039216 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039216 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.044736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0157 %
Double Excitation Contribution : 99.9843 %
||T1||/||T2|| : 0.0125
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 | 31 | | 0.008093 |
| 7 6 | 1 1 | 24 | | 0.008093 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002505
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
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 0.7813538729 21.2617204390
2 0.8066937713 21.9512541508
3 1.5532578156 42.2662951966
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.189220182657976
@@ 4 2 -195.163880284233784
@@ 4 3 -194.417316239970091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4439 %
Double Excitation Contribution (+/-): 0.1595 % / 0.3966 %
||T1||/||T2|| : 13.3723
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 | 31 | | 0.703407 |
| 7 6 | 1 1 | 24 | | 0.703407 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018174 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015444 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015444 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3650 %
Double Excitation Contribution (+/-): 0.1659 % / 0.4691 %
||T1||/||T2|| : 12.5097
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 | 31 | | -0.703785 |
| 7 6 | 1 1 | 24 | | 0.703785 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021827 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016289 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016289 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0632 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9366 %
||T1||/||T2|| : 0.0252
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 | 14 | | -0.005616 |
| 3 2 | 1 1 | 7 | | 0.005616 |
| 6 7 | 1 1 | 31 | | -0.015980 |
| 7 6 | 1 1 | 24 | | 0.015980 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.999679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005030
Printed all double excitations greater than 0.199937
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4172541886 11.3540640391
2 0.4503341193 12.2542147438
3 1.2980598701 35.3220058529
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.553319866944378
@@ 5 2 -195.520239936214949
@@ 5 3 -194.672514185436654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7522 %
Double Excitation Contribution : 2.2478 %
||T1||/||T2|| : 6.5945
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 | 56 | | -0.698565 |
| 3 7 | 1 1 | 63 | | 0.698567 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.036034 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.058204 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.036035 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.058205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4858 %
Double Excitation Contribution : 2.5142 %
||T1||/||T2|| : 6.2269
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 | 56 | | 0.697276 |
| 3 7 | 1 1 | 63 | | 0.697277 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.046621 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059698 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.046621 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.059697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197470
Printed all double excitations greater than 0.031712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7029 %
Double Excitation Contribution : 4.2971 %
||T1||/||T2|| : 4.7193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 44 | | 0.224655 |
| 5 1 | 1 2 | 15 | | -0.938856 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.057121 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.082372 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.082371 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041459
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3748872818 10.2012018605
2 0.4017837165 10.9330910785
3 1.2473485395 33.9420803525
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.595686773740908
@@ 5 2 -195.568790339057728
@@ 5 3 -194.723225516025366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3682 %
Double Excitation Contribution (+/-): 0.2139 % / 0.4179 %
||T1||/||T2|| : 12.5413
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 | 56 | | 0.702078 |
| 3 7 | 1 1 | 63 | | 0.702078 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.019055 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.017550 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020842 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.017550 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020842 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.019055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3025 %
Double Excitation Contribution (+/-): 0.2018 % / 0.4957 %
||T1||/||T2|| : 11.9323
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 | 56 | | -0.703738 |
| 3 7 | 1 1 | 63 | | 0.703738 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022619 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021285 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022619 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8462 %
Double Excitation Contribution (+/-): 0.3889 % / 0.7649 %
||T1||/||T2|| : 9.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.419193 |
| 1 5 | 2 1 | 44 | | 0.207722 |
| 5 1 | 1 2 | 15 | | -0.869055 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.030566 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.036366 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.030566 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.036366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021483
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4515558957 12.2874609704
2 0.5453823441 14.8406085055
3 1.3498326930 36.7308160277
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.519018159830836
@@ 6 2 -195.425191711484160
@@ 6 3 -194.620741362566093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7683 %
Double Excitation Contribution : 2.2317 %
||T1||/||T2|| : 6.6189
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 | 39 | | 0.948592 |
| 1 6 | 2 1 | 40 | | -0.273707 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065337 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2014 %
Double Excitation Contribution : 2.7986 %
||T1||/||T2|| : 5.8934
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 | 39 | | 0.271477 |
| 1 6 | 2 1 | 40 | | 0.946187 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.079472 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.066625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.033458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8641 %
Double Excitation Contribution : 4.1359 %
||T1||/||T2|| : 4.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.959544 |
+-----------------------------------------------------------------------------+
| 3 6 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.048579 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.053306 |
| 5 3 2 3 | 2 7 1 1 | 16 40 | 5848 | 0.044093 |
| 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | -0.064865 |
| 6 5 1 5 | 3 1 2 1 | 10 41 | 5896 | -0.060798 |
| 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.052506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040674
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4272123288 11.6250388169
2 0.5365162591 14.5993500622
3 1.3285731882 36.1523154744
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.543361726789357
@@ 6 2 -195.434057796405824
@@ 6 3 -194.642000867368665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2862 %
Double Excitation Contribution (+/-): 0.2265 % / 0.4873 %
||T1||/||T2|| : 11.7935
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 | 39 | | 0.974474 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029190 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022544 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1134 %
Double Excitation Contribution (+/-): 0.2691 % / 0.6175 %
||T1||/||T2|| : 10.5731
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 | 40 | | 0.974793 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036541 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.029651 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2619 %
Double Excitation Contribution (+/-): 0.1760 % / 0.5622 %
||T1||/||T2|| : 11.5966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 41 | | 0.524497 |
| 2 5 | 1 1 | 32 | | -0.657186 |
| 4 7 | 1 1 | 52 | | -0.524496 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.017255 |
| 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.021292 |
| 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | -0.019834 |
| 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | -0.017599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017183
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4515558582 12.2874599504
2 0.5453822058 14.8406047437
3 1.3498325492 36.7308121152
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.519018197318076
@@ 7 2 -195.425191849724825
@@ 7 3 -194.620741506347144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7683 %
Double Excitation Contribution : 2.2317 %
||T1||/||T2|| : 6.6189
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 | 42 | | 0.948592 |
| 1 7 | 2 1 | 43 | | -0.273707 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052691 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2014 %
Double Excitation Contribution : 2.7986 %
||T1||/||T2|| : 5.8934
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 | 42 | | 0.271477 |
| 1 7 | 2 1 | 43 | | 0.946188 |
+-----------------------------------------------------------------------------+
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.066626 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.079472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.033458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8639 %
Double Excitation Contribution : 4.1361 %
||T1||/||T2|| : 4.8143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.959542 |
+-----------------------------------------------------------------------------+
| 3 7 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.048580 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.053301 |
| 8 3 2 3 | 2 7 1 1 | 16 40 | 7846 | 0.044093 |
| 7 5 1 5 | 3 1 1 1 | 3 41 | 7887 | -0.060799 |
| 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | -0.064866 |
| 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.052526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040675
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no.***
3 1.38839677D+00 1.52773481D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.42724226
2 0.53651886
3 1.38839677
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01527735
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4272123342 11.6250389652
2 0.5365153311 14.5993248087
3 1.3285757553 36.1523853284
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.543361721338869
@@ 7 2 -195.434058724455781
@@ 7 3 -194.641998300280505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2861 %
Double Excitation Contribution (+/-): 0.2265 % / 0.4873 %
||T1||/||T2|| : 11.7933
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 | 42 | | 0.974475 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022546 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026745 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1134 %
Double Excitation Contribution (+/-): 0.2691 % / 0.6175 %
||T1||/||T2|| : 10.5729
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 | 43 | | 0.974795 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.029651 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033847 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2621 %
Double Excitation Contribution (+/-): 0.1759 % / 0.5619 %
||T1||/||T2|| : 11.5986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 44 | | 0.524565 |
| 3 5 | 1 1 | 32 | | 0.657076 |
| 4 6 | 1 1 | 39 | | 0.524565 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.017219 |
| 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.019829 |
| 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.021287 |
| 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.017588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017180
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
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 0.4172542044 11.3540644698
2 0.4223027601 11.4914426586
3 1.6775966201 45.6497261782
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.553319851117863
@@ 8 2 -195.548271295418914
@@ 8 3 -194.292977435463854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7522 %
Double Excitation Contribution : 2.2478 %
||T1||/||T2|| : 6.5945
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 | 31 | | 0.698570 |
| 3 6 | 1 1 | 24 | | 0.698562 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048816 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.045425 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045425 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8311 %
Double Excitation Contribution : 2.1689 %
||T1||/||T2|| : 6.7161
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 | 31 | | 0.698795 |
| 3 6 | 1 1 | 24 | | -0.698774 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.048900 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.042543 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042542 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0388 %
Double Excitation Contribution : 99.9612 %
||T1||/||T2|| : 0.0197
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 | 31 | | -0.005094 |
| 2 7 | 2 1 | 32 | | 0.011153 |
| 2 7 | 3 1 | 33 | | -0.006388 |
| 3 6 | 1 1 | 24 | | -0.005096 |
| 3 6 | 2 1 | 25 | | 0.011153 |
| 3 6 | 3 1 | 26 | | -0.006394 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.706941 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.706991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003937
Printed all double excitations greater than 0.199961
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
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 0.4017837176 10.9330911101
2 0.4243157676 11.5462193795
3 1.6777689130 45.6544145061
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.568790337897184
@@ 8 2 -195.546258287902617
@@ 8 3 -194.292805142580818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3025 %
Double Excitation Contribution (+/-): 0.2018 % / 0.4957 %
||T1||/||T2|| : 11.9323
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 | 31 | | 0.703738 |
| 3 6 | 1 1 | 24 | | 0.703738 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022802 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021101 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021101 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2482 %
Double Excitation Contribution (+/-): 0.2138 % / 0.5380 %
||T1||/||T2|| : 11.4899
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 | 31 | | -0.703845 |
| 3 6 | 1 1 | 24 | | 0.703845 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023179 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022947 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022947 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 99.9986 % / 0.0000 %
||T1||/||T2|| : 0.0037
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 | 31 | | 0.000768 |
| 2 7 | 3 1 | 33 | | 0.002400 |
| 3 6 | 1 1 | 24 | | -0.000768 |
| 3 6 | 3 1 | 26 | | -0.002400 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.999993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000744
Printed all double excitations greater than 0.199999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -195.9705740555406237
Iter. 1: Coupled cluster CCSD energy : -195.9666836211784471
Iter. 2: Coupled cluster CCSD energy : -195.9710019125439828
Iter. 3: Coupled cluster CCSD energy : -195.9713485947528113
Iter. 4: Coupled cluster CCSD energy : -195.9713087977992814
Iter. 5: Coupled cluster CCSD energy : -195.9713127584883239
Iter. 6: Coupled cluster CCSD energy : -195.9713119108917567
Iter. 7: Coupled cluster CCSD energy : -195.9713116230111893
Iter. 8: Coupled cluster CCSD energy : -195.9713115351469241
Iter. 9: Coupled cluster CCSD energy : -195.9713115294493093
CCSD energy converged to within 0.10D-07 is -195.971311529449
Final 2-norm of the CC vector function: 2.67549639D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.4947421374
Total RSTAR energy: -195.9705740555
Total CCSD energy: -195.9713115294
+--------------------------------------------+
! 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: 12175
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 0.8093269462 22.0229064848
2 0.9642052647 26.2373599147
3 1.0666735530 29.0256638779
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.161984583237597
@@ 1 2 -195.007106264759841
@@ 1 3 -194.904637976427551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9287 %
Double Excitation Contribution : 2.0713 %
||T1||/||T2|| : 6.8759
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 | 55 | | -0.698832 |
| 7 7 | 1 1 | 62 | | 0.698832 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.048345 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.048345 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.038320 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.038320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197918
Printed all double excitations greater than 0.028784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0237 %
Double Excitation Contribution : 2.9763 %
||T1||/||T2|| : 5.7096
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 | 55 | | 0.672634 |
| 7 7 | 1 1 | 62 | | 0.672634 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.046411 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.065329 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046411 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.044513 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.039850 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.044513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4222 %
Double Excitation Contribution : 98.5778 %
||T1||/||T2|| : 0.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.028086 |
| 3 3 | 1 1 | 34 | | -0.028086 |
| 6 6 | 1 1 | 55 | | 0.077577 |
| 7 7 | 1 1 | 62 | | 0.077577 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.417190 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.417190 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.689790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.023851
Printed all double excitations greater than 0.198573
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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 0.7441513266 20.2493876590
2 0.7786993995 21.1894885444
3 1.1130386460 30.2873222371
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.227160202830561
@@ 1 2 -195.192612129929984
@@ 1 3 -194.858272883438872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5073 %
Double Excitation Contribution (+/-): 0.2648 % / 0.2279 %
||T1||/||T2|| : 14.2110
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 | 55 | | 0.697653 |
| 7 7 | 1 1 | 62 | | 0.697653 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030219 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.016424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3569 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5066 %
||T1||/||T2|| : 12.4298
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 | 55 | | 0.702976 |
