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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-30.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 12:01:35 2019
Host name : nazare087.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 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 1.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
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: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.940426 0.000000 1.000000 0.000000
IC 23.940426 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21109.86 MHz ( 0.704149 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384509 -1.713452 -0.797572
Huckel EHT eigenvalues for symmetry : 2
-0.780948
Huckel EHT eigenvalues for symmetry : 3
-0.780948
Huckel EHT eigenvalues for symmetry : 5
-26.383495 -1.489650 -0.601723
Huckel EHT eigenvalues for symmetry : 6
-0.679052
Huckel EHT eigenvalues for symmetry : 7
-0.679052
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 12:01:35 2019
Host name : nazare087.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 -198.636219772 1.53D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002452
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.712588520 3.11D-01 -7.64D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001876
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.715962703 6.21D-02 -3.37D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002643
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.716282966 1.96D-02 -3.20D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002216
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.716304402 4.87D-03 -2.14D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002362
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.716305505 5.55D-04 -1.10D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002317
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.716305522 4.96D-05 -1.68D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002320
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.716305522 2.89D-06 -1.31D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002320
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.716305522 4.66D-07 -6.54D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.716305521784 4.66D-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 -26.44160319 -1.69815258 -0.68962328 0.67927685 0.98599109
2.06763077 2.14286019 3.19768988 3.79659548 7.10597273
7.25279343 8.72005458 8.89018575 9.17489394 13.23789845
22.08618773
2 B3u -0.78204896 0.79949600 1.92401028 3.78329176 7.09335065
7.32920935 8.60940886 8.84471716
3 B2u -0.78204896 0.79949600 1.92401028 3.78329176 7.09335065
7.32920935 8.60940886 8.84471716
4 B1g 2.14286019 7.25279343 8.72005458
5 B1u -26.44143461 -1.53578787 -0.01784864 0.76535453 1.18692611
2.27298326 3.15794789 3.40144988 4.68011363 7.33260015
7.61487847 8.81066301 9.02288785 10.53030813 14.23932780
22.17671016
6 B2g -0.69284876 0.93771531 2.62622812 3.97093251 7.33501119
7.44835043 8.98786867 9.14401413
7 B3g -0.69284876 0.93771531 2.62622812 3.97093251 7.33501119
7.44835043 8.98786867 9.14401413
8 Au 2.27298326 7.33260015 8.81066301
E(LUMO) : -0.01784864 au (symmetry 5)
- E(HOMO) : -0.68962328 au (symmetry 1)
------------------------------------------
gap : 0.67177464 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.166 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.716305521784
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -225.716305521784
@ Final gradient norm: 0.000000465828
Date and time (Linux) : Wed Oct 9 12:01:35 2019
Host name : nazare087.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 0.7037 -0.0035 0.0056 0.0337 -0.0040 0.0883 0.0000
2 F :s -0.0122 0.6710 0.1409 -0.2255 0.0399 0.5241 0.0000
3 F :s 0.0039 0.0042 -0.0036 -0.5043 0.1071 -0.0832 -0.0000
4 F :s 0.0014 -0.0198 0.0445 2.0770 -0.2361 -0.0659 -0.0000
5 F :pz -0.0014 -0.0455 0.6122 -0.0346 -0.1239 -0.4725 -0.0000
6 F :pz 0.0004 -0.0181 0.0363 -0.1357 -1.0945 0.2087 0.0000
7 F :pz 0.0005 0.0058 0.0151 0.2212 0.9590 0.2809 -0.0000
8 F :dxx 0.0010 0.0005 0.0003 -0.0502 0.0095 -0.0111 0.0046
9 F :dyy 0.0010 0.0005 0.0003 -0.0502 0.0095 -0.0111 -0.0046
10 F :dzz 0.0008 0.0011 -0.0027 -0.0509 0.0102 -0.0186 0.0000
11 F :dxx 0.0017 0.0007 0.0012 -0.3559 0.0515 0.0880 -0.3521
12 F :dyy 0.0017 0.0007 0.0012 -0.3559 0.0515 0.0880 0.3521
13 F :dzz 0.0015 0.0077 -0.0208 -0.3789 0.1594 -0.4151 -0.0000
14 F :fxxz 0.0001 0.0018 -0.0036 0.0112 0.0750 -0.0154 0.0036
15 F :fyyz 0.0001 0.0018 -0.0036 0.0112 0.0750 -0.0154 -0.0036
16 F :fzzz 0.0001 0.0004 0.0000 0.0116 0.0699 -0.0120 -0.0000
Orbital 8 9 10 11 12 13
1 F :s -0.6327 -0.1122 0.0295 0.0000 -0.0000 -0.0670
2 F :s -2.8980 -0.4613 0.1555 0.0000 -0.0000 -0.2539
3 F :s 0.9540 0.1161 -0.0677 -0.0000 0.0000 0.1059
4 F :s -0.7272 -0.0561 0.1390 -0.0000 0.0000 -0.0591
5 F :pz 0.1333 -2.4100 -0.3292 0.0000 -0.0000 0.2040
6 F :pz -0.2706 3.9849 0.4634 -0.0000 -0.0000 -1.0015
7 F :pz 0.0536 0.0994 -0.0161 -0.0000 0.0000 0.1264
8 F :dxx 0.1361 0.0182 -0.0109 -0.0091 -0.4084 -0.2152
9 F :dyy 0.1361 0.0182 -0.0109 0.0091 0.4084 -0.2152
10 F :dzz 0.1313 0.0259 -0.0118 0.0000 -0.0000 0.4897
11 F :dxx 0.8349 0.0165 -0.0676 -0.0025 0.1987 0.1918
12 F :dyy 0.8349 0.0165 -0.0676 0.0025 -0.1987 0.1918
13 F :dzz 0.6472 0.1957 -0.0825 -0.0000 0.0000 -0.1678
14 F :fxxz 0.0193 -0.2922 0.2562 -0.3529 0.0098 0.1210
15 F :fyyz 0.0193 -0.2922 0.2562 0.3529 -0.0098 0.1210
16 F :fzzz 0.0105 -0.2694 -0.1941 -0.0000 0.0000 0.1202
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6915 -0.2601 0.1359 -2.4446 0.1325 -0.0000 0.0488
2 F :px -0.0033 -0.8437 -0.2654 4.0617 0.0032 0.0000 0.4335
3 F :px -0.0104 0.9052 0.0818 0.2206 -0.0472 0.0000 -0.0945
4 F :dxz -0.0015 -0.0024 -0.0138 0.0096 0.0723 -0.0000 0.7944
5 F :dxz -0.0090 0.0003 0.6704 0.0334 0.0157 0.0000 -0.3566
6 F :fxxx -0.0004 0.0606 0.0227 -0.2979 -0.1322 -0.1443 -0.0643
7 F :fxyy -0.0004 0.0606 0.0227 -0.2979 -0.1322 0.4330 -0.0643
8 F :fxzz 0.0026 0.0577 0.0080 -0.2795 0.4167 0.0000 -0.1356
Orbital 8
1 F :px 0.0447
2 F :px 3.1875
3 F :px -0.4153
4 F :dxz -0.1379
5 F :dxz 0.0724
6 F :fxxx -0.5265
7 F :fxyy -0.5265
8 F :fxzz -0.5682
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6915 -0.2601 0.1359 -2.4446 0.1325 0.0000 0.0488
2 F :py -0.0033 -0.8437 -0.2654 4.0617 0.0032 -0.0000 0.4335
3 F :py -0.0104 0.9052 0.0818 0.2206 -0.0472 0.0000 -0.0945
4 F :dyz -0.0015 -0.0024 -0.0138 0.0096 0.0723 -0.0000 0.7944
5 F :dyz -0.0090 0.0003 0.6704 0.0334 0.0157 0.0000 -0.3566
6 F :fxxy -0.0004 0.0606 0.0227 -0.2979 -0.1322 0.4330 -0.0643
7 F :fyyy -0.0004 0.0606 0.0227 -0.2979 -0.1322 -0.1443 -0.0643
8 F :fyzz 0.0026 0.0577 0.0080 -0.2795 0.4167 0.0000 -0.1356
Orbital 8
1 F :py 0.0447
2 F :py 3.1875
3 F :py -0.4153
4 F :dyz -0.1379
5 F :dyz 0.0724
6 F :fxxy -0.5265
7 F :fyyy -0.5265
8 F :fyzz -0.5682
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0093 0.0183 0.8168
2 F :dxy 0.7041 0.0049 -0.3974
3 F :fxyz -0.0073 0.7058 -0.0196
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0011 0.0016 0.0385 -0.0685 0.0000 -0.1018
2 F :s -0.0122 0.7191 -0.1598 -0.0847 -0.4382 0.0000 -0.3751
3 F :s 0.0040 0.0044 -0.0094 -0.3127 -0.6073 -0.0000 -0.2786
4 F :s 0.0006 0.0051 -0.1005 1.0605 3.9315 0.0000 2.4157
5 F :pz -0.0012 0.0650 0.7274 -0.2259 0.0428 0.0000 -0.8246
6 F :pz 0.0004 -0.0029 -0.0479 -0.6499 0.6385 -0.0000 1.4442
7 F :pz 0.0007 -0.0104 0.2117 0.9385 -1.7907 -0.0000 -1.1111
8 F :dxx 0.0010 0.0011 -0.0021 -0.0349 -0.0438 0.0015 -0.0174
9 F :dyy 0.0010 0.0011 -0.0021 -0.0349 -0.0438 -0.0015 -0.0174
10 F :dzz 0.0008 -0.0002 0.0001 -0.0293 -0.0573 -0.0000 -0.0038
11 F :dxx 0.0018 0.0022 -0.0065 -0.2070 -0.4624 -0.3581 -0.4853
12 F :dyy 0.0018 0.0022 -0.0065 -0.2070 -0.4624 0.3581 -0.4853
13 F :dzz 0.0016 -0.0011 0.0014 -0.2433 -0.4562 -0.0000 0.2930
14 F :fxxz 0.0001 -0.0001 0.0041 0.0437 -0.0395 -0.0015 -0.1098
15 F :fyyz 0.0001 -0.0001 0.0041 0.0437 -0.0395 0.0015 -0.1098
16 F :fzzz 0.0001 0.0003 0.0047 0.0449 -0.0436 0.0000 -0.0963
Orbital 8 9 10 11 12
1 F :s -0.6049 0.1506 0.0000 0.1338 0.0000
2 F :s -2.7889 0.7867 0.0000 0.3491 0.0000
3 F :s 1.0586 -0.2555 0.0000 -0.1349 -0.0000
4 F :s -1.7415 0.5634 -0.0000 -0.2362 0.0000
5 F :pz -0.6670 -2.3803 -0.0000 0.3627 -0.0000
6 F :pz 1.0076 3.8895 0.0000 0.5424 -0.0000
7 F :pz 0.5060 0.1687 0.0000 -0.1738 -0.0000
8 F :dxx 0.1421 -0.0190 0.0161 -0.0955 0.4106
9 F :dyy 0.1421 -0.0190 -0.0161 -0.0955 -0.4106
10 F :dzz 0.1331 -0.0456 -0.0000 0.1123 -0.0000
11 F :dxx 0.9015 -0.1831 -0.0033 0.0284 -0.2104
12 F :dyy 0.9015 -0.1831 0.0033 0.0284 0.2104
13 F :dzz 0.7938 -0.4783 0.0000 -0.0195 -0.0000
14 F :fxxz -0.0780 -0.2173 -0.3537 0.0884 0.0159
15 F :fyyz -0.0780 -0.2173 0.3537 0.0884 -0.0159
16 F :fzzz -0.0737 -0.2953 -0.0000 -0.3049 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7390 -0.1857 -0.0186 -2.5056 0.0000 -0.0794 -0.0910
2 F :px -0.0078 -0.9236 0.1849 4.1574 0.0000 -0.2417 3.1491
3 F :px 0.0017 1.2015 -0.2590 0.0549 -0.0000 0.0918 -0.5073
4 F :dxz -0.0004 0.0048 0.0089 0.0006 -0.0000 -0.1446 -0.4007
5 F :dxz 0.0014 0.0211 0.7721 0.0202 0.0000 0.0162 0.2388
6 F :fxxx 0.0003 0.0638 -0.0159 -0.2913 -0.1444 -0.0592 -0.5029
7 F :fxyy 0.0003 0.0638 -0.0159 -0.2913 0.4331 -0.0592 -0.5029
8 F :fxzz 0.0015 0.0648 0.0014 -0.3050 -0.0000 0.4890 -0.4970
Orbital 8
1 F :px 0.0436
2 F :px -1.6401
3 F :px 0.1511
4 F :dxz -0.7227
5 F :dxz 0.4523
6 F :fxxx 0.2947
7 F :fxyy 0.2947
8 F :fxzz 0.1567
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7390 -0.1857 -0.0186 -2.5056 0.0000 -0.0794 -0.0910
2 F :py -0.0078 -0.9236 0.1849 4.1574 0.0000 -0.2417 3.1491
3 F :py 0.0017 1.2015 -0.2590 0.0549 -0.0000 0.0918 -0.5073
4 F :dyz -0.0004 0.0048 0.0089 0.0006 -0.0000 -0.1446 -0.4007
5 F :dyz 0.0014 0.0211 0.7721 0.0202 0.0000 0.0162 0.2388
6 F :fxxy 0.0003 0.0638 -0.0159 -0.2913 0.4331 -0.0592 -0.5029
7 F :fyyy 0.0003 0.0638 -0.0159 -0.2913 -0.1444 -0.0592 -0.5029
8 F :fyzz 0.0015 0.0648 0.0014 -0.3050 -0.0000 0.4890 -0.4970
Orbital 8
1 F :py 0.0436
2 F :py -1.6401
3 F :py 0.1511
4 F :dyz -0.7227
5 F :dyz 0.4523
6 F :fxxy 0.2947
7 F :fyyy 0.2947
8 F :fyzz 0.1567
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0029 -0.0322 -0.8211
2 F :dxy 0.7162 0.0066 0.4207
3 F :fxyz 0.0030 0.7075 -0.0317
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 12:01:35 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4416
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4414
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 : -199.2627323684629630
Iter. 1: Coupled cluster CC2 energy : -199.2627188586054103
Iter. 2: Coupled cluster CC2 energy : -199.2720357153952762
Iter. 3: Coupled cluster CC2 energy : -199.2742541303713324
Iter. 4: Coupled cluster CC2 energy : -199.2742070840463384
Iter. 5: Coupled cluster CC2 energy : -199.2741972111196560
Iter. 6: Coupled cluster CC2 energy : -199.2742069356988850
Iter. 7: Coupled cluster CC2 energy : -199.2742074581339011
Iter. 8: Coupled cluster CC2 energy : -199.2742072359519909
Iter. 9: Coupled cluster CC2 energy : -199.2742072352983200
CC2 energy converged to within 0.10D-07 is -199.274207235298
Final 2-norm of the CC vector function: 1.21860873D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7163055218
Total MP2 energy: -199.2627323685
Total CC2 energy: -199.2742072353
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
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 0.9249065239 25.1679867792
2 1.0481657059 28.5220397389
3 1.0532886987 28.6614434639
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.349300711434807
@@ 1 2 -198.226041529400362
@@ 1 3 -198.220918536615727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4235 %
Double Excitation Contribution : 13.5765 %
||T1||/||T2|| : 2.5230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.909329 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.201985 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.233204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.185929
Printed all double excitations greater than 0.073692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1013 %
Double Excitation Contribution : 7.8987 %
||T1||/||T2|| : 3.4147
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 | | 0.676052 |
| 3 3 | 1 1 | 34 | | -0.676052 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.066338 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.066338 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.151996 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.151996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191939
Printed all double excitations greater than 0.056209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7460 %
Double Excitation Contribution : 5.2540 %
||T1||/||T2|| : 4.2465
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 | | 0.907109 |
| 2 2 | 1 1 | 27 | | -0.213038 |
| 3 3 | 1 1 | 34 | | -0.213038 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.101757 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.087097 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.048222 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.049906 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.049906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194675
Printed all double excitations greater than 0.045843
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8494381318 23.1143873666
2 0.9818642055 26.7178841391
3 1.0237461077 27.8575486688
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.424769103513910
@@ 1 2 -198.292343029754448
@@ 1 3 -198.250461127644826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4865 %
Double Excitation Contribution (+/-): 0.2647 % / 1.2488 %
||T1||/||T2|| : 8.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.969770 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.061526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5352 %
Double Excitation Contribution (+/-): 0.6499 % / 0.8149 %
||T1||/||T2|| : 8.2017
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 | | 0.212682 |
| 2 2 | 1 1 | 27 | | 0.619550 |
| 3 3 | 1 1 | 34 | | 0.619564 |
| 6 6 | 1 1 | 55 | | 0.266625 |
| 7 7 | 1 1 | 62 | | 0.266635 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.044309 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.044310 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.050329 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.050331 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.025224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5643 %
Double Excitation Contribution (+/-): 0.9637 % / 1.4720 %
||T1||/||T2|| : 6.3289
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 | | -0.684504 |
| 3 3 | 1 1 | 34 | | 0.684545 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.059435 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.059445 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.065685 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.065684 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.034837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031214
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1119377610 3.0459814231
2 0.9286796398 25.2706584878
3 0.9479263722 25.7943887161
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.162269474265798
@@ 2 2 -198.345527595451301
@@ 2 3 -198.326280863118541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0341 %
Double Excitation Contribution : 5.9659 %
||T1||/||T2|| : 3.9701
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 | | 0.964494 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.187124 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.050827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193942
Printed all double excitations greater than 0.048850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4634 %
Double Excitation Contribution : 11.5366 %
||T1||/||T2|| : 2.7691
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 | | -0.609698 |
| 5 6 | 2 1 | 39 | | 0.710982 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.179686 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.205444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188110
Printed all double excitations greater than 0.067931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5389 %
Double Excitation Contribution : 4.4611 %
||T1||/||T2|| : 4.6277
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 | | 0.734404 |
| 5 6 | 2 1 | 39 | | 0.641716 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.056921 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.050871 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.095428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042243
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0718176468 1.9542575803
2 0.9060506635 24.6548927195
3 0.9249582291 25.1693937513
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.202389588491286
@@ 2 2 -198.368156571749125
@@ 2 3 -198.349249006158090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3113 % / 1.2279 %
||T1||/||T2|| : 7.9981
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 | | 0.985238 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.078308 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3322 %
Double Excitation Contribution (+/-): 0.6035 % / 1.0643 %
||T1||/||T2|| : 7.6785
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 | | 0.823907 |
| 5 6 | 2 1 | 39 | | 0.540161 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.056920 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.059623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1624 %
Double Excitation Contribution (+/-): 1.9552 % / 2.8824 %
||T1||/||T2|| : 4.4353
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 | | -0.505197 |
| 5 6 | 2 1 | 39 | | 0.823567 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.083727 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.090087 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.094199 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.096613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043989
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1119377610 3.0459814231
2 0.9286796398 25.2706584878
3 0.9479263722 25.7943887161
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.162269474265798
@@ 3 2 -198.345527595451301
@@ 3 3 -198.326280863118541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0341 %
Double Excitation Contribution : 5.9659 %
||T1||/||T2|| : 3.9701
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 | | 0.964494 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.187124 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.050827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193942
Printed all double excitations greater than 0.048850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4634 %
Double Excitation Contribution : 11.5366 %
||T1||/||T2|| : 2.7691
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 | | -0.609698 |
| 5 7 | 2 1 | 42 | | 0.710982 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.179686 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.205444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188110
Printed all double excitations greater than 0.067931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5389 %
Double Excitation Contribution : 4.4611 %
||T1||/||T2|| : 4.6277
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 | | 0.734404 |
| 5 7 | 2 1 | 42 | | 0.641716 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.056921 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.095428 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.050871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042243
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0718176468 1.9542575803
2 0.9060506635 24.6548927195
3 0.9249582291 25.1693937513
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.202389588491286
@@ 3 2 -198.368156571749125
@@ 3 3 -198.349249006158090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3113 % / 1.2279 %
||T1||/||T2|| : 7.9981
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 | | 0.985238 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.078308 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3322 %
Double Excitation Contribution (+/-): 0.6035 % / 1.0643 %
||T1||/||T2|| : 7.6785
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 | | 0.823907 |
| 5 7 | 2 1 | 42 | | 0.540161 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.056920 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.059623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1624 %
Double Excitation Contribution (+/-): 1.9552 % / 2.8824 %
||T1||/||T2|| : 4.4353
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 | | -0.505197 |
| 5 7 | 2 1 | 42 | | 0.823567 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.083727 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.090087 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.094199 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.096613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043989
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0467091395 28.4824045497
2 1.0481639818 28.5219928236
3 1.1207238013 30.4964459491
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.227498095847864
@@ 4 2 -198.226043253507271
@@ 4 3 -198.153483434045711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2008 %
Double Excitation Contribution : 7.7992 %
||T1||/||T2|| : 3.4383
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 | | -0.678299 |
| 3 2 | 1 1 | 7 | | 0.678223 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.059795 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.059803 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.148262 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.148280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.192043
Printed all double excitations greater than 0.055854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5528 %
Double Excitation Contribution : 8.4472 %
||T1||/||T2|| : 3.2921
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 | | 0.674021 |