| 7 7 | 1 1 | 62 | | -0.702976 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036771 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.024475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4744 %
Double Excitation Contribution (+/-): 99.2528 % / 0.2728 %
||T1||/||T2|| : 0.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.031282 |
| 3 3 | 1 1 | 34 | | -0.031282 |
| 6 6 | 1 1 | 55 | | 0.036917 |
| 7 7 | 1 1 | 62 | | 0.036917 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.987067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.013775
Printed all double excitations greater than 0.199525
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.4071189110 11.0782691069
2 1.1124655220 30.2717267386
3 1.2109010240 32.9502930050
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.564192618428848
@@ 2 2 -194.858846007479855
@@ 2 3 -194.760410505421959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9267 %
Double Excitation Contribution : 3.0733 %
||T1||/||T2|| : 5.6159
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 | 38 | | 0.982402 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046101 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.093436 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.071090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
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 | 15 | | 0.005101 |
| 1 2 | 2 1 | 16 | | -0.004802 |
| 2 1 | 1 2 | 8 | | 0.014125 |
| 5 6 | 2 1 | 39 | | 0.006240 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.315003 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.414183 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.790569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.003441
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1884 %
Double Excitation Contribution : 87.8116 %
||T1||/||T2|| : 0.3726
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 | 39 | | -0.338703 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.678317 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.405613 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.225281 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.275858 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.242494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.069824
Printed all double excitations greater than 0.187416
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.3884948474 10.5714825549
2 1.0614947351 28.8847410726
3 1.1080504069 30.1515853455
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.582816682095029
@@ 2 2 -194.909816794387893
@@ 2 3 -194.863261122575011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.2396 % / 0.6695 %
||T1||/||T2|| : 10.4402
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 | 38 | | 0.991154 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041646 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.028839 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.036474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0784 %
Double Excitation Contribution (+/-): 45.7791 % / 54.1425 %
||T1||/||T2|| : 0.0280
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 | 15 | | 0.022220 |
| 1 2 | 2 1 | 16 | | -0.006473 |
| 2 1 | 1 2 | 8 | | 0.015214 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.537635 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.644815 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.238426 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.378518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.005602
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6254 %
Double Excitation Contribution (+/-): 52.4243 % / 45.9502 %
||T1||/||T2|| : 0.1285
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 | 15 | | -0.064423 |
| 5 6 | 2 1 | 39 | | 0.105801 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.525584 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.687797 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.203433 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.336454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.025498
Printed all double excitations greater than 0.198368
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.4071189111 11.0782691097
2 1.1124655213 30.2717267202
3 1.2109010241 32.9502930072
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.564192618325450
@@ 3 2 -194.858846008157798
@@ 3 3 -194.760410505344169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9267 %
Double Excitation Contribution : 3.0733 %
||T1||/||T2|| : 5.6159
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 | 41 | | 0.982402 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046101 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.071090 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.093436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
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 | 18 | | 0.005102 |
| 1 3 | 2 1 | 19 | | -0.004803 |
| 3 1 | 1 2 | 8 | | 0.014125 |
| 5 7 | 2 1 | 42 | | 0.006240 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.414159 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.314979 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.790593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.003441
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1884 %
Double Excitation Contribution : 87.8116 %
||T1||/||T2|| : 0.3726
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 | 42 | | -0.338703 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.405591 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.678339 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.225286 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.275836 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.242489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.069824
Printed all double excitations greater than 0.187416
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.3884948474 10.5714825554
2 1.0614947351 28.8847410745
3 1.1080504068 30.1515853431
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.582816682079198
@@ 3 2 -194.909816794317464
@@ 3 3 -194.863261122661640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0909 %
Double Excitation Contribution (+/-): 0.2396 % / 0.6695 %
||T1||/||T2|| : 10.4402
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 | 41 | | 0.991154 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.036474 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041646 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.028839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0784 %
Double Excitation Contribution (+/-): 45.7791 % / 54.1425 %
||T1||/||T2|| : 0.0280
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 | 18 | | -0.022220 |
| 1 3 | 2 1 | 19 | | 0.006473 |
| 3 1 | 1 2 | 8 | | -0.015214 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.238469 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.537592 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.644815 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.378561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.005602
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6254 %
Double Excitation Contribution (+/-): 52.4243 % / 45.9502 %
||T1||/||T2|| : 0.1285
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 | 18 | | -0.064423 |
| 5 7 | 2 1 | 42 | | 0.105801 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.525567 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.687797 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.336470 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.203433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.025498
Printed all double excitations greater than 0.198368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.8034599167 21.8632564907
2 0.8093269693 22.0229071118
3 1.0834197672 29.4813515457
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.167851612747626
@@ 4 2 -195.161984560198675
@@ 4 3 -194.887891762257340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5795 %
Double Excitation Contribution : 2.4205 %
||T1||/||T2|| : 6.3493
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 | 31 | | 0.697258 |
| 7 6 | 1 1 | 24 | | -0.697258 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043009 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043009 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043009 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0964 %
Double Excitation Contribution : 2.9036 %
||T1||/||T2|| : 5.7828
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 | 31 | | 0.695857 |
| 7 6 | 1 1 | 24 | | 0.695857 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053321 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042949 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.042949 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053321 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.043472 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.043472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2098 %
Double Excitation Contribution : 99.7902 %
||T1||/||T2|| : 0.0459
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 | 14 | | -0.014058 |
| 3 2 | 1 1 | 7 | | -0.014058 |
| 6 7 | 1 1 | 31 | | 0.029089 |
| 7 6 | 1 1 | 24 | | 0.029089 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.627502 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.487167 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.487167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.009162
Printed all double excitations greater than 0.199790
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.7786993976 21.1894884934
2 0.8030640840 21.8524853349
3 1.0453451486 28.4452884719
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.192612131804253
@@ 4 2 -195.168247445449651
@@ 4 3 -194.925966380801839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3569 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5066 %
||T1||/||T2|| : 12.4298
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 | 31 | | 0.702976 |
| 7 6 | 1 1 | 24 | | 0.702976 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021122 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021122 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.016515 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.016515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2115 %
Double Excitation Contribution (+/-): 0.1397 % / 0.6488 %
||T1||/||T2|| : 11.2170
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 | 31 | | -0.703120 |
| 7 6 | 1 1 | 24 | | 0.703120 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.026355 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.026355 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.022809 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.022809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4672 %
Double Excitation Contribution (+/-): 0.1932 % / 99.3395 %
||T1||/||T2|| : 0.0685
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 | 31 | | -0.048150 |
| 7 6 | 1 1 | 24 | | 0.048150 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.658064 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.484178 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.484178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.013671
Printed all double excitations greater than 0.199532
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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 0.4174601098 11.3596674405
2 0.4511027086 12.2751291228
3 1.1906061212 32.3980406076
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.553851419634356
@@ 5 2 -195.520208820814844
@@ 5 3 -194.780705408218097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4305 %
Double Excitation Contribution : 2.5695 %
||T1||/||T2|| : 6.1578
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 | 56 | | -0.697374 |
| 3 7 | 1 1 | 63 | | 0.697373 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033656 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.068212 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033656 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.068212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2160 %
Double Excitation Contribution : 2.7840 %
||T1||/||T2|| : 5.9093
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 | 56 | | 0.696261 |
| 3 7 | 1 1 | 63 | | 0.696261 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.045878 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.067268 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.045878 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.067268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6443 %
Double Excitation Contribution : 98.3557 %
||T1||/||T2|| : 0.1293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.097672 |
| 5 1 | 1 2 | 15 | | 0.080499 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.612734 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.293133 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.612330 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.292935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.025646
Printed all double excitations greater than 0.198349
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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 0.3747758221 10.1981688887
2 0.4024138871 10.9502388923
3 1.1419829393 31.0749365217
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.596535707314189
@@ 5 2 -195.568897642384854
@@ 5 3 -194.829328590180239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3720 %
Double Excitation Contribution (+/-): 0.1858 % / 0.4422 %
||T1||/||T2|| : 12.5791
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 | 56 | | 0.701983 |
| 3 7 | 1 1 | 63 | | 0.701983 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.018720 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.017151 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022921 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.017151 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022920 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.018720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3019 %
Double Excitation Contribution (+/-): 0.1551 % / 0.5430 %
||T1||/||T2|| : 11.9269
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 | 56 | | -0.703682 |
| 3 7 | 1 1 | 63 | | 0.703681 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.024438 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023027 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.024437 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0717 % / 99.9279 %
||T1||/||T2|| : 0.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 3 1 | 45 | | 0.000499 |
| 2 6 | 1 1 | 56 | | 0.000669 |
| 2 6 | 3 1 | 58 | | 0.001094 |
| 3 7 | 1 1 | 63 | | -0.000668 |
| 3 7 | 3 1 | 65 | | -0.001093 |
| 6 2 | 1 1 | 29 | | -0.000449 |
| 7 3 | 1 1 | 36 | | 0.000447 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.686752 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.686752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.000410
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.4524370576 12.3114386061
2 0.5472402606 14.8911649870
3 1.1156820808 30.3592537555
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.518874471815053
@@ 6 2 -195.424071268825884
@@ 6 3 -194.855629448699148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5144 %
Double Excitation Contribution : 2.4856 %
||T1||/||T2|| : 6.2635
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 | 39 | | 0.946690 |
| 1 6 | 2 1 | 40 | | -0.275293 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.031814 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.072069 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.051147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9096 %
Double Excitation Contribution : 3.0904 %
||T1||/||T2|| : 5.5998
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 | 39 | | 0.272730 |
| 1 6 | 2 1 | 40 | | 0.944086 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.041454 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.086363 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.063682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2531 %
Double Excitation Contribution : 99.7469 %
||T1||/||T2|| : 0.0504
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 | 39 | | 0.013834 |
| 1 6 | 2 1 | 40 | | 0.015184 |
| 2 5 | 1 1 | 32 | | 0.039025 |
| 5 2 | 1 1 | 15 | | 0.022861 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.706804 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.640598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.010062
Printed all double excitations greater than 0.199747
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.4280116782 11.6467902227
2 0.5384830470 14.6528690820
3 1.0934120937 29.7532565827
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.543299851217142
@@ 6 2 -195.432828482467187
@@ 6 3 -194.877899435705217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2797 %
Double Excitation Contribution (+/-): 0.1872 % / 0.5331 %
||T1||/||T2|| : 11.7398
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 | 39 | | 0.974272 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032820 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020047 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1241 %
Double Excitation Contribution (+/-): 0.2137 % / 0.6622 %
||T1||/||T2|| : 10.6382
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 | 40 | | 0.974566 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038153 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024964 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3137 %
Double Excitation Contribution (+/-): 10.9631 % / 88.7231 %
||T1||/||T2|| : 0.0561
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 | 39 | | 0.013717 |
| 2 5 | 1 1 | 32 | | 0.047627 |
| 5 2 | 1 1 | 15 | | -0.021882 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.202639 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.483129 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.322440 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.746022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.011202
Printed all double excitations greater than 0.199686
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.4524370575 12.3114386038
2 0.5472402607 14.8911649892
3 1.1156820806 30.3592537508
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.518874471899949
@@ 7 2 -195.424071268743035
@@ 7 3 -194.855629448871667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5144 %
Double Excitation Contribution : 2.4856 %
||T1||/||T2|| : 6.2635
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 | 42 | | 0.946690 |
| 1 7 | 2 1 | 43 | | -0.275293 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.051147 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.031814 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.072069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9096 %
Double Excitation Contribution : 3.0904 %
||T1||/||T2|| : 5.5998
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 | 42 | | 0.272730 |
| 1 7 | 2 1 | 43 | | 0.944086 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.041454 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.063682 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.086363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2531 %
Double Excitation Contribution : 99.7469 %
||T1||/||T2|| : 0.0504
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 | 42 | | 0.013834 |
| 1 7 | 2 1 | 43 | | 0.015184 |