| 3 2 | 1 1 | 7 | | 0.674049 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.066145 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.066141 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.151538 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.151531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.191366
Printed all double excitations greater than 0.058128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6553 %
Double Excitation Contribution : 6.3447 %
||T1||/||T2|| : 3.8420
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 | | -0.680796 |
| 7 6 | 1 1 | 24 | | 0.679955 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.122176 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.122324 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.058602 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.058662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050377
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
3 1.11989380D+00 1.02557335D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.02331222
2 1.04638383
3 1.11989380
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00102557
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0237448346 27.8575140269
2 1.0466431757 28.4806095858
3 1.1041072308 30.0442860668
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.250462400710688
@@ 4 2 -198.227564059559370
@@ 4 3 -198.170100004478542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5643 %
Double Excitation Contribution (+/-): 0.9637 % / 1.4720 %
||T1||/||T2|| : 6.3290
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 | | 0.684526 |
| 3 2 | 1 1 | 7 | | 0.684519 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.059439 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.059440 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.065684 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.065685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5296 %
Double Excitation Contribution (+/-): 1.3970 % / 2.0734 %
||T1||/||T2|| : 5.2740
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 | | -0.693956 |
| 3 2 | 1 1 | 7 | | 0.693983 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.069210 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.069209 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.075941 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.075940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3877 %
Double Excitation Contribution (+/-): 1.5111 % / 2.1012 %
||T1||/||T2|| : 5.1656
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 | | -0.688239 |
| 7 6 | 1 1 | 24 | | -0.688592 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.044507 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.044493 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.062456 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.067625 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.062429 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.067596 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.046592 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.046588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038012
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no.***
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 0.4983171498 13.5598994221
2 0.9741831182 26.5088711210
3 1.0195808944 27.7442074505
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.775890085479659
@@ 5 2 -198.300024117070677
@@ 5 3 -198.254626340902320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7729 %
Double Excitation Contribution : 3.2271 %
||T1||/||T2|| : 5.4761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.934268 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.039712 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075894 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.052643 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.039435 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.039435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196746
Printed all double excitations greater than 0.035928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3134 %
Double Excitation Contribution : 6.6866 %
||T1||/||T2|| : 3.7357
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 | | -0.682533 |
| 3 7 | 1 1 | 63 | | 0.682533 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.127726 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.127726 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.057265 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.057265 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.068702 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.068702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.051717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1766 %
Double Excitation Contribution : 9.8234 %
||T1||/||T2|| : 3.0298
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 | | -0.513278 |
| 3 7 | 1 1 | 63 | | -0.513278 |
| 5 1 | 1 1 | 1 | | 0.468587 |
| 5 1 | 2 2 | 16 | | 0.340674 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.122780 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.122780 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.149457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.189923
Printed all double excitations greater than 0.062684
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no.***
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 0.1498364338 4.0772567675
2 0.9163619739 24.9354777461
3 0.9522549224 25.9121745583
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.124370801544870
@@ 5 2 -198.357845261438172
@@ 5 3 -198.321952312932069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5379 %
Double Excitation Contribution (+/-): 0.1153 % / 0.3469 %
||T1||/||T2|| : 14.6764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.988398 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.016656 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.016358 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1445 %
Double Excitation Contribution (+/-): 0.7925 % / 1.0630 %
||T1||/||T2|| : 7.2729
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 | | -0.665911 |
| 3 7 | 1 1 | 63 | | -0.665911 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.055809 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.055809 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.048228 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.048228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5804 %
Double Excitation Contribution (+/-): 0.9693 % / 1.4503 %
||T1||/||T2|| : 6.3506
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 | | -0.694745 |
| 3 7 | 1 1 | 63 | | 0.694745 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.061163 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.061163 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.056261 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.056261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031110
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no.848
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1908750565 5.1939744984
2 0.8595087082 23.3884216905
3 1.0111794735 27.5155931582
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.083332178801470
@@ 6 2 -198.414698527104690
@@ 6 3 -198.263027761815891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5587 %
Double Excitation Contribution : 7.4413 %
||T1||/||T2|| : 3.5268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.957270 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.217492 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192415
Printed all double excitations greater than 0.054557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7418 %
Double Excitation Contribution : 7.2582 %
||T1||/||T2|| : 3.5746
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 | | 0.958898 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.181509 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.080996 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.192605
Printed all double excitations greater than 0.053882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4768 %
Double Excitation Contribution : 8.5232 %
||T1||/||T2|| : 3.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.950327 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.080892 |
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.064111 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.193960 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.060143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191287
Printed all double excitations greater than 0.058389
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609739235 4.3803232794
2 0.8393948337 22.8410953239
3 0.9967443359 27.1227930844
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.113233311825525
@@ 6 2 -198.434812401590790
@@ 6 3 -198.277462899356181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2487 %
Double Excitation Contribution (+/-): 0.2977 % / 1.4536 %
||T1||/||T2|| : 7.4900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.984576 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.089442 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3622 %
Double Excitation Contribution (+/-): 1.0441 % / 1.5937 %
||T1||/||T2|| : 6.0754
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 | | 0.977489 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.086439 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.080011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3466 %
Double Excitation Contribution (+/-): 1.4004 % / 2.2530 %
||T1||/||T2|| : 5.1353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.969768 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.050522 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.093814 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.098399 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.041184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038228
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no.851
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1908750565 5.1939744984
2 0.8595087082 23.3884216905
3 1.0111794735 27.5155931582
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.083332178801470
@@ 7 2 -198.414698527104690
@@ 7 3 -198.263027761815891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5587 %
Double Excitation Contribution : 7.4413 %
||T1||/||T2|| : 3.5268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.957270 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.217492 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192415
Printed all double excitations greater than 0.054557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7418 %
Double Excitation Contribution : 7.2582 %
||T1||/||T2|| : 3.5746
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 | | 0.958898 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.181509 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.080996 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.192605
Printed all double excitations greater than 0.053882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4768 %
Double Excitation Contribution : 8.5232 %
||T1||/||T2|| : 3.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.950327 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.080892 |
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.064111 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.193960 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.060143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191287
Printed all double excitations greater than 0.058389
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609739235 4.3803232794
2 0.8393948337 22.8410953239
3 0.9967443359 27.1227930844
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.113233311825553
@@ 7 2 -198.434812401590790
@@ 7 3 -198.277462899356181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2487 %
Double Excitation Contribution (+/-): 0.2977 % / 1.4536 %
||T1||/||T2|| : 7.4900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.984576 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.089442 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3622 %
Double Excitation Contribution (+/-): 1.0441 % / 1.5937 %
||T1||/||T2|| : 6.0754
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 | | 0.977489 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.086439 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.080011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3466 %
Double Excitation Contribution (+/-): 1.4004 % / 2.2530 %
||T1||/||T2|| : 5.1353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.969768 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.050522 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.093814 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.098399 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.041184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038228
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 24
3 1.19422409D+00 2.25580542D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.97301547
2 0.97418705
3 1.19422409
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.255805D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9730127535 26.4770238754
2 0.9741836876 26.5088866139
3 1.1941602134 32.4947523753
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.301194481846693
@@ 8 2 -198.300023547715057
@@ 8 3 -198.080047021890408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5420 %
Double Excitation Contribution : 6.4580 %
||T1||/||T2|| : 3.8059
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 | | -0.683352 |
| 3 6 | 1 1 | 24 | | 0.683085 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.126930 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.126982 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.055961 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.055984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3133 %
Double Excitation Contribution : 6.6867 %
||T1||/||T2|| : 3.7357
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 | | 0.682460 |
| 3 6 | 1 1 | 24 | | 0.682605 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.127737 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.127710 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.057277 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.057265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.051717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1908 %
Double Excitation Contribution : 7.8092 %
||T1||/||T2|| : 3.4359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | -0.678794 |
| 7 2 | 1 1 | 7 | | 0.675538 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.063364 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.063661 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.142974 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.143664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192032
Printed all double excitations greater than 0.055890
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9522505879 25.9120566105
2 0.9734750759 26.4896043084
3 1.1769190140 32.0255954729
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.321956647436195
@@ 8 2 -198.300732159427213
@@ 8 3 -198.097288221337180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5802 %
Double Excitation Contribution (+/-): 0.9694 % / 1.4504 %
||T1||/||T2|| : 6.3503
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 | | 0.694757 |
| 3 6 | 1 1 | 24 | | 0.694733 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.061164 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.061166 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.056260 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.056263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1889 %
Double Excitation Contribution (+/-): 1.1256 % / 1.6856 %
||T1||/||T2|| : 5.8799
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 | | -0.696396 |
| 3 6 | 1 1 | 24 | | 0.696446 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.064743 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.064739 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.059665 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.059661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3331 %
Double Excitation Contribution (+/-): 1.5071 % / 2.1599 %
||T1||/||T2|| : 5.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.693173 |
| 7 2 | 1 1 | 7 | | 0.693234 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.068109 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.074766 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.068104 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.074760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196299
Printed all double excitations greater than 0.038298
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 : -199.2742072352983200
Iter. 1: Coupled cluster CCSD energy : -199.2488894863429323
Iter. 2: Coupled cluster CCSD energy : -199.2593563943079857
Iter. 3: Coupled cluster CCSD energy : -199.2654955245768633
Iter. 4: Coupled cluster CCSD energy : -199.2660994146935707
Iter. 5: Coupled cluster CCSD energy : -199.2662349306562817
Iter. 6: Coupled cluster CCSD energy : -199.2662294850409523
Iter. 7: Coupled cluster CCSD energy : -199.2662219399740877
Iter. 8: Coupled cluster CCSD energy : -199.2662098914870228
Iter. 9: Coupled cluster CCSD energy : -199.2662083405236046
Iter. 10: Coupled cluster CCSD energy : -199.2662077300121837
Iter. 11: Coupled cluster CCSD energy : -199.2662074806971759
Iter. 12: Coupled cluster CCSD energy : -199.2662074853426759
CCSD energy converged to within 0.10D-07 is -199.266207485343
Final 2-norm of the CC vector function: 1.88087968D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7163055218
Total RSTAR energy: -199.2742072353
Total CCSD energy: -199.2662074853
+--------------------------------------------+
! 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 0.3484224448 9.4810570133
2 0.3523579776 9.5881483081
3 0.7323108917 19.9271930359
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.917785040524677
@@ 1 2 -198.913849507735023
@@ 1 3 -198.533896593615339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1052 %
Double Excitation Contribution : 99.8948 %
||T1||/||T2|| : 0.0325
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 | | 0.013290 |
| 3 3 | 1 1 | 34 | | -0.013290 |
| 6 6 | 1 1 | 55 | | -0.017018 |
| 7 7 | 1 1 | 62 | | 0.017018 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.573122 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.573122 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.389682 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.389682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.006488
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1789 %
Double Excitation Contribution : 99.8211 %
||T1||/||T2|| : 0.0423
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 | | -0.013685 |
| 3 3 | 1 1 | 34 | | -0.013685 |
| 5 5 | 1 1 | 41 | | -0.026118 |
| 6 6 | 1 1 | 55 | | 0.017257 |
| 7 7 | 1 1 | 62 | | 0.017257 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.565905 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.565905 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.399236 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.399236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008459
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7062 %
Double Excitation Contribution : 74.2938 %
||T1||/||T2|| : 0.5882
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 | | -0.131956 |
| 1 1 | 3 2 | 16 | | -0.102618 |
| 5 5 | 1 1 | 41 | | -0.470958 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.781711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.101402
Printed all double excitations greater than 0.172388
--------------------------
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 0.8370628519 22.7776388707
2 0.9800909818 26.6696322669
3 1.0294766924 28.0134858123
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.429144633450733
@@ 1 2 -198.286116503528262
@@ 1 3 -198.236730792933685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6646 %
Double Excitation Contribution (+/-): 0.1831 % / 2.1523 %
||T1||/||T2|| : 6.4668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.965922 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.094165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197651
Printed all double excitations greater than 0.030564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6196 %
Double Excitation Contribution (+/-): 0.3485 % / 1.0319 %
||T1||/||T2|| : 8.4523
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 | | 0.294175 |
| 2 2 | 1 1 | 27 | | 0.565253 |
| 3 3 | 1 1 | 34 | | 0.565253 |
| 6 6 | 1 1 | 55 | | 0.340524 |
| 7 7 | 1 1 | 62 | | 0.340524 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.025581 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.031149 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.025581 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.031149 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.042525 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.042525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2725 %
Double Excitation Contribution (+/-): 0.2775 % / 1.4500 %
||T1||/||T2|| : 7.5423
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 | | -0.942288 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.071072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026287
*******************************************************************************
--------------------------
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 0.1040129137 2.8303353580
2 0.7385237024 20.0962522147
3 0.9529501829 25.9310935612
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.162194571623502
@@ 2 2 -198.527683782922537
@@ 2 3 -198.313257302393311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8097 %
Double Excitation Contribution : 10.1903 %
||T1||/||T2|| : 2.9687
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 | | 0.942272 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.279998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.189536