| 3 5 | 1 1 | 32 | | 0.039025 |
| 5 3 | 1 1 | 18 | | 0.022861 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.706796 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.640606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.010062
Printed all double excitations greater than 0.199747
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.4280116757 11.6467901533
2 0.5384830444 14.6528690114
3 1.0934120953 29.7532566239
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.543299853767337
@@ 7 2 -195.432828485062743
@@ 7 3 -194.877899434191704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2797 %
Double Excitation Contribution (+/-): 0.1872 % / 0.5331 %
||T1||/||T2|| : 11.7398
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 | 42 | | 0.974272 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020047 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027115 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1241 %
Double Excitation Contribution (+/-): 0.2137 % / 0.6622 %
||T1||/||T2|| : 10.6382
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 | 43 | | 0.974566 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024964 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033326 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3137 %
Double Excitation Contribution (+/-): 10.9632 % / 88.7231 %
||T1||/||T2|| : 0.0561
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 | 42 | | 0.013717 |
| 3 5 | 1 1 | 32 | | 0.047627 |
| 5 3 | 1 1 | 18 | | -0.021882 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.483133 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.322441 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.202643 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.746018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.011202
Printed all double excitations greater than 0.199686
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.4174599890 11.3596641520
2 0.4225893816 11.4992420245
3 1.1664633197 31.7410815599
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.553851540485056
@@ 8 2 -195.548722147896314
@@ 8 3 -194.804848209723446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4305 %
Double Excitation Contribution : 2.5695 %
||T1||/||T2|| : 6.1578
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 | 31 | | 0.697373 |
| 3 6 | 1 1 | 24 | | 0.697374 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.055354 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.046516 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.046516 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.055354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5684 %
Double Excitation Contribution : 2.4316 %
||T1||/||T2|| : 6.3344
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 | 31 | | 0.697797 |
| 3 6 | 1 1 | 24 | | -0.697797 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.055324 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043143 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043143 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.055324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0053 %
Double Excitation Contribution : 99.9947 %
||T1||/||T2|| : 0.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.004102 |
| 2 7 | 3 1 | 33 | | -0.002616 |
| 3 6 | 2 1 | 25 | | 0.004102 |
| 3 6 | 3 1 | 26 | | -0.002616 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.618427 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.298378 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.618467 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.298357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.4024137575 10.9502353658
2 0.4250139632 11.5652182477
3 1.1213873349 30.5145016193
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.568897771981909
@@ 8 2 -195.546297566231175
@@ 8 3 -194.849924194507793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3019 %
Double Excitation Contribution (+/-): 0.1551 % / 0.5430 %
||T1||/||T2|| : 11.9269
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 | 31 | | 0.703682 |
| 3 6 | 1 1 | 24 | | 0.703682 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.025213 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022252 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022252 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2455 %
Double Excitation Contribution (+/-): 0.1661 % / 0.5884 %
||T1||/||T2|| : 11.4691
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 | 31 | | -0.703787 |
| 3 6 | 1 1 | 24 | | 0.703787 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.025147 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.023705 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023705 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0218 %
Double Excitation Contribution (+/-): 11.5534 % / 88.4248 %
||T1||/||T2|| : 0.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 32 | | 0.007798 |
| 2 7 | 3 1 | 33 | | -0.005585 |
| 2 7 | 5 1 | 35 | | -0.002980 |
| 3 6 | 2 1 | 25 | | -0.007798 |
| 3 6 | 3 1 | 26 | | 0.005585 |
| 3 6 | 5 1 | 28 | | 0.002980 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.331963 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.583976 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.276160 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.583976 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.276160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.002954
Printed all double excitations greater than 0.199978
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -195.9713115294493093
Iter. 1: Coupled cluster CC3 energy : -195.9805160626334839
Iter. 2: Coupled cluster CC3 energy : -195.9802988615012111
Iter. 3: Coupled cluster CC3 energy : -195.9804184966713194
Iter. 4: Coupled cluster CC3 energy : -195.9804430329229774
Iter. 5: Coupled cluster CC3 energy : -195.9804357800688308
Iter. 6: Coupled cluster CC3 energy : -195.9804360304202078
Iter. 7: Coupled cluster CC3 energy : -195.9804360915668155
Iter. 8: Coupled cluster CC3 energy : -195.9804360637897105
Iter. 9: Coupled cluster CC3 energy : -195.9804360668819925
CC3 energy converged to within 0.10D-07 is -195.980436066882
Final 2-norm of the CC vector function: 1.06525542D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.4947421374
Total RSTAR energy: -195.9713115294
Total CC3 energy: -195.9804360669
+--------------------------------------------+
! 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: 12175
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= 1.066674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8074754596 21.9725249704
2 0.8705457288 23.6887542989
3 0.8868362228 24.1320411889
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.172960607315360
@@ 1 2 -195.109890338074649
@@ 1 3 -195.093599844120348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1303 %
Double Excitation Contribution : 3.8697 %
||T1||/||T2|| : 4.9842
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 | 55 | | -0.692336 |
| 7 7 | 1 1 | 62 | | 0.692336 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051003 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051003 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.088775 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.088775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6047 %
Double Excitation Contribution : 99.3953 %
||T1||/||T2|| : 0.0780
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 | 55 | | -0.052844 |
| 7 7 | 1 1 | 62 | | -0.052844 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.371055 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.371055 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.788860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.015553
Printed all double excitations greater than 0.199394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2629 %
Double Excitation Contribution : 95.7371 %
||T1||/||T2|| : 0.2110
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 | 55 | | -0.145632 |
| 7 7 | 1 1 | 62 | | 0.145632 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.399178 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.399178 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.442489 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.220695 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.442489 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.220695 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.246773 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.246773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.041293
Printed all double excitations greater than 0.195691
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807719 21.979160
2 0.879958 23.944873
3 0.895713 24.373597
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807710 21.978911
2 0.879522 23.933010
3 0.895300 24.362356
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807710 21.978917
2 0.879541 23.933530
3 0.895319 24.362864
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.085117245442291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4127 %
Double Excitation Contribution : 3.5873 %
||T1||/||T2|| : 5.1843
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 | 55 | | -0.693358 |
| 7 7 | 1 1 | 62 | | 0.693358 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051115 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051115 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.082844 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.082844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8299 %
Double Excitation Contribution : 99.1701 %
||T1||/||T2|| : 0.0915
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 | 55 | | -0.062068 |
| 7 7 | 1 1 | 62 | | -0.062068 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.375795 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.375795 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.780785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.018220
Printed all double excitations greater than 0.199168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4248 %
Double Excitation Contribution : 96.5752 %
||T1||/||T2|| : 0.1883
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 | 55 | | -0.130433 |
| 7 7 | 1 1 | 62 | | 0.130433 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.402514 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.402514 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.443102 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.222880 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.443102 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.222880 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.246375 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.246375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.037012
Printed all double excitations greater than 0.196545
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807731 21.979470
2 0.880320 23.954725
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.880320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807731 21.979467
2 0.880284 23.953757
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.100151670516595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4328 %
Double Excitation Contribution : 3.5672 %
||T1||/||T2|| : 5.1993
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 | 55 | | -0.693431 |
| 7 7 | 1 1 | 62 | | 0.693431 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051117 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051117 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.082391 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.082391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8532 %
Double Excitation Contribution : 99.1468 %
||T1||/||T2|| : 0.0928
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 | 55 | | -0.062945 |
| 7 7 | 1 1 | 62 | | -0.062945 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.376154 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.376154 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.780190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.018473
Printed all double excitations greater than 0.199145
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807806 21.981515
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.172630240278750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5216 %
Double Excitation Contribution : 3.4784 %
||T1||/||T2|| : 5.2677
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 | 55 | | -0.693752 |
| 7 7 | 1 1 | 62 | | 0.693752 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051127 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051127 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.080408 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.080408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196491
Printed all double excitations greater than 0.037301
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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= 1.113039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7461240019 20.3030668850
2 0.7790483899 21.1989850556
3 0.8865933379 24.1254319565
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.234312064945044
@@ 1 2 -195.201387676985604
@@ 1 3 -195.093842728950193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2847 %
Double Excitation Contribution (+/-): 0.4635 % / 0.2517 %
||T1||/||T2|| : 11.7815
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 | 55 | | 0.697009 |
| 7 7 | 1 1 | 62 | | 0.697009 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.034108 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.042368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9442 %
Double Excitation Contribution (+/-): 0.1589 % / 0.8969 %
||T1||/||T2|| : 9.6808
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 | 55 | | 0.701495 |
| 7 7 | 1 1 | 62 | | -0.701495 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040656 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.057451 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.024586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6932 %
Double Excitation Contribution (+/-): 97.1158 % / 0.1910 %
||T1||/||T2|| : 0.1664
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 | 55 | | 0.114717 |
| 7 7 | 1 1 | 62 | | 0.114717 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.979924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.032822
Printed all double excitations greater than 0.197288
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746002 20.299759
2 0.779080 21.199852
3 0.900701 24.509329
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.900701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746016 20.300128
2 0.779094 21.200219
3 0.899887 24.487180
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.899887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746015 20.300106
2 0.779093 21.200198
3 0.899934 24.488463
Converged root to diff. -0.000047 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.080501577499035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.4307 % / 0.2508 %
||T1||/||T2|| : 12.0724
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 | 55 | | 0.697122 |
| 7 7 | 1 1 | 62 | | 0.697122 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033898 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.038647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0114 %
Double Excitation Contribution (+/-): 0.1575 % / 0.8311 %
||T1||/||T2|| : 10.0075
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 | 55 | | 0.701736 |
| 7 7 | 1 1 | 62 | | -0.701736 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040516 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.052828 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.022066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1695 %
Double Excitation Contribution (+/-): 97.6348 % / 0.1957 %
||T1||/||T2|| : 0.1489
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 | 55 | | 0.102764 |
| 7 7 | 1 1 | 62 | | 0.102764 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.982359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.029458
Printed all double excitations greater than 0.197819
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= 0.779093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745951 20.298369
2 0.779085 21.199993
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.201350640017239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3325 %
Double Excitation Contribution (+/-): 0.4172 % / 0.2503 %
||T1||/||T2|| : 12.1990
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 | 55 | | 0.697161 |
| 7 7 | 1 1 | 62 | | 0.697161 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033795 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.037019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0352 %
Double Excitation Contribution (+/-): 0.1570 % / 0.8079 %
||T1||/||T2|| : 10.1314
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 | 55 | | 0.701821 |
| 7 7 | 1 1 | 62 | | -0.701821 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040445 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.051056 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.021273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019645
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745933 20.297872
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.234502987280052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3360 %
Double Excitation Contribution (+/-): 0.4138 % / 0.2502 %
||T1||/||T2|| : 12.2308
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 | 55 | | 0.697175 |
| 7 7 | 1 1 | 62 | | 0.697175 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033754 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.036622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016298
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.210901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4108073261 11.1786359875
2 0.8833320903 24.0366888929
3 1.0050339926 27.3483661168
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.569628740755519
@@ 2 2 -195.097103976627949
@@ 2 3 -194.975402074280169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7745 %
Double Excitation Contribution : 4.2255 %
||T1||/||T2|| : 4.7609
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 | 38 | | 0.976427 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.053099 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.113732 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.090314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0176 %
Double Excitation Contribution : 99.9824 %
||T1||/||T2|| : 0.0133
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 | 15 | | 0.006745 |
| 1 2 | 2 1 | 16 | | -0.003108 |
| 2 1 | 1 2 | 8 | | 0.004722 |
| 5 6 | 1 1 | 38 | | 0.006220 |
| 5 6 | 2 1 | 39 | | -0.006639 |
| 5 6 | 3 1 | 40 | | -0.002878 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.203302 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.515817 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.775102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.002650
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7540 %
Double Excitation Contribution : 99.2460 %
||T1||/||T2|| : 0.0872
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 | 15 | | 0.026602 |
| 5 6 | 2 1 | 39 | | -0.078740 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.601157 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.358052 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.316021 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.372264 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.423262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.017367
Printed all double excitations greater than 0.199245
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= 1.005034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410223 11.162735
2 0.896620 24.398275
3 1.017156 27.678235
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= 1.017156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410253 11.163555
2 0.895892 24.378470
3 1.016501 27.660409
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= 1.016501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410251 11.163497
2 0.895931 24.379528
3 1.016536 27.661364
Converged root to diff. -0.000035 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.963899622443449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8641 %
Double Excitation Contribution : 4.1359 %
||T1||/||T2|| : 4.8144
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 | 38 | | 0.976891 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052644 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.112232 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.088783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0162 %
Double Excitation Contribution : 99.9838 %
||T1||/||T2|| : 0.0127
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 | 15 | | 0.006574 |
| 1 2 | 2 1 | 16 | | -0.003137 |
| 2 1 | 1 2 | 8 | | 0.004992 |
| 5 6 | 1 1 | 38 | | 0.005563 |
| 5 6 | 2 1 | 39 | | -0.006222 |
| 5 6 | 3 1 | 40 | | -0.002802 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.210909 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.508564 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.776847 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.200982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.002548
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8337 %
Double Excitation Contribution : 99.1663 %
||T1||/||T2|| : 0.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.027735 |
| 5 6 | 2 1 | 39 | | -0.082955 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.612445 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.367472 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.311135 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.368810 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.405911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.018261
Printed all double excitations greater than 0.199165
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409958 11.155521
2 0.902900 24.569163
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409973 11.155946
2 0.902514 24.558647
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409972 11.155914
2 0.902535 24.559216
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.077901452235778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9099 %
Double Excitation Contribution : 4.0901 %
||T1||/||T2|| : 4.8424
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 | 38 | | 0.977128 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052401 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.111466 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.088006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0156 %
Double Excitation Contribution : 99.9844 %
||T1||/||T2|| : 0.0125
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 | 15 | | 0.006481 |
| 1 2 | 2 1 | 16 | | -0.003158 |
| 2 1 | 1 2 | 8 | | 0.005139 |
| 5 6 | 1 1 | 38 | | 0.005242 |
| 5 6 | 2 1 | 39 | | -0.006008 |
| 5 6 | 3 1 | 40 | | -0.002762 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.214872 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.504815 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.777711 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.201623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.002500
Printed all double excitations greater than 0.199984
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409038 11.130498
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409036 11.130444
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.571399759173914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0663 %
Double Excitation Contribution : 3.9337 %
||T1||/||T2|| : 4.9418
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 | 38 | | 0.977940 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051542 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.108788 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.085323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039667
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.108050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3927514484 10.6873105614
2 0.8565457870 23.3077965034
3 0.8986289345 24.4529371992
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.587684618482626
@@ 2 2 -195.123890279886524
@@ 2 3 -195.081807132369960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7442 %
Double Excitation Contribution (+/-): 0.3361 % / 0.9197 %
||T1||/||T2|| : 8.8672
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 | 38 | | 0.989289 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.051080 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.037285 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution (+/-): 69.2186 % / 30.7537 %
||T1||/||T2|| : 0.0166
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 | 15 | | 0.008375 |
| 2 1 | 1 2 | 8 | | 0.007002 |
| 5 6 | 1 1 | 38 | | -0.007683 |
| 5 6 | 2 1 | 39 | | 0.009131 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.387793 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.798155 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.216119 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.288940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.003328
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3852 %
Double Excitation Contribution (+/-): 30.3161 % / 69.2987 %
||T1||/||T2|| : 0.0622
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 | 15 | | -0.041672 |
| 5 6 | 1 1 | 38 | | -0.021251 |
| 5 6 | 2 1 | 39 | | 0.037378 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.584151 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.526680 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.271877 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.455210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.012413
Printed all double excitations greater than 0.199614
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392163 10.671295
2 0.867849 23.615366
3 0.910036 24.763336
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392191 10.672059
2 0.867274 23.599729
3 0.909455 24.747537
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.909455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392188 10.671984
2 0.867303 23.600527
3 0.909485 24.748343
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.070951180782174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.3283 % / 0.9007 %
||T1||/||T2|| : 8.9648
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 | 38 | | 0.989432 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050382 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.036587 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.044981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution (+/-): 67.4405 % / 32.5317 %
||T1||/||T2|| : 0.0167
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 | 15 | | 0.009140 |
| 2 1 | 1 2 | 8 | | 0.007269 |
| 5 6 | 1 1 | 38 | | -0.006995 |
| 5 6 | 2 1 | 39 | | 0.008773 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.399712 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.787331 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.203308 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.214483 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.297272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.003336
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3981 %
Double Excitation Contribution (+/-): 32.0711 % / 67.5308 %
||T1||/||T2|| : 0.0632
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 | 15 | | -0.042161 |
| 5 6 | 1 1 | 38 | | -0.020605 |
| 5 6 | 2 1 | 39 | | 0.038804 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.579283 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.541277 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.264799 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.449340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.012619
Printed all double excitations greater than 0.199602
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.867303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392083 10.669132
2 0.869405 23.657709
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392093 10.669393
2 0.869301 23.654897
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392093 10.669380
2 0.869307 23.655035
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.111129493700986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7761 %
Double Excitation Contribution (+/-): 0.3268 % / 0.8971 %
||T1||/||T2|| : 8.9835
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 | 38 | | 0.989460 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050253 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.036461 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.044853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution (+/-): 67.1057 % / 32.8665 %
||T1||/||T2|| : 0.0167
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 | 15 | | 0.009288 |
| 2 1 | 1 2 | 8 | | 0.007316 |
| 5 6 | 1 1 | 38 | | -0.006867 |
| 5 6 | 2 1 | 39 | | 0.008672 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.401938 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.785278 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.204138 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.214170 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.298795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.003335
Printed all double excitations greater than 0.199972
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391110 10.642634
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391106 10.642545
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.589329728243200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.3133 % / 0.8632 %
||T1||/||T2|| : 9.1649
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 | 38 | | 0.989715 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.048991 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035236 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.043599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.210901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4108073262 11.1786359883
2 0.8833320904 24.0366888972
3 1.0050339914 27.3483660849
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.569628740727325
@@ 3 2 -195.097103976467906
@@ 3 3 -194.975402075449239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7745 %
Double Excitation Contribution : 4.2255 %
||T1||/||T2|| : 4.7609
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 | 41 | | 0.976427 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.053099 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.090314 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.113732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0176 %
Double Excitation Contribution : 99.9824 %
||T1||/||T2|| : 0.0133
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 | 18 | | 0.006745 |
| 1 3 | 2 1 | 19 | | -0.003108 |
| 3 1 | 1 2 | 8 | | 0.004722 |
| 5 7 | 1 1 | 41 | | 0.006220 |
| 5 7 | 2 1 | 42 | | -0.006639 |
| 5 7 | 3 1 | 43 | | -0.002878 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.515815 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.203301 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.775104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.002650
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7540 %
Double Excitation Contribution : 99.2460 %
||T1||/||T2|| : 0.0872
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 | 18 | | 0.026602 |
| 5 7 | 2 1 | 42 | | -0.078740 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.358008 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.601201 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.316035 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.372221 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.423248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.017367
Printed all double excitations greater than 0.199245
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= 1.005034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410223 11.162735
2 0.896620 24.398275
3 1.017156 27.678235
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= 1.017156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410253 11.163555
2 0.895892 24.378470
3 1.016501 27.660409
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= 1.016501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410251 11.163497
2 0.895931 24.379528
3 1.016536 27.661364
Converged root to diff. -0.000035 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.963899620275981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8641 %
Double Excitation Contribution : 4.1359 %
||T1||/||T2|| : 4.8144
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 | 41 | | 0.976891 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052644 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.088783 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.112232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0162 %
Double Excitation Contribution : 99.9838 %
||T1||/||T2|| : 0.0127
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 | 18 | | 0.006574 |
| 1 3 | 2 1 | 19 | | -0.003137 |
| 3 1 | 1 2 | 8 | | 0.004992 |
| 5 7 | 1 1 | 41 | | 0.005563 |
| 5 7 | 2 1 | 42 | | -0.006222 |
| 5 7 | 3 1 | 43 | | -0.002802 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.508564 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.210909 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.776848 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.200982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.002548
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8337 %
Double Excitation Contribution : 99.1663 %
||T1||/||T2|| : 0.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.027735 |
| 5 7 | 2 1 | 42 | | -0.082955 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.367443 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.612474 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.311144 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.368781 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.405902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.018261
Printed all double excitations greater than 0.199165
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409958 11.155521
2 0.902900 24.569163
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409973 11.155946
2 0.902514 24.558647
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409972 11.155914
2 0.902535 24.559216
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.077901452207072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9099 %
Double Excitation Contribution : 4.0901 %
||T1||/||T2|| : 4.8424
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 | 41 | | 0.977128 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052401 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.088006 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.111466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0156 %
Double Excitation Contribution : 99.9844 %
||T1||/||T2|| : 0.0125
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 | 18 | | 0.006481 |
| 1 3 | 2 1 | 19 | | -0.003158 |
| 3 1 | 1 2 | 8 | | 0.005139 |
| 5 7 | 1 1 | 41 | | 0.005242 |
| 5 7 | 2 1 | 42 | | -0.006008 |
| 5 7 | 3 1 | 43 | | -0.002762 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.504815 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.214872 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.777711 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.201623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.002500
Printed all double excitations greater than 0.199984
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409038 11.130498
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409036 11.130444
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.571399759173829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0663 %
Double Excitation Contribution : 3.9337 %
||T1||/||T2|| : 4.9418
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 | 41 | | 0.977940 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051542 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.085323 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.108788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039667
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.108050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3927514484 10.6873105622
2 0.8565457869 23.3077965004
3 0.8986289345 24.4529372001
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.587684618452784
@@ 3 2 -195.123890279994441
@@ 3 3 -195.081807132338071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7442 %
Double Excitation Contribution (+/-): 0.3361 % / 0.9197 %
||T1||/||T2|| : 8.8672
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 | 41 | | 0.989289 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045681 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.051080 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.037285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution (+/-): 69.2186 % / 30.7537 %
||T1||/||T2|| : 0.0166
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 | 18 | | -0.008375 |
| 3 1 | 1 2 | 8 | | -0.007002 |
| 5 7 | 1 1 | 41 | | 0.007683 |
| 5 7 | 2 1 | 42 | | -0.009131 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.387776 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.798155 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.288957 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.216119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.003328
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3852 %
Double Excitation Contribution (+/-): 30.3161 % / 69.2987 %
||T1||/||T2|| : 0.0622
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 | 18 | | -0.041672 |
| 5 7 | 1 1 | 41 | | -0.021251 |
| 5 7 | 2 1 | 42 | | 0.037378 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.271906 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.584122 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.526680 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.455239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.012413
Printed all double excitations greater than 0.199614
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392163 10.671295
2 0.867849 23.615366
3 0.910036 24.763336
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392191 10.672059
2 0.867274 23.599729
3 0.909455 24.747537
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.909455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392188 10.671984
2 0.867303 23.600527
3 0.909485 24.748343
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.070951180663684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.3283 % / 0.9007 %
||T1||/||T2|| : 8.9648
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 | 41 | | 0.989432 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.044981 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050382 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.036587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution (+/-): 67.4405 % / 32.5317 %