Printed all double excitations greater than 0.063844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2394 %
Double Excitation Contribution : 90.7606 %
||T1||/||T2|| : 0.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.103936 |
| 5 6 | 1 1 | 38 | | 0.266891 |
| 5 6 | 2 1 | 39 | | -0.062114 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.912491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.060793
Printed all double excitations greater than 0.190537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1307 %
Double Excitation Contribution : 4.8693 %
||T1||/||T2|| : 4.4200
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 | | 0.627840 |
| 5 6 | 2 1 | 39 | | 0.742511 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.045561 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.064720 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.053831 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.054425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
*******************************************************************************
--------------------------
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 0.0677603853 1.8438538799
2 0.6737725513 18.3342837633
3 0.9071048631 24.6835789487
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.198447099993928
@@ 2 2 -198.592434934052790
@@ 2 3 -198.359102622237231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8798 %
Double Excitation Contribution (+/-): 0.1670 % / 1.9532 %
||T1||/||T2|| : 6.7945
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 | | 0.981739 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.113645 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8291 %
Double Excitation Contribution (+/-): 2.5528 % / 77.6181 %
||T1||/||T2|| : 0.4973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.193221 |
| 1 2 | 3 1 | 17 | | -0.105672 |
| 5 6 | 1 1 | 38 | | 0.363733 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.847887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.089060
Printed all double excitations greater than 0.179076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2113 %
Double Excitation Contribution (+/-): 0.2765 % / 1.5121 %
||T1||/||T2|| : 7.4100
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 | | 0.714724 |
| 5 6 | 2 1 | 39 | | 0.677139 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.053189 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.038535 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.038153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026748
*******************************************************************************
--------------------------
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 0.1040129137 2.8303353580
2 0.7385237024 20.0962522147
3 0.9529501829 25.9310935612
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.162194571623502
@@ 3 2 -198.527683782922537
@@ 3 3 -198.313257302393311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8097 %
Double Excitation Contribution : 10.1903 %
||T1||/||T2|| : 2.9687
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 | | 0.942272 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.279998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.189536
Printed all double excitations greater than 0.063844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2394 %
Double Excitation Contribution : 90.7606 %
||T1||/||T2|| : 0.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.103936 |
| 5 7 | 1 1 | 41 | | 0.266891 |
| 5 7 | 2 1 | 42 | | -0.062114 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.912491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.060793
Printed all double excitations greater than 0.190537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1307 %
Double Excitation Contribution : 4.8693 %
||T1||/||T2|| : 4.4200
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 | | 0.627840 |
| 5 7 | 2 1 | 42 | | 0.742511 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.045561 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.064720 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.054425 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.053831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
*******************************************************************************
--------------------------
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 0.0677603853 1.8438538799
2 0.6737725513 18.3342837633
3 0.9071048631 24.6835789487
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.198447099993956
@@ 3 2 -198.592434934052790
@@ 3 3 -198.359102622237231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8798 %
Double Excitation Contribution (+/-): 0.1670 % / 1.9532 %
||T1||/||T2|| : 6.7945
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 | | 0.981739 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.113645 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8291 %
Double Excitation Contribution (+/-): 2.5528 % / 77.6181 %
||T1||/||T2|| : 0.4973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.193221 |
| 1 3 | 3 1 | 20 | | -0.105672 |
| 5 7 | 1 1 | 41 | | 0.363733 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.847887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.089060
Printed all double excitations greater than 0.179076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2113 %
Double Excitation Contribution (+/-): 0.2765 % / 1.5121 %
||T1||/||T2|| : 7.4100
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 | | 0.714724 |
| 5 7 | 2 1 | 42 | | 0.677139 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.053189 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.038535 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.038153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026748
*******************************************************************************
--------------------------
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 0.3484213958 9.4810284684
2 0.8430732366 22.9411897581
3 1.0661299903 29.0108727835
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.917786089530267
@@ 4 2 -198.423134248747573
@@ 4 3 -198.200077495055240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0536 %
Double Excitation Contribution : 99.9464 %
||T1||/||T2|| : 0.0232
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 | | -0.009487 |
| 3 2 | 1 1 | 7 | | -0.009487 |
| 6 7 | 1 1 | 31 | | 0.012148 |
| 7 6 | 1 1 | 24 | | 0.012147 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.818337 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.556401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.004631
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5221 %
Double Excitation Contribution : 99.4779 %
||T1||/||T2|| : 0.0724
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 | | -0.042723 |
| 3 2 | 1 1 | 7 | | -0.042723 |
| 6 7 | 1 1 | 31 | | -0.026722 |
| 7 6 | 1 1 | 24 | | -0.026722 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.533946 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.797424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.014451
Printed all double excitations greater than 0.199477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3156 %
Double Excitation Contribution : 5.6844 %
||T1||/||T2|| : 4.0733
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 | | -0.644302 |
| 3 2 | 1 1 | 7 | | 0.644301 |
| 6 7 | 1 1 | 31 | | -0.235746 |
| 7 6 | 1 1 | 24 | | 0.235746 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | 0.055813 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | -0.055813 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.115467 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.115467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194232
Printed all double excitations greater than 0.047684
*******************************************************************************
--------------------------
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 0.3421224877 9.3096264610
2 0.7616100763 20.7244644032
3 1.0319022778 28.0794893489
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.924084997594264
@@ 4 2 -198.504597409085505
@@ 4 3 -198.234305207523647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2059 %
Double Excitation Contribution (+/-): 0.0718 % / 99.7223 %
||T1||/||T2|| : 0.0454
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 | | 0.016971 |
| 3 2 | 1 1 | 7 | | -0.016971 |
| 6 7 | 1 1 | 31 | | -0.024821 |
| 7 6 | 1 1 | 24 | | 0.024821 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.839063 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.521795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.009075
Printed all double excitations greater than 0.199794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3163 %
Double Excitation Contribution (+/-): 0.0956 % / 98.5881 %
||T1||/||T2|| : 0.1155
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 | | 0.068256 |
| 3 2 | 1 1 | 7 | | -0.068256 |
| 6 7 | 1 1 | 31 | | 0.040798 |
| 7 6 | 1 1 | 24 | | -0.040798 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.497203 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.816429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.022946
Printed all double excitations greater than 0.198679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3724 %
Double Excitation Contribution (+/-): 0.2782 % / 1.3494 %
||T1||/||T2|| : 7.7742
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 | | 0.630644 |
| 3 2 | 1 1 | 7 | | 0.630644 |
| 6 7 | 1 1 | 31 | | 0.304586 |
| 7 6 | 1 1 | 24 | | 0.304586 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.027816 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.033299 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.027816 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.033299 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.053130 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.053130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025516
*******************************************************************************
--------------------------
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 0.4962995732 13.5049983708
2 0.8243993247 22.4330467661
3 0.8550667071 23.2675486919
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.769907912099228
@@ 5 2 -198.441808160669922
@@ 5 3 -198.411140778247614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9739 %
Double Excitation Contribution : 6.0261 %
||T1||/||T2|| : 3.9490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.917447 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.068534 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | 968 | 0.049265 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.114124 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.091498 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.091498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.193880
Printed all double excitations greater than 0.049096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6741 %
Double Excitation Contribution : 99.3259 %
||T1||/||T2|| : 0.0824
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 | | 0.051973 |