||T1||/||T2|| : 0.0167
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 | 18 | | -0.009140 |
| 3 1 | 1 2 | 8 | | -0.007269 |
| 5 7 | 1 1 | 41 | | 0.006995 |
| 5 7 | 2 1 | 42 | | -0.008773 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.203317 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.399702 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.787331 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.297282 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.214483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.003336
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3981 %
Double Excitation Contribution (+/-): 32.0711 % / 67.5308 %
||T1||/||T2|| : 0.0632
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 | 18 | | -0.042161 |
| 5 7 | 1 1 | 41 | | -0.020605 |
| 5 7 | 2 1 | 42 | | 0.038804 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.264829 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.579253 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.541277 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.449370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.012619
Printed all double excitations greater than 0.199602
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.867303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392083 10.669132
2 0.869405 23.657709
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392093 10.669393
2 0.869301 23.654897
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392093 10.669380
2 0.869307 23.655035
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.111129493700759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7761 %
Double Excitation Contribution (+/-): 0.3268 % / 0.8971 %
||T1||/||T2|| : 8.9835
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 | 41 | | 0.989460 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.044853 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050253 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.036461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution (+/-): 67.1057 % / 32.8665 %
||T1||/||T2|| : 0.0167
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 | 18 | | -0.009288 |
| 3 1 | 1 2 | 8 | | -0.007316 |
| 5 7 | 1 1 | 41 | | 0.006867 |
| 5 7 | 2 1 | 42 | | -0.008672 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.204139 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.401936 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.785278 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.298797 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.214170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.003335
Printed all double excitations greater than 0.199972
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391110 10.642634
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391106 10.642545
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.589329728243030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.3133 % / 0.8632 %
||T1||/||T2|| : 9.1649
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 | 41 | | 0.989715 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.043599 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.048991 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021694
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.083420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8031823510 21.8557035444
2 0.8074476835 21.9717691454
3 0.8859556031 24.1080783087
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.177253715858825
@@ 4 2 -195.172988383373223
@@ 4 3 -195.094480463788415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0469 %
Double Excitation Contribution : 3.9531 %
||T1||/||T2|| : 4.9292
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 | 31 | | 0.691726 |
| 7 6 | 1 1 | 24 | | -0.691726 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046949 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046949 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046949 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046949 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.063843 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.063843 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.063843 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8348 %
Double Excitation Contribution : 6.1652 %
||T1||/||T2|| : 3.9013
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 | 31 | | 0.684020 |
| 7 6 | 1 1 | 24 | | 0.684020 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056699 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056699 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.067911 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.108872 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.108872 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3743 %
Double Excitation Contribution : 97.6257 %
||T1||/||T2|| : 0.1560
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 | 31 | | 0.108694 |
| 7 6 | 1 1 | 24 | | 0.108694 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.652439 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.476053 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.476053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.030818
Printed all double excitations greater than 0.197611
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803232 21.857053
2 0.807722 21.979234
3 0.895756 24.374754
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803231 21.857038
2 0.807712 21.978965
3 0.895298 24.362285
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803231 21.857039
2 0.807713 21.978978
3 0.895319 24.362870
Converged root to diff. -0.000021 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.085117047053643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2350 %
Double Excitation Contribution : 3.7650 %
||T1||/||T2|| : 5.0558
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 | 31 | | 0.692406 |
| 7 6 | 1 1 | 24 | | -0.692406 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046865 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046865 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046865 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046865 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.060206 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.060206 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.060206 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.060206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4063 %
Double Excitation Contribution : 5.5937 %
||T1||/||T2|| : 4.1082
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 | 31 | | 0.686106 |
| 7 6 | 1 1 | 24 | | 0.686106 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056749 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056749 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.063949 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.099940 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.099940 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8554 %
Double Excitation Contribution : 98.1446 %
||T1||/||T2|| : 0.1375
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 | 31 | | 0.096005 |
| 7 6 | 1 1 | 24 | | 0.096005 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.652275 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.477645 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.477645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.027243
Printed all double excitations greater than 0.198136
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= 0.807713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803245 21.857409
2 0.807805 21.981495
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.172630952293559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2959 %
Double Excitation Contribution : 3.7041 %
||T1||/||T2|| : 5.0987
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 | 31 | | 0.692626 |
| 7 6 | 1 1 | 24 | | -0.692626 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046823 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046823 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046823 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046823 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.058997 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.058997 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.058997 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.058997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5998 %
Double Excitation Contribution : 5.4002 %
||T1||/||T2|| : 4.1854
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 | 31 | | 0.686810 |
| 7 6 | 1 1 | 24 | | 0.686810 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056758 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056758 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.062464 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.096743 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.096743 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.062464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046477
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803245 21.857411
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.177190951363741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2959 %
Double Excitation Contribution : 3.7041 %
||T1||/||T2|| : 5.0987
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 | 31 | | 0.692626 |
| 7 6 | 1 1 | 24 | | -0.692626 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046823 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046823 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046823 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046823 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.058997 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.058997 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.058997 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.058997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038492
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.045345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7790622963 21.1993634695
2 0.8009892773 21.7960269715
3 0.8428638819 22.9354929275
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.201373770532683
@@ 4 2 -195.179446789623597
@@ 4 3 -195.137572184964881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9673 %
Double Excitation Contribution (+/-): 0.1584 % / 0.8743 %
||T1||/||T2|| : 9.7895
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 | 31 | | 0.701578 |
| 7 6 | 1 1 | 24 | | 0.701578 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023954 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023954 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.039812 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.039812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4556 %
Double Excitation Contribution (+/-): 0.1641 % / 2.3803 %
||T1||/||T2|| : 6.1889
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 | 31 | | -0.696852 |
| 7 6 | 1 1 | 24 | | 0.696852 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.049320 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.082107 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.082107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2622 %
Double Excitation Contribution (+/-): 0.1492 % / 81.5885 %
||T1||/||T2|| : 0.4727
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 | 31 | | -0.301731 |
| 7 6 | 1 1 | 24 | | 0.301731 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.617661 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.430008 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.430008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.085469
Printed all double excitations greater than 0.180818
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.842864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779080 21.199852
2 0.801535 21.810885
3 0.853029 23.212096
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779080 21.199858
2 0.801525 21.810602
3 0.852546 23.198955
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779080 21.199846
2 0.801525 21.810615
3 0.852569 23.199581
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.127867141646504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0194 %
Double Excitation Contribution (+/-): 0.1574 % / 0.8232 %
||T1||/||T2|| : 10.0486
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 | 31 | | 0.701765 |
| 7 6 | 1 1 | 24 | | 0.701765 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023821 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023821 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.037015 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.037015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0125 %
Double Excitation Contribution (+/-): 0.1626 % / 1.8249 %
||T1||/||T2|| : 7.0225
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 | 31 | | -0.698844 |
| 7 6 | 1 1 | 24 | | 0.698844 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029211 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029211 |
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.034380 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.069622 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.069622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198003
Printed all double excitations greater than 0.028196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2704 %
Double Excitation Contribution (+/-): 0.1537 % / 87.5760 %
||T1||/||T2|| : 0.3740
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 | 31 | | -0.247338 |
| 7 6 | 1 1 | 24 | | 0.247338 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.636763 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.447497 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.447497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.070058
Printed all double excitations greater than 0.187328
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= 0.801525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779086 21.200012
2 0.801615 21.813056
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.178820992163509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0306 %
Double Excitation Contribution (+/-): 0.1571 % / 0.8123 %
||T1||/||T2|| : 10.1075
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 | 31 | | 0.701805 |
| 7 6 | 1 1 | 24 | | 0.701805 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023783 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023783 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.036401 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.036401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1046 %
Double Excitation Contribution (+/-): 0.1623 % / 1.7331 %
||T1||/||T2|| : 7.1945
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 | 31 | | -0.699173 |
| 7 6 | 1 1 | 24 | | 0.699173 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029186 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029186 |
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.031530 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.067283 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.067283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027534
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779066 21.199452
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.201370515108295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0306 %
Double Excitation Contribution (+/-): 0.1571 % / 0.8123 %
||T1||/||T2|| : 10.1075
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 | 31 | | 0.701805 |
| 7 6 | 1 1 | 24 | | 0.701805 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023783 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023783 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.036401 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.036401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019691
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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= 1.190606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4202489408 11.4355553909
2 0.4537404863 12.3469067057
3 0.9228544186 25.1121461557
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.560187126119246
@@ 5 2 -195.526695580532163
@@ 5 3 -195.057581648235242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7716 %
Double Excitation Contribution : 3.2284 %
||T1||/||T2|| : 5.4750
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 | 56 | | -0.695007 |
| 3 7 | 1 1 | 63 | | 0.695000 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.041310 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.079694 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.041307 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.079695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196745
Printed all double excitations greater than 0.035935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4245 %
Double Excitation Contribution : 3.5755 %
||T1||/||T2|| : 5.1931
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 | 56 | | 0.693431 |
| 3 7 | 1 1 | 63 | | 0.693434 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.056543 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.079397 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.056542 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.079398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0075 %
Double Excitation Contribution : 99.9925 %
||T1||/||T2|| : 0.0087
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 | 56 | | -0.004284 |
| 2 6 | 2 1 | 57 | | 0.003175 |
| 2 6 | 3 1 | 58 | | -0.002709 |
| 3 7 | 1 1 | 63 | | 0.004285 |
| 3 7 | 2 1 | 64 | | -0.003176 |
| 3 7 | 3 1 | 65 | | 0.002708 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.626620 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.299272 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.626618 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.299278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419737 11.421618
2 0.453083 12.329011
3 0.941493 25.619333
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419767 11.422433
2 0.453121 12.330059
3 0.940311 25.587165
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419764 11.422371
2 0.453118 12.329979
3 0.940387 25.589219
Converged root to diff. -0.000075 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.040049550506154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8238 %
Double Excitation Contribution : 3.1762 %
||T1||/||T2|| : 5.5212
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 | 56 | | -0.695191 |
| 3 7 | 1 1 | 63 | | 0.695191 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040599 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.078799 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040599 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.078799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4923 %
Double Excitation Contribution : 3.5077 %
||T1||/||T2|| : 5.2449
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 | 56 | | 0.693675 |
| 3 7 | 1 1 | 63 | | 0.693675 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.055528 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.078384 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.055528 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.078384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0067 %
Double Excitation Contribution : 99.9933 %
||T1||/||T2|| : 0.0082
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 | 56 | | -0.003733 |
| 2 6 | 2 1 | 57 | | 0.003228 |
| 2 6 | 3 1 | 58 | | -0.002690 |
| 3 7 | 1 1 | 63 | | 0.003733 |
| 3 7 | 2 1 | 64 | | -0.003228 |
| 3 7 | 3 1 | 65 | | 0.002690 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.625906 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.299413 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.625906 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.299413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
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= 0.453118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419084 11.403843
2 0.452270 12.306897
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= 0.452270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419082 11.403811
2 0.452269 12.306858
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 -195.528167357505708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9029 %
Double Excitation Contribution : 3.0971 %
||T1||/||T2|| : 5.5936
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 | 56 | | -0.695475 |
| 3 7 | 1 1 | 63 | | 0.695475 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039559 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.077436 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039559 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.077436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5932 %
Double Excitation Contribution : 3.4068 %
||T1||/||T2|| : 5.3248
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 | 56 | | 0.694038 |
| 3 7 | 1 1 | 63 | | 0.694038 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.054062 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.076869 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.054062 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.076869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036915
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419047 11.402862
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.561388578522639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9073 %
Double Excitation Contribution : 3.0927 %
||T1||/||T2|| : 5.5977
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 | 56 | | -0.695491 |
| 3 7 | 1 1 | 63 | | 0.695491 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039508 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.077367 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039508 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.077367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035172
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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= 1.141983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3790116048 10.3134303989
2 0.4059962461 11.0477198401
3 0.9072816494 24.6883895473
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.601424462057849
@@ 5 2 -195.574439820793003
@@ 5 3 -195.073154417523227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2127 %
Double Excitation Contribution (+/-): 0.2376 % / 0.5497 %
||T1||/||T2|| : 11.2260
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 | 56 | | 0.701429 |
| 3 7 | 1 1 | 63 | | 0.701429 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.023053 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020727 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026997 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020727 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026997 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.023053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1238 %
Double Excitation Contribution (+/-): 0.1909 % / 0.6853 %
||T1||/||T2|| : 10.6360
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 | 56 | | -0.703041 |
| 3 7 | 1 1 | 63 | | 0.703041 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.029537 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.027252 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.029537 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.027252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0030 %
Double Excitation Contribution (+/-): 0.0448 % / 99.9522 %
||T1||/||T2|| : 0.0055
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 | 56 | | 0.003674 |
| 2 6 | 3 1 | 58 | | 0.001115 |
| 3 7 | 1 1 | 63 | | -0.003674 |
| 3 7 | 3 1 | 65 | | -0.001115 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.693446 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.693446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.001096
Printed all double excitations greater than 0.199997
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.907282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378467 10.298607
2 0.405495 11.034091
3 0.922791 25.110426
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378514 10.299884
2 0.405529 11.034995
3 0.921846 25.084702
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378511 10.299806
2 0.405526 11.034918
3 0.921904 25.086278
Converged root to diff. -0.000058 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.058532303110155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2250 %
Double Excitation Contribution (+/-): 0.2333 % / 0.5418 %
||T1||/||T2|| : 11.3150
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 | 56 | | 0.701471 |
| 3 7 | 1 1 | 63 | | 0.701471 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022680 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020427 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026695 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020427 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026695 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.1882 % / 0.6753 %
||T1||/||T2|| : 10.7148
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 | 56 | | -0.703086 |
| 3 7 | 1 1 | 63 | | 0.703086 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.029160 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026948 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.029160 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0026 %
Double Excitation Contribution (+/-): 0.0466 % / 99.9508 %
||T1||/||T2|| : 0.0051
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 | 56 | | 0.003356 |
| 2 6 | 3 1 | 58 | | 0.001109 |
| 3 7 | 1 1 | 63 | | -0.003356 |
| 3 7 | 3 1 | 65 | | -0.001109 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.692928 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.692928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.001011
Printed all double excitations greater than 0.199997
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= 0.405526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377604 10.275114
2 0.404713 11.012789
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= 0.404713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377602 10.275066
2 0.404711 11.012743
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 -195.575725207134127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2453 %
Double Excitation Contribution (+/-): 0.2263 % / 0.5284 %
||T1||/||T2|| : 11.4675
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 | 56 | | 0.701542 |
| 3 7 | 1 1 | 63 | | 0.701542 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022074 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019935 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026175 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019935 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026175 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.1834 % / 0.6568 %
||T1||/||T2|| : 10.8633
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 | 56 | | -0.703169 |
| 3 7 | 1 1 | 63 | | 0.703169 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.028473 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026389 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.028473 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377567 10.274110
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.602869445709416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2462 %
Double Excitation Contribution (+/-): 0.2260 % / 0.5278 %
||T1||/||T2|| : 11.4743
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 | 56 | | 0.701545 |
| 3 7 | 1 1 | 63 | | 0.701545 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022051 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019915 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026153 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019915 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026153 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017364
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.115682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4544530068 12.3662953726
2 0.5486120097 14.9284921789
3 0.8778766776 23.8882395635
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.525983060112452
@@ 6 2 -195.431824057155154
@@ 6 3 -195.102559389269487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8947 %
Double Excitation Contribution : 3.1053 %
||T1||/||T2|| : 5.5860
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 | 39 | | 0.946050 |
| 1 6 | 2 1 | 40 | | -0.266088 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035638 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.084687 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.062057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6384 %
Double Excitation Contribution : 4.3616 %
||T1||/||T2|| : 4.6827
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 | 39 | | 0.261652 |
| 1 6 | 2 1 | 40 | | 0.940472 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.059794 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.067129 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.101766 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.077637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0497 %
Double Excitation Contribution : 99.9503 %
||T1||/||T2|| : 0.0223
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 | 39 | | 0.013896 |
| 1 6 | 2 1 | 40 | | -0.005517 |
| 1 6 | 4 1 | 42 | | 0.005692 |
| 2 5 | 1 1 | 32 | | 0.012032 |
| 5 2 | 1 1 | 15 | | 0.007808 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.572973 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.779504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004459
Printed all double excitations greater than 0.199950
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= 0.877877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454074 12.355973
2 0.548318 14.920484
3 0.895125 24.357599
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= 0.895125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454097 12.356615
2 0.548338 14.921036
3 0.893984 24.326544
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= 0.893984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454095 12.356561
2 0.548336 14.920978
3 0.894056 24.328492
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.086380393621653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9373 %
Double Excitation Contribution : 3.0627 %
||T1||/||T2|| : 5.6260
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 | 39 | | 0.946036 |
| 1 6 | 2 1 | 40 | | -0.266931 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035410 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.083820 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.061222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.035001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7609 %
Double Excitation Contribution : 4.2391 %
||T1||/||T2|| : 4.7529
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 | 39 | | 0.262749 |
| 1 6 | 2 1 | 40 | | 0.940818 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.056774 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.064377 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100702 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.076602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0527 %
Double Excitation Contribution : 99.9473 %
||T1||/||T2|| : 0.0230
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 | 39 | | 0.014713 |
| 1 6 | 4 1 | 42 | | 0.005274 |
| 2 5 | 1 1 | 32 | | 0.013035 |
| 5 2 | 1 1 | 15 | | 0.008776 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.589153 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.767824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.004592
Printed all double excitations greater than 0.199947
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= 0.548336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453665 12.344856
2 0.547981 14.911311
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= 0.547981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453665 12.344842
2 0.547980 14.911297
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 -195.432455978093458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9919 %
Double Excitation Contribution : 3.0081 %
||T1||/||T2|| : 5.6784
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 | 39 | | 0.946027 |
| 1 6 | 2 1 | 40 | | -0.267983 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035096 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.082694 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9060 %
Double Excitation Contribution : 4.0940 %
||T1||/||T2|| : 4.8400
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 | 39 | | 0.264077 |
| 1 6 | 2 1 | 40 | | 0.941217 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.053330 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.061165 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.099313 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.075251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040467
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453565 12.342141
Converged root to diff. 0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.526870721033248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0048 %
Double Excitation Contribution : 2.9952 %
||T1||/||T2|| : 5.6909
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 | 39 | | 0.946078 |
| 1 6 | 2 1 | 40 | | -0.268039 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035020 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.082426 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.059913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196982
Printed all double excitations greater than 0.034614
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.093412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4305466972 11.7157715989
2 0.5408906233 14.7183825652
3 0.8608150533 23.4239691479
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.549889369642386
@@ 6 2 -195.439545443616311
@@ 6 3 -195.119621013624737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0986 %
Double Excitation Contribution (+/-): 0.2318 % / 0.6695 %
||T1||/||T2|| : 10.4854
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 | 39 | | 0.974112 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.038806 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.024682 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.032537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7373 %
Double Excitation Contribution (+/-): 0.3208 % / 0.9418 %
||T1||/||T2|| : 8.8430
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 | 40 | | 0.973638 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.031229 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.023924 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.045484 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.031085 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.040376 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.026439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4630 %
Double Excitation Contribution (+/-): 7.5004 % / 92.0367 %
||T1||/||T2|| : 0.0682
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 | 39 | | 0.039841 |
| 1 6 | 2 1 | 40 | | 0.051825 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.373949 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.332169 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.268946 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.790533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.013608
Printed all double excitations greater than 0.199536
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= 0.860815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430159 11.705211
2 0.540531 14.708586
3 0.876677 23.855593
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= 0.876677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430198 11.706287
2 0.540551 14.709151
3 0.875682 23.828511
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= 0.875682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430196 11.706218
2 0.540548 14.709060
3 0.875744 23.830219
Converged root to diff. -0.000063 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.104691595672904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1116 %
Double Excitation Contribution (+/-): 0.2286 % / 0.6598 %
||T1||/||T2|| : 10.5623
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 | 39 | | 0.974100 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.038370 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.024284 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.032132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.3089 % / 0.9151 %
||T1||/||T2|| : 8.9830
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 | 40 | | 0.973717 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.029718 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.022917 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.044957 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.030612 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.039869 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.024935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3907 %
Double Excitation Contribution (+/-): 8.4607 % / 91.1487 %
||T1||/||T2|| : 0.0626
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 | 39 | | 0.036522 |
| 1 6 | 2 1 | 40 | | 0.046674 |
| 2 5 | 1 1 | 32 | | 0.013244 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.353523 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.347692 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.285605 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.786961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.012501
Printed all double excitations greater than 0.199609
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= 0.540548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429737 11.693737
2 0.540120 14.697413
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= 0.540120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429736 11.693713
2 0.540119 14.697381
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.440317226487451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1265 %
Double Excitation Contribution (+/-): 0.2249 % / 0.6486 %
||T1||/||T2|| : 10.6528
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 | 39 | | 0.974078 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037863 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023834 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8205 %
Double Excitation Contribution (+/-): 0.2957 % / 0.8838 %
||T1||/||T2|| : 9.1533