| 3 7 | 1 1 | 63 | | -0.051973 |
| 6 2 | 1 1 | 29 | | 0.024458 |
| 7 3 | 1 1 | 36 | | -0.024458 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.677396 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.677396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.016421
Printed all double excitations greater than 0.199325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7493 %
Double Excitation Contribution : 90.2507 %
||T1||/||T2|| : 0.3287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.295358 |
| 5 1 | 1 2 | 15 | | 0.078558 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.630624 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.630624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.062448
Printed all double excitations greater than 0.190001
*******************************************************************************
--------------------------
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 0.1332005010 3.6245700091
2 0.3651246063 9.9355459452
3 0.3665710345 9.9749052607
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.133006984365011
@@ 5 2 -198.901082879092058
@@ 5 3 -198.899636450816928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5015 %
Double Excitation Contribution (+/-): 0.1050 % / 0.3935 %
||T1||/||T2|| : 14.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.987977 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003586 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009205 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009755 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.010917 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006272 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003559 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004902 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008378 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003276 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003454 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010273 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011942 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009638 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004179 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003874 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005387 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005387 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007502 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004672 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003258 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003258 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010953 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002853 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002853 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011331 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004361 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.002867 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.002867 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003142 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008378 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004978 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003696 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003360 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004172 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004435 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005516 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003057 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003574 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003076 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004172 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003686 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004435 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005516 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003057 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003574 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003076 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004113 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007237 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.005002 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004113 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007237 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005938 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004313 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005766 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003365 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003473 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005938 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004313 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005766 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003365 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003473 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004755 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003250 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003529 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002916 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003589 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003003 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003038 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005271 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007146 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004181 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005511 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003355 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004199 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003820 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.002923 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005359 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007763 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005271 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007146 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004181 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005511 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003355 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004199 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003820 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003038 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.002923 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005359 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007763 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003253 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003253 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002825 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007404 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003128 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003176 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003176 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004480 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004019 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008416 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003248 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004177 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003301 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003660 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005029 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.002842 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003697 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004182 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003531 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003253 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003253 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003176 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002825 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007404 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003128 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003176 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004480 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004019 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008416 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003248 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004177 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003301 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003660 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005029 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.002842 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003697 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004182 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.002824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2463 %
Double Excitation Contribution (+/-): 0.0691 % / 99.6846 %
||T1||/||T2|| : 0.0497
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 | | 0.027827 |
| 3 7 | 1 1 | 63 | | -0.027827 |
| 6 2 | 1 1 | 29 | | -0.018097 |
| 7 3 | 1 1 | 36 | | 0.018097 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699501 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.699501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.009925
Printed all double excitations greater than 0.199754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3700 %
Double Excitation Contribution (+/-): 0.0684 % / 99.5616 %
||T1||/||T2|| : 0.0609
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 | | 0.028115 |
| 3 7 | 1 1 | 63 | | 0.028115 |
| 5 1 | 1 1 | 1 | | 0.015943 |
| 5 1 | 1 2 | 15 | | 0.030646 |
| 6 2 | 1 1 | 29 | | -0.017981 |
| 7 3 | 1 1 | 36 | | -0.017981 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699010 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.012166
Printed all double excitations greater than 0.199630
*******************************************************************************
--------------------------
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 0.1688080560 4.5935008700
2 0.6732760836 18.3207741906
3 0.8862050138 24.1148651181
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.097399429325804
@@ 6 2 -198.592931401730425
@@ 6 3 -198.380002471585271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8170 %
Double Excitation Contribution : 16.1830 %
||T1||/||T2|| : 2.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.910591 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.368896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.183103
Printed all double excitations greater than 0.080456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6291 %
Double Excitation Contribution : 84.3709 %
||T1||/||T2|| : 0.4304
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 | | -0.109904 |
| 5 2 | 1 1 | 15 | | 0.367856 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.079067