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 | 40 | | 0.973804 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.027988 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.021722 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.044300 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.030008 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.039231 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.023300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021721
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429613 11.690364
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429613 11.690357
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 -195.550823330181942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1309 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6453 %
||T1||/||T2|| : 10.6801
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 | 39 | | 0.974095 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037713 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023702 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018645
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.115682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4544530068 12.3662953725
2 0.5486120097 14.9284921789
3 0.8778766776 23.8882395640
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.525983060114612
@@ 7 2 -195.431824057155950
@@ 7 3 -195.102559389250615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8947 %
Double Excitation Contribution : 3.1053 %
||T1||/||T2|| : 5.5860
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 | 42 | | 0.946050 |
| 1 7 | 2 1 | 43 | | -0.266088 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.062057 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035638 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.084687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196870
Printed all double excitations greater than 0.035243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6384 %
Double Excitation Contribution : 4.3616 %
||T1||/||T2|| : 4.6827
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 | 42 | | 0.261652 |
| 1 7 | 2 1 | 43 | | 0.940472 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.067129 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.059794 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.077637 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.101766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0497 %
Double Excitation Contribution : 99.9503 %
||T1||/||T2|| : 0.0223
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 | 42 | | 0.013896 |
| 1 7 | 2 1 | 43 | | -0.005517 |
| 1 7 | 4 1 | 45 | | 0.005692 |
| 3 5 | 1 1 | 32 | | 0.012032 |
| 5 3 | 1 1 | 18 | | 0.007808 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.572969 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.779508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004459
Printed all double excitations greater than 0.199950
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= 0.877877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454074 12.355973
2 0.548318 14.920484
3 0.895125 24.357599
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= 0.895125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454097 12.356615
2 0.548338 14.921036
3 0.893984 24.326544
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= 0.893984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454095 12.356561
2 0.548336 14.920978
3 0.894056 24.328492
Converged root to diff. -0.000072 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.086380393661813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9373 %
Double Excitation Contribution : 3.0627 %
||T1||/||T2|| : 5.6260
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 | 42 | | 0.946036 |
| 1 7 | 2 1 | 43 | | -0.266931 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.061222 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035410 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.083820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.035001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7609 %
Double Excitation Contribution : 4.2391 %
||T1||/||T2|| : 4.7529
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 | 42 | | 0.262749 |
| 1 7 | 2 1 | 43 | | 0.940818 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.064377 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.056774 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.076602 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0527 %
Double Excitation Contribution : 99.9473 %
||T1||/||T2|| : 0.0230
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 | 42 | | 0.014713 |
| 1 7 | 4 1 | 45 | | 0.005274 |
| 3 5 | 1 1 | 32 | | 0.013035 |
| 5 3 | 1 1 | 18 | | 0.008776 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.589152 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.767825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.004592
Printed all double excitations greater than 0.199947
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= 0.548336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453665 12.344856
2 0.547981 14.911311
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= 0.547981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453665 12.344842
2 0.547980 14.911297
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 -195.432455978093486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9919 %
Double Excitation Contribution : 3.0081 %
||T1||/||T2|| : 5.6784
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 | 42 | | 0.946027 |
| 1 7 | 2 1 | 43 | | -0.267983 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060163 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035096 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.082694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9060 %
Double Excitation Contribution : 4.0940 %
||T1||/||T2|| : 4.8400
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 | 42 | | 0.264077 |
| 1 7 | 2 1 | 43 | | 0.941217 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.061165 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.053330 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.075251 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.099313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195863
Printed all double excitations greater than 0.040467
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453565 12.342141
Converged root to diff. 0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.526870721033220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0048 %
Double Excitation Contribution : 2.9952 %
||T1||/||T2|| : 5.6909
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 | 42 | | 0.946078 |
| 1 7 | 2 1 | 43 | | -0.268039 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.059913 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035020 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.082426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196982
Printed all double excitations greater than 0.034614
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.093412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4305466972 11.7157715990
2 0.5408906233 14.7183825657
3 0.8608150531 23.4239691448
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.549889369639715
@@ 7 2 -195.439545443600451
@@ 7 3 -195.119621013737572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0986 %
Double Excitation Contribution (+/-): 0.2318 % / 0.6695 %
||T1||/||T2|| : 10.4854
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 | 42 | | 0.974112 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.024682 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.032537 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.038806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7373 %
Double Excitation Contribution (+/-): 0.3208 % / 0.9418 %
||T1||/||T2|| : 8.8430
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 | 43 | | 0.973638 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.023924 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.026439 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.031229 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.031085 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.040376 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.045484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4630 %
Double Excitation Contribution (+/-): 7.5004 % / 92.0367 %
||T1||/||T2|| : 0.0682
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 | 42 | | 0.039841 |
| 1 7 | 2 1 | 43 | | 0.051825 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.332167 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.268946 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.373947 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.790535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.013608
Printed all double excitations greater than 0.199536
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= 0.860815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430159 11.705211
2 0.540531 14.708586
3 0.876677 23.855593
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= 0.876677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430198 11.706287
2 0.540551 14.709151
3 0.875682 23.828511
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= 0.875682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430196 11.706218
2 0.540548 14.709060
3 0.875744 23.830219
Converged root to diff. -0.000063 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.104691595664860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1116 %
Double Excitation Contribution (+/-): 0.2286 % / 0.6598 %
||T1||/||T2|| : 10.5623
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 | 42 | | 0.974100 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.024284 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.032132 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.038370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.3089 % / 0.9151 %
||T1||/||T2|| : 8.9830
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 | 43 | | 0.973717 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.022917 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.024935 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.029718 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.030612 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.039869 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.044957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3907 %
Double Excitation Contribution (+/-): 8.4607 % / 91.1487 %
||T1||/||T2|| : 0.0626
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 | 42 | | 0.036522 |
| 1 7 | 2 1 | 43 | | 0.046674 |
| 3 5 | 1 1 | 32 | | 0.013244 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.347693 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.285605 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.353523 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.786960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.012501
Printed all double excitations greater than 0.199609
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= 0.540548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429737 11.693737
2 0.540120 14.697413
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= 0.540120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429736 11.693713
2 0.540119 14.697381
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.440317226489043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1265 %
Double Excitation Contribution (+/-): 0.2249 % / 0.6486 %
||T1||/||T2|| : 10.6528
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 | 42 | | 0.974078 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023834 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031654 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8205 %
Double Excitation Contribution (+/-): 0.2957 % / 0.8838 %
||T1||/||T2|| : 9.1533
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 | 43 | | 0.973804 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.021722 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.023300 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.027988 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.030008 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.039231 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.044300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021721
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429613 11.690364
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429613 11.690357
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 -195.550823330182652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1309 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6453 %
||T1||/||T2|| : 10.6801
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 | 42 | | 0.974095 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023702 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031513 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018645
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.166463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4201969789 11.4341414378
2 0.4255568918 11.5799920859
3 0.9246963429 25.1622674629
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.560239087943415
@@ 8 2 -195.554879175084977
@@ 8 3 -195.055739724029337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7771 %
Double Excitation Contribution : 3.2229 %
||T1||/||T2|| : 5.4798
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 | 31 | | 0.695023 |
| 3 6 | 1 1 | 24 | | 0.695023 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.065091 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.055744 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.055744 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.065091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9479 %
Double Excitation Contribution : 3.0521 %
||T1||/||T2|| : 5.6360
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 | 31 | | 0.695563 |
| 3 6 | 1 1 | 24 | | -0.695564 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065406 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052106 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052106 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.065406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196924
Printed all double excitations greater than 0.034940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0074 %
Double Excitation Contribution : 99.9926 %
||T1||/||T2|| : 0.0086
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 | 31 | | -0.004224 |
| 2 7 | 2 1 | 32 | | 0.003181 |
| 2 7 | 3 1 | 33 | | -0.002705 |
| 3 6 | 1 1 | 24 | | -0.004223 |
| 3 6 | 2 1 | 25 | | 0.003181 |
| 3 6 | 3 1 | 26 | | -0.002705 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.626517 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.299290 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.626576 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.299286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
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= 0.924696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419740 11.421703
2 0.425083 11.567104
3 0.941377 25.616173
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= 0.941377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419767 11.422433
2 0.425111 11.567856
3 0.940318 25.587367
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= 0.940318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419765 11.422377
2 0.425109 11.567798
3 0.940386 25.589206
Converged root to diff. -0.000068 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.040050027165847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8238 %
Double Excitation Contribution : 3.1762 %
||T1||/||T2|| : 5.5212
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 | 31 | | 0.695191 |
| 3 6 | 1 1 | 24 | | 0.695191 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.064368 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.055031 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.055031 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.064368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9922 %
Double Excitation Contribution : 3.0078 %
||T1||/||T2|| : 5.6786
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 | 31 | | 0.695723 |
| 3 6 | 1 1 | 24 | | -0.695723 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.064663 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.051399 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.051399 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.064663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0067 %
Double Excitation Contribution : 99.9933 %
||T1||/||T2|| : 0.0082
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 | 31 | | -0.003733 |
| 2 7 | 2 1 | 32 | | 0.003228 |
| 2 7 | 3 1 | 33 | | -0.002690 |
| 3 6 | 1 1 | 24 | | -0.003733 |
| 3 6 | 2 1 | 25 | | 0.003228 |
| 3 6 | 3 1 | 26 | | -0.002690 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.625871 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.299410 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.625943 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.299414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
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= 0.425109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419052 11.402983
2 0.424370 11.547690
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= 0.424370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419051 11.402956
2 0.424369 11.547662
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 -195.556067301506175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9068 %
Double Excitation Contribution : 3.0932 %
||T1||/||T2|| : 5.5972
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 | 31 | | 0.695489 |
| 3 6 | 1 1 | 24 | | 0.695489 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.063095 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053782 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053782 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0709 %
Double Excitation Contribution : 2.9291 %
||T1||/||T2|| : 5.7567
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 | 31 | | 0.696006 |
| 3 6 | 1 1 | 24 | | -0.696006 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.063361 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050176 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.050176 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034229
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419044 11.402762
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.561392247174183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9068 %
Double Excitation Contribution : 3.0932 %
||T1||/||T2|| : 5.5972
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 | 31 | | 0.695489 |
| 3 6 | 1 1 | 24 | | 0.695489 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.063095 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053782 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053782 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035175
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.121387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4059480934 11.0464095392
2 0.4281008997 11.6492180612
3 0.8752852907 23.8177243395
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.574487973468109
@@ 8 2 -195.552335167223248
@@ 8 3 -195.105150776146189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1251 %
Double Excitation Contribution (+/-): 0.1907 % / 0.6842 %
||T1||/||T2|| : 10.6440
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 | 31 | | 0.703046 |
| 3 6 | 1 1 | 24 | | 0.703046 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029859 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026855 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.026855 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.2057 % / 0.7462 %
||T1||/||T2|| : 10.2008
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 | 31 | | -0.703078 |
| 3 6 | 1 1 | 24 | | 0.703078 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029845 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.028583 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.028583 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0496 %
Double Excitation Contribution (+/-): 29.5445 % / 70.4059 %
||T1||/||T2|| : 0.0223
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 | 31 | | -0.013661 |
| 2 7 | 2 1 | 32 | | 0.005025 |
| 2 7 | 3 1 | 33 | | -0.005455 |
| 3 6 | 1 1 | 24 | | 0.013661 |
| 3 6 | 2 1 | 25 | | -0.005025 |
| 3 6 | 3 1 | 26 | | 0.005455 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.537118 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.528342 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.246590 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.528342 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.246590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.004454
Printed all double excitations greater than 0.199950
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= 0.875285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405438 11.032536
2 0.427627 11.636315
3 0.892819 24.294834
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= 0.892819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405489 11.033913
2 0.427677 11.637680
3 0.891673 24.263645
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= 0.891673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405486 11.033822
2 0.427674 11.637590
3 0.891748 24.265695
Converged root to diff. -0.000075 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.088688162129017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1389 %
Double Excitation Contribution (+/-): 0.1877 % / 0.6733 %
||T1||/||T2|| : 10.7301
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 | 31 | | 0.703095 |
| 3 6 | 1 1 | 24 | | 0.703095 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029495 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026483 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.026483 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0637 %
Double Excitation Contribution (+/-): 0.2024 % / 0.7339 %
||T1||/||T2|| : 10.2860
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 | 31 | | -0.703134 |
| 3 6 | 1 1 | 24 | | 0.703134 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029466 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.028197 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.028197 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0432 %
Double Excitation Contribution (+/-): 26.1618 % / 73.7950 %
||T1||/||T2|| : 0.0208
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 | 31 | | -0.012308 |
| 2 7 | 2 1 | 32 | | 0.005261 |
| 2 7 | 3 1 | 33 | | -0.005472 |
| 3 6 | 1 1 | 24 | | 0.012308 |
| 3 6 | 2 1 | 25 | | -0.005261 |
| 3 6 | 3 1 | 26 | | 0.005472 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.505189 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.540280 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.252734 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.540280 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.252734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.004155
Printed all double excitations greater than 0.199957
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= 0.427674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404741 11.013569
2 0.426982 11.618780
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= 0.426982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404740 11.013528
2 0.426981 11.618740
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.553455228700471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1589 %
Double Excitation Contribution (+/-): 0.1836 % / 0.6575 %
||T1||/||T2|| : 10.8578
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 | 31 | | 0.703166 |
| 3 6 | 1 1 | 24 | | 0.703166 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028962 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.025945 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025945 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.028962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0861 %
Double Excitation Contribution (+/-): 0.1979 % / 0.7161 %
||T1||/||T2|| : 10.4125
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 | 31 | | -0.703214 |
| 3 6 | 1 1 | 24 | | 0.703214 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028919 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027632 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027632 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404692 11.012243
Converged root to diff. 0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.575743578785392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1589 %
Double Excitation Contribution (+/-): 0.1836 % / 0.6575 %
||T1||/||T2|| : 10.8578
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 | 31 | | 0.703166 |
| 3 6 | 1 1 | 24 | | 0.703166 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028962 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.025945 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025945 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.028962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018342
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -195.4947421374
Total MP2 energy: -195.9690012790
Total CC2 energy: -195.9705740555
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8131463 | 22.12684 | 178464.983 | 98.46 |
| ^1Ag | 2 | 0.9587281 | 26.08832 | 210416.505 | 97.64 |
| ^1Ag | 3 | 1.3382437 | 36.41546 | 293710.532 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7470242 | 20.32756 | 163952.858 | 99.54 |
| ^3Ag | 2 | 0.7813548 | 21.26175 | 171487.557 | 99.44 |
| ^3Ag | 3 | 1.2616280 | 34.33064 | 276895.339 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4010229 | 10.91239 | 88014.352 | 96.93 |
| ^1B3u | 2 | 1.2696790 | 34.54972 | 278662.333 | 96.87 |
| ^1B3u | 3 | 1.3378102 | 36.40367 | 293615.398 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3829348 | 10.42019 | 84044.466 | 99.00 |
| ^3B3u | 2 | 1.2281900 | 33.42075 | 269556.540 | 99.11 |
| ^3B3u | 3 | 1.3246876 | 36.04658 | 290735.326 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4010231 | 10.91239 | 88014.406 | 96.93 |
| ^1B2u | 2 | 1.2696792 | 34.54973 | 278662.374 | 96.87 |
| ^1B2u | 3 | 1.3378103 | 36.40367 | 293615.423 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3829347 | 10.42018 | 84044.451 | 99.00 |
| ^3B2u | 2 | 1.2281900 | 33.42075 | 269556.552 | 99.11 |
| ^3B2u | 3 | 1.3246883 | 36.04660 | 290735.481 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8064213 | 21.94384 | 176989.024 | 98.19 |
| ^1B1g | 2 | 0.8131458 | 22.12682 | 178464.876 | 97.97 |
| ^1B1g | 3 | 1.5532596 | 42.26634 | 340901.072 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7813539 | 21.26172 | 171487.352 | 99.44 |
| ^3B1g | 2 | 0.8066938 | 21.95125 | 177048.816 | 99.37 |
| ^3B1g | 3 | 1.5532578 | 42.26630 | 340900.683 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4172542 | 11.35406 | 91576.708 | 97.75 |
| ^1B1u | 2 | 0.4503341 | 12.25421 | 98836.914 | 97.49 |
| ^1B1u | 3 | 1.2980599 | 35.32201 | 284891.209 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3748873 | 10.20120 | 82278.247 | 99.37 |
| ^3B1u | 2 | 0.4017837 | 10.93309 | 88181.332 | 99.30 |
| ^3B1u | 3 | 1.2473485 | 33.94208 | 273761.358 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4515559 | 12.28746 | 99105.063 | 97.77 |
| ^1B2g | 2 | 0.5453823 | 14.84061 | 119697.588 | 97.20 |
| ^1B2g | 3 | 1.3498327 | 36.73082 | 296254.030 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4272123 | 11.62504 | 93762.268 | 99.29 |
| ^3B2g | 2 | 0.5365163 | 14.59935 | 117751.707 | 99.11 |
| ^3B2g | 3 | 1.3285732 | 36.15232 | 291588.108 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4515559 | 12.28746 | 99105.055 | 97.77 |
| ^1B3g | 2 | 0.5453822 | 14.84060 | 119697.557 | 97.20 |
| ^1B3g | 3 | 1.3498325 | 36.73081 | 296253.998 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4272123 | 11.62504 | 93762.269 | 99.29 |
| ^3B3g | 2 | 0.5365153 | 14.59932 | 117751.503 | 99.11 |
| ^3B3g | 3 | 1.3285758 | 36.15239 | 291588.671 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4172542 | 11.35406 | 91576.712 | 97.75 |
| ^1Au | 2 | 0.4223028 | 11.49144 | 92684.742 | 97.83 |
| ^1Au | 3 | 1.6775966 | 45.64973 | 368189.896 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4017837 | 10.93309 | 88181.333 | 99.30 |
| ^3Au | 2 | 0.4243158 | 11.54622 | 93126.546 | 99.25 |
| ^3Au | 3 | 1.6777689 | 45.65441 | 368227.710 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.1574277562
2 ^1Ag -195.0118459070
3 ^1Ag -194.6323303911
1 ^3Ag -195.2235498626
2 ^3Ag -195.1892192461
3 ^3Ag -194.7089460473
1 ^1B3u -195.5695511556
2 ^1B3u -194.7008950302
3 ^1B3u -194.6327638525
1 ^3B3u -195.5876392877
2 ^3B3u -194.7423840780
3 ^3B3u -194.6458864295
1 ^1B2u -195.5695509122
2 ^1B2u -194.7008948475
3 ^1B2u -194.6327637395
1 ^3B2u -195.5876393567
2 ^3B2u -194.7423840215
3 ^3B2u -194.6458857238
1 ^1B1g -195.1641527197
2 ^1B1g -195.1574282425
3 ^1B1g -194.4173144681
1 ^3B1g -195.1892201827
2 ^3B1g -195.1638802842
3 ^3B1g -194.4173162400
1 ^1B1u -195.5533198669
2 ^1B1u -195.5202399362
3 ^1B1u -194.6725141854
1 ^3B1u -195.5956867737
2 ^3B1u -195.5687903391
3 ^3B1u -194.7232255160
1 ^1B2g -195.5190181598
2 ^1B2g -195.4251917115
3 ^1B2g -194.6207413626
1 ^3B2g -195.5433617268
2 ^3B2g -195.4340577964
3 ^3B2g -194.6420008674
1 ^1B3g -195.5190181973
2 ^1B3g -195.4251918497
3 ^1B3g -194.6207415063
1 ^3B3g -195.5433617213
2 ^3B3g -195.4340587245
3 ^3B3g -194.6419983003
1 ^1Au -195.5533198511
2 ^1Au -195.5482712954
3 ^1Au -194.2929774355
1 ^3Au -195.5687903379
2 ^3Au -195.5462582879
3 ^3Au -194.2928051426
Total SCF energy: -195.4947421374
Total RSTAR energy: -195.9705740555
Total CCSD energy: -195.9713115294
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8093269 | 22.02291 | 177626.732 | 97.93 |
| ^1Ag | 2 | 0.9642053 | 26.23736 | 211618.593 | 97.02 |
| ^1Ag | 3 | 1.0666736 | 29.02566 | 234107.783 | 1.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7441513 | 20.24939 | 163322.337 | 99.51 |
| ^3Ag | 2 | 0.7786994 | 21.18949 | 170904.762 | 99.36 |
| ^3Ag | 3 | 1.1130386 | 30.28732 | 244283.744 | 0.47 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4071189 | 11.07827 | 89352.272 | 96.93 |
| ^1B3u | 2 | 1.1124655 | 30.27173 | 244157.958 | 0.03 |
| ^1B3u | 3 | 1.2109010 | 32.95029 | 265762.053 | 12.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3884948 | 10.57148 | 85264.763 | 99.09 |
| ^3B3u | 2 | 1.0614947 | 28.88474 | 232971.164 | 0.08 |
| ^3B3u | 3 | 1.1080504 | 30.15159 | 243188.952 | 1.63 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4071189 | 11.07827 | 89352.272 | 96.93 |
| ^1B2u | 2 | 1.1124655 | 30.27173 | 244157.958 | 0.03 |
| ^1B2u | 3 | 1.2109010 | 32.95029 | 265762.053 | 12.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3884948 | 10.57148 | 85264.763 | 99.09 |
| ^3B2u | 2 | 1.0614947 | 28.88474 | 232971.164 | 0.08 |
| ^3B2u | 3 | 1.1080504 | 30.15159 | 243188.952 | 1.63 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8034599 | 21.86326 | 176339.067 | 97.58 |
| ^1B1g | 2 | 0.8093270 | 22.02291 | 177626.737 | 97.10 |
| ^1B1g | 3 | 1.0834198 | 29.48135 | 237783.152 | 0.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7786994 | 21.18949 | 170904.762 | 99.36 |
| ^3B1g | 2 | 0.8030641 | 21.85249 | 176252.192 | 99.21 |
| ^3B1g | 3 | 1.0453451 | 28.44529 | 229426.739 | 0.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4174601 | 11.35967 | 91621.903 | 97.43 |
| ^1B1u | 2 | 0.4511027 | 12.27513 | 99005.600 | 97.22 |
| ^1B1u | 3 | 1.1906061 | 32.39804 | 261307.837 | 1.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3747758 | 10.19817 | 82253.785 | 99.37 |
| ^3B1u | 2 | 0.4024139 | 10.95024 | 88319.639 | 99.30 |
| ^3B1u | 3 | 1.1419829 | 31.07494 | 250636.282 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4524371 | 12.31144 | 99298.456 | 97.51 |
| ^1B2g | 2 | 0.5472403 | 14.89116 | 120105.353 | 96.91 |
| ^1B2g | 3 | 1.1156821 | 30.35925 | 244863.911 | 0.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4280117 | 11.64679 | 93937.704 | 99.28 |
| ^3B2g | 2 | 0.5384830 | 14.65287 | 118183.367 | 99.12 |
| ^3B2g | 3 | 1.0934121 | 29.75326 | 239976.214 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4524371 | 12.31144 | 99298.456 | 97.51 |
| ^1B3g | 2 | 0.5472403 | 14.89116 | 120105.353 | 96.91 |
| ^1B3g | 3 | 1.1156821 | 30.35925 | 244863.911 | 0.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4280117 | 11.64679 | 93937.704 | 99.28 |
| ^3B3g | 2 | 0.5384830 | 14.65287 | 118183.367 | 99.12 |
| ^3B3g | 3 | 1.0934121 | 29.75326 | 239976.214 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4174600 | 11.35966 | 91621.876 | 97.43 |
| ^1Au | 2 | 0.4225894 | 11.49924 | 92747.648 | 97.57 |
| ^1Au | 3 | 1.1664633 | 31.74108 | 256009.105 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4024138 | 10.95024 | 88319.610 | 99.30 |
| ^3Au | 2 | 0.4250140 | 11.56522 | 93279.782 | 99.25 |
| ^3Au | 3 | 1.1213873 | 30.51450 | 246116.070 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.1619845832
2 ^1Ag -195.0071062648
3 ^1Ag -194.9046379764
1 ^3Ag -195.2271602028
2 ^3Ag -195.1926121299
3 ^3Ag -194.8582728834
1 ^1B3u -195.5641926184
2 ^1B3u -194.8588460075
3 ^1B3u -194.7604105054
1 ^3B3u -195.5828166821
2 ^3B3u -194.9098167944
3 ^3B3u -194.8632611226
1 ^1B2u -195.5641926183
2 ^1B2u -194.8588460082
3 ^1B2u -194.7604105053
1 ^3B2u -195.5828166821
2 ^3B2u -194.9098167943
3 ^3B2u -194.8632611227
1 ^1B1g -195.1678516127
2 ^1B1g -195.1619845602
3 ^1B1g -194.8878917623
1 ^3B1g -195.1926121318
2 ^3B1g -195.1682474454
3 ^3B1g -194.9259663808
1 ^1B1u -195.5538514196
2 ^1B1u -195.5202088208
3 ^1B1u -194.7807054082
1 ^3B1u -195.5965357073
2 ^3B1u -195.5688976424
3 ^3B1u -194.8293285902
1 ^1B2g -195.5188744718
2 ^1B2g -195.4240712688
3 ^1B2g -194.8556294487
1 ^3B2g -195.5432998512
2 ^3B2g -195.4328284825
3 ^3B2g -194.8778994357
1 ^1B3g -195.5188744719
2 ^1B3g -195.4240712687
3 ^1B3g -194.8556294489
1 ^3B3g -195.5432998538
2 ^3B3g -195.4328284851
3 ^3B3g -194.8778994342
1 ^1Au -195.5538515405
2 ^1Au -195.5487221479
3 ^1Au -194.8048482097
1 ^3Au -195.5688977720
2 ^3Au -195.5462975662
3 ^3Au -194.8499241945
Total SCF energy: -195.4947421374
Total RSTAR energy: -195.9713115294
Total CC3 energy: -195.9804360669
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8078058 | 21.98151 | 177292.884 | 96.52 |
| ^1Ag | 2 | 0.8802844 | 23.95376 | 193200.092 | 0.85 |
| ^1Ag | 3 | 0.8953188 | 24.36286 | 196499.766 | 3.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7459331 | 20.29787 | 163713.386 | 99.34 |
| ^3Ag | 2 | 0.7790854 | 21.19999 | 170989.485 | 99.04 |
| ^3Ag | 3 | 0.8999345 | 24.48846 | 197512.788 | 2.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4090363 | 11.13044 | 89773.092 | 96.07 |
| ^1B3u | 2 | 0.9025346 | 24.55922 | 198083.450 | 0.02 |
| ^1B3u | 3 | 1.0165364 | 27.66136 | 223103.959 | 0.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3911063 | 10.64254 | 85837.919 | 98.82 |
| ^3B3u | 2 | 0.8693066 | 23.65504 | 190790.738 | 0.03 |
| ^3B3u | 3 | 0.9094849 | 24.74834 | 199608.858 | 0.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4090363 | 11.13044 | 89773.092 | 96.07 |
| ^1B2u | 2 | 0.9025346 | 24.55922 | 198083.450 | 0.02 |
| ^1B2u | 3 | 1.0165364 | 27.66136 | 223103.960 | 0.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3911063 | 10.64254 | 85837.919 | 98.82 |
| ^3B2u | 2 | 0.8693066 | 23.65504 | 190790.738 | 0.03 |
| ^3B2u | 3 | 0.9094849 | 24.74834 | 199608.858 | 0.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8032451 | 21.85741 | 176291.924 | 96.30 |
| ^1B1g | 2 | 0.8078051 | 21.98150 | 177292.728 | 94.60 |
| ^1B1g | 3 | 0.8953190 | 24.36287 | 196499.810 | 1.86 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7790656 | 21.19945 | 170985.123 | 99.03 |
| ^3B1g | 2 | 0.8016151 | 21.81306 | 175934.171 | 98.10 |
| ^3B1g | 3 | 0.8525689 | 23.19958 | 187117.249 | 12.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4190475 | 11.40286 | 91970.292 | 96.91 |
| ^1B1u | 2 | 0.4522687 | 12.30686 | 99261.507 | 96.59 |
| ^1B1u | 3 | 0.9403865 | 25.58922 | 206390.982 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3775666 | 10.27411 | 82866.294 | 99.25 |
| ^3B1u | 2 | 0.4047109 | 11.01274 | 88823.766 | 99.16 |
| ^3B1u | 3 | 0.9219038 | 25.08628 | 202334.487 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4535653 | 12.34214 | 99546.086 | 97.00 |
| ^1B2g | 2 | 0.5479801 | 14.91130 | 120267.727 | 95.91 |
| ^1B2g | 3 | 0.8940557 | 24.32849 | 196222.537 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4296127 | 11.69036 | 94289.096 | 99.13 |
| ^3B2g | 2 | 0.5401188 | 14.69738 | 118542.382 | 98.82 |
| ^3B2g | 3 | 0.8757445 | 23.83022 | 192203.693 | 0.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4535653 | 12.34214 | 99546.086 | 97.00 |
| ^1B3g | 2 | 0.5479801 | 14.91130 | 120267.727 | 95.91 |
| ^1B3g | 3 | 0.8940557 | 24.32849 | 196222.537 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4296127 | 11.69036 | 94289.096 | 99.13 |
| ^3B3g | 2 | 0.5401188 | 14.69738 | 118542.382 | 98.82 |
| ^3B3g | 3 | 0.8757445 | 23.83022 | 192203.693 | 0.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4190438 | 11.40276 | 91969.487 | 96.91 |
| ^1Au | 2 | 0.4243688 | 11.54766 | 93138.177 | 97.07 |
| ^1Au | 3 | 0.9403860 | 25.58921 | 206390.878 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4046925 | 11.01224 | 88819.734 | 99.16 |
| ^3Au | 2 | 0.4269808 | 11.61874 | 93711.461 | 99.09 |
| ^3Au | 3 | 0.8917479 | 24.26569 | 195716.041 | 0.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.1726302403
2 ^1Ag -195.1001516705
3 ^1Ag -195.0851172454
1 ^3Ag -195.2345029873
2 ^3Ag -195.2013506400
3 ^3Ag -195.0805015775
1 ^1B3u -195.5713997592
2 ^1B3u -195.0779014522
3 ^1B3u -194.9638996224
1 ^3B3u -195.5893297282
2 ^3B3u -195.1111294937
3 ^3B3u -195.0709511808
1 ^1B2u -195.5713997592
2 ^1B2u -195.0779014522
3 ^1B2u -194.9638996203
1 ^3B2u -195.5893297282
2 ^3B2u -195.1111294937
3 ^3B2u -195.0709511807
1 ^1B1g -195.1771909514
2 ^1B1g -195.1726309523
3 ^1B1g -195.0851170471
1 ^3B1g -195.2013705151
2 ^3B1g -195.1788209922
3 ^3B1g -195.1278671416
1 ^1B1u -195.5613885785
2 ^1B1u -195.5281673575
3 ^1B1u -195.0400495505
1 ^3B1u -195.6028694457
2 ^3B1u -195.5757252071
3 ^3B1u -195.0585323031
1 ^1B2g -195.5268707210
2 ^1B2g -195.4324559781
3 ^1B2g -195.0863803936
1 ^3B2g -195.5508233302
2 ^3B2g -195.4403172265
3 ^3B2g -195.1046915957
1 ^1B3g -195.5268707210
2 ^1B3g -195.4324559781
3 ^1B3g -195.0863803937
1 ^3B3g -195.5508233302
2 ^3B3g -195.4403172265
3 ^3B3g -195.1046915957
1 ^1Au -195.5613922472
2 ^1Au -195.5560673015
3 ^1Au -195.0400500272
1 ^3Au -195.5757435788
2 ^3Au -195.5534552287
3 ^3Au -195.0886881621
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12427.371 3602.487
Date and time (Linux) : Wed Oct 9 12:21:09 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 27 minutes 8 seconds
Total wall time used in DALTON: 1 hour 0 minutes 3 seconds
Date and time (Linux) : Wed Oct 9 12:21:09 2019
Host name : nazare090.cluster
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