Printed all double excitations greater than 0.183707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9540 %
Double Excitation Contribution : 6.0460 %
||T1||/||T2|| : 3.9421
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 | | 0.955113 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.144227 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052137 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.049631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193860
Printed all double excitations greater than 0.049177
*******************************************************************************
--------------------------
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 0.1506054095 4.0981816612
2 0.5956627458 16.2088078365
3 0.8590139169 23.3749577333
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.115602075871863
@@ 6 2 -198.670544739505516
@@ 6 3 -198.407193568484502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8071 %
Double Excitation Contribution (+/-): 0.1359 % / 3.0570 %
||T1||/||T2|| : 5.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.976849 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.155100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2384 %
Double Excitation Contribution (+/-): 1.7960 % / 66.9656 %
||T1||/||T2|| : 0.6740
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 | | -0.198994 |
| 5 2 | 1 1 | 15 | | 0.497612 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.784994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.111783
Printed all double excitations greater than 0.165845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1186 %
Double Excitation Contribution (+/-): 0.4342 % / 1.4472 %
||T1||/||T2|| : 7.2217
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 | | 0.957332 |
| 5 2 | 2 1 | 16 | | 0.232220 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.069076 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046933 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.033792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027433
*******************************************************************************
--------------------------
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 0.1688080560 4.5935008700
2 0.6732760836 18.3207741906
3 0.8862050138 24.1148651181
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.097399429325804
@@ 7 2 -198.592931401730425
@@ 7 3 -198.380002471585271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8170 %
Double Excitation Contribution : 16.1830 %
||T1||/||T2|| : 2.2758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.910591 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.368896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.183103
Printed all double excitations greater than 0.080456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6291 %
Double Excitation Contribution : 84.3709 %
||T1||/||T2|| : 0.4304
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 | | -0.109904 |
| 5 3 | 1 1 | 18 | | 0.367856 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.079067
Printed all double excitations greater than 0.183707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9540 %
Double Excitation Contribution : 6.0460 %
||T1||/||T2|| : 3.9421
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 | | 0.955113 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.144227 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052137 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.049631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193860
Printed all double excitations greater than 0.049177
*******************************************************************************
--------------------------
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 0.1506054095 4.0981816612
2 0.5956627458 16.2088078365
3 0.8590139169 23.3749577333
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.115602075871863
@@ 7 2 -198.670544739505516
@@ 7 3 -198.407193568484502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8071 %
Double Excitation Contribution (+/-): 0.1359 % / 3.0570 %
||T1||/||T2|| : 5.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.976849 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.155100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2384 %
Double Excitation Contribution (+/-): 1.7960 % / 66.9656 %
||T1||/||T2|| : 0.6740
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 | | -0.198994 |
| 5 3 | 1 1 | 18 | | 0.497612 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.784994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.111783
Printed all double excitations greater than 0.165845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1186 %
Double Excitation Contribution (+/-): 0.4342 % / 1.4472 %
||T1||/||T2|| : 7.2217
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 | | 0.957332 |
| 5 3 | 2 1 | 19 | | 0.232220 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.069076 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046933 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.033792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027433
*******************************************************************************
--------------------------
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 0.3631250025 9.8811339603
2 0.8243993247 22.4330467673
3 0.9959054667 27.0999662899
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.903082482805615
@@ 8 2 -198.441808160626380
@@ 8 3 -198.270302018689989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution : 99.9382 %
||T1||/||T2|| : 0.0249
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 | | 0.013931 |
| 3 6 | 1 1 | 24 | | -0.013931 |
| 6 3 | 1 1 | 14 | | -0.009149 |
| 7 2 | 1 1 | 7 | | 0.009149 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700368 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.004971
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6741 %
Double Excitation Contribution : 99.3259 %
||T1||/||T2|| : 0.0824
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 | | -0.051973 |
| 3 6 | 1 1 | 24 | | -0.051973 |
| 6 3 | 1 1 | 14 | | -0.024458 |
| 7 2 | 1 1 | 7 | | -0.024458 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.677396 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.677396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.016421
Printed all double excitations greater than 0.199325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8840 %
Double Excitation Contribution : 5.1160 %
||T1||/||T2|| : 4.3066
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 | | -0.680311 |
| 3 6 | 1 1 | 24 | | 0.680318 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.105949 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.105948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194817
Printed all double excitations greater than 0.045237
*******************************************************************************
--------------------------
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 0.3651246662 9.9355475757
2 0.7386754067 20.1003802971
3 0.9696627273 26.3858650276
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.901082819173041
@@ 8 2 -198.527532078679997
@@ 8 3 -198.296544758009048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2463 %
Double Excitation Contribution (+/-): 0.0691 % / 99.6847 %
||T1||/||T2|| : 0.0497
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 | | -0.027828 |
| 3 6 | 1 1 | 24 | | -0.027828 |
| 6 3 | 1 1 | 14 | | 0.018095 |
| 7 2 | 1 1 | 7 | | 0.018095 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699501 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.009925
Printed all double excitations greater than 0.199754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4291 %
Double Excitation Contribution (+/-): 0.0992 % / 98.4717 %
||T1||/||T2|| : 0.1204
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 | | 0.072822 |
| 3 6 | 1 1 | 24 | | -0.072822 |
| 6 3 | 1 1 | 14 | | 0.039827 |
| 7 2 | 1 1 | 7 | | -0.039827 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.674605 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.674605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.023909
Printed all double excitations greater than 0.198566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4055 %
Double Excitation Contribution (+/-): 0.3739 % / 1.2206 %
||T1||/||T2|| : 7.8559
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 | | 0.684426 |
| 3 6 | 1 1 | 24 | | 0.684426 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.052075 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.052075 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033540 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.033540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025255
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 : -199.2662074853426759
Iter. 1: Coupled cluster CC3 energy : -199.2895799092719074
Iter. 2: Coupled cluster CC3 energy : -199.2873925664521551
Iter. 3: Coupled cluster CC3 energy : -199.2898028734051366
Iter. 4: Coupled cluster CC3 energy : -199.2900584266383248
Iter. 5: Coupled cluster CC3 energy : -199.2900049047034940
Iter. 6: Coupled cluster CC3 energy : -199.2900346094598376
Iter. 7: Coupled cluster CC3 energy : -199.2900246176405972
Iter. 8: Coupled cluster CC3 energy : -199.2900234828173325
Iter. 9: Coupled cluster CC3 energy : -199.2900242186798039
Iter. 10: Coupled cluster CC3 energy : -199.2900235088198144
Iter. 11: Coupled cluster CC3 energy : -199.2900238983708334
Iter. 12: Coupled cluster CC3 energy : -199.2900239336057666
Iter. 13: Coupled cluster CC3 energy : -199.2900239776686533
Iter. 14: Coupled cluster CC3 energy : -199.2900238916625710
Iter. 15: Coupled cluster CC3 energy : -199.2900239169231327
Iter. 16: Coupled cluster CC3 energy : -199.2900239354642906
Iter. 17: Coupled cluster CC3 energy : -199.2900239411553400
CC3 energy converged to within 0.10D-07 is -199.290023941155
Final 2-norm of the CC vector function: 2.74387239D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7163055218
Total RSTAR energy: -199.2662074853
Total CC3 energy: -199.2900239412
+--------------------------------------------+
! 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= 0.732311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2045456688 5.5659707818
2 0.2116822415 5.7601668034
3 0.6014265701 16.3656494725
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.085478272369130
@@ 1 2 -199.078341699672848
@@ 1 3 -198.688597371075360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0639 %
Double Excitation Contribution : 99.9361 %
||T1||/||T2|| : 0.0253
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 | | 0.009446 |
| 3 3 | 1 1 | 34 | | -0.009446 |
| 6 6 | 1 1 | 55 | | -0.013230 |
| 7 7 | 1 1 | 62 | | 0.013230 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.592749 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.592749 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.359074 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.359074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.005054
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1137 %
Double Excitation Contribution : 99.8863 %
||T1||/||T2|| : 0.0337
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 | | -0.010109 |
| 3 3 | 1 1 | 34 | | -0.010109 |
| 5 5 | 1 1 | 41 | | -0.021108 |
| 6 6 | 1 1 | 55 | | 0.013438 |
| 7 7 | 1 1 | 62 | | 0.013438 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.576752 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.576752 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.383101 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.383101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.006743
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3684 %
Double Excitation Contribution : 88.6316 %
||T1||/||T2|| : 0.3581
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 | | -0.095231 |
| 1 1 | 3 2 | 16 | | -0.077233 |
| 5 5 | 1 1 | 41 | | -0.306508 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.206981 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.206981 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.695834 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.348913 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.348913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.067434
Printed all double excitations greater than 0.188289
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= 0.601427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208235 5.666368
2 0.215190 5.855611
3 0.606638 16.507448
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= 0.606638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208092 5.662470
2 0.215055 5.851955
3 0.606439 16.502036
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= 0.606439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208097 5.662615
2 0.215060 5.852094
3 0.606445 16.502208
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.683578936130687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0650 %
Double Excitation Contribution : 99.9350 %
||T1||/||T2|| : 0.0255
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 | | 0.009572 |
| 3 3 | 1 1 | 34 | | -0.009572 |
| 6 6 | 1 1 | 55 | | -0.013351 |
| 7 7 | 1 1 | 62 | | 0.013351 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.591479 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.591479 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.361024 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.361024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.005099
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1147 %
Double Excitation Contribution : 99.8853 %
||T1||/||T2|| : 0.0339
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 | | -0.010225 |
| 3 3 | 1 1 | 34 | | -0.010225 |
| 5 5 | 1 1 | 41 | | -0.021096 |
| 6 6 | 1 1 | 55 | | 0.013553 |
| 7 7 | 1 1 | 62 | | 0.013553 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.575973 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.575973 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.384175 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.384175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.006774
Printed all double excitations greater than 0.199885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7687 %
Double Excitation Contribution : 88.2313 %
||T1||/||T2|| : 0.3652
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 | | -0.097601 |
| 1 1 | 3 2 | 16 | | -0.078778 |
| 5 5 | 1 1 | 41 | | -0.311698 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.200797 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.200797 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.706449 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.338537 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.338537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.068611
Printed all double excitations greater than 0.187863
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= 0.215060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217951 5.930750
2 0.224487 6.108601
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= 0.224487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217731 5.924768
2 0.224277 6.102886
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= 0.224277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217736 5.924899
2 0.224282 6.103012
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.065742358455509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0679 %
Double Excitation Contribution : 99.9321 %
||T1||/||T2|| : 0.0261
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 | | 0.009884 |
| 3 3 | 1 1 | 34 | | -0.009884 |
| 6 6 | 1 1 | 55 | | -0.013660 |
| 7 7 | 1 1 | 62 | | 0.013660 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.588462 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.588462 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.365594 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.365594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.005212
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1178 %
Double Excitation Contribution : 99.8822 %
||T1||/||T2|| : 0.0343
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 | | -0.010526 |
| 3 3 | 1 1 | 34 | | -0.010526 |
| 5 5 | 1 1 | 41 | | -0.021154 |
| 6 6 | 1 1 | 55 | | 0.013838 |
| 7 7 | 1 1 | 62 | | 0.013838 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.574090 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.574090 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.386754 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.386754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.006864
Printed all double excitations greater than 0.199882
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217888 5.929030
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217884 5.928936
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.072139542466346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0680 %
Double Excitation Contribution : 99.9320 %
||T1||/||T2|| : 0.0261
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 | | 0.009891 |
| 3 3 | 1 1 | 34 | | -0.009891 |
| 6 6 | 1 1 | 55 | | -0.013668 |
| 7 7 | 1 1 | 62 | | 0.013668 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.588451 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.588451 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.365607 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.365607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.005215
Printed all double excitations greater than 0.199932
--------------------------
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= 1.029477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8329091143 22.6646099224
2 0.9768009718 26.5801065410
3 1.0126348309 27.5551954476
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.457114826810965
@@ 1 2 -198.313222969329559
@@ 1 3 -198.277389110271741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7313 %
Double Excitation Contribution (+/-): 0.2342 % / 3.0345 %
||T1||/||T2|| : 5.4400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962489 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.117714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5794 %
Double Excitation Contribution (+/-): 0.4725 % / 1.9481 %
||T1||/||T2|| : 6.3491
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 | | 0.298402 |
| 2 2 | 1 1 | 27 | | 0.565357 |
| 3 3 | 1 1 | 34 | | 0.565357 |
| 6 6 | 1 1 | 55 | | 0.332161 |
| 7 7 | 1 1 | 62 | | 0.332161 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.031997 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.054802 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.031997 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.054802 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.054326 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.054326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4814 %
Double Excitation Contribution (+/-): 23.8168 % / 48.7018 %
||T1||/||T2|| : 0.6156
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 | | -0.505648 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.338343 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.287866 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.338339 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.287862 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.350984 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.350980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.104845
Printed all double excitations greater than 0.170316
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832974 22.666377
2 0.976817 26.580529
3 1.013140 27.568933
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832974 22.666364
2 0.976817 26.580546
3 1.013128 27.568607
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.276896231105951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7349 %
Double Excitation Contribution (+/-): 0.2337 % / 3.0314 %
||T1||/||T2|| : 5.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962490 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.117662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5846 %
Double Excitation Contribution (+/-): 0.4717 % / 1.9436 %
||T1||/||T2|| : 6.3562
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 | | 0.298012 |
| 2 2 | 1 1 | 27 | | 0.565454 |
| 3 3 | 1 1 | 34 | | 0.565454 |
| 6 6 | 1 1 | 55 | | 0.332201 |
| 7 7 | 1 1 | 62 | | 0.332201 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.031956 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.054736 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.031956 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.054736 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.054263 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.054263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.031083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0131 %
Double Excitation Contribution (+/-): 23.2736 % / 47.7133 %
||T1||/||T2|| : 0.6393
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 | | -0.519768 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.334387 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.283982 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.334382 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.283977 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.347942 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.347937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.107728
Printed all double excitations greater than 0.168507
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= 0.976817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833127 22.670530
2 0.976870 26.581996
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.313153523280278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7457 %
Double Excitation Contribution (+/-): 0.2333 % / 3.0210 %
||T1||/||T2|| : 5.4524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962513 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.117428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196719
Printed all double excitations greater than 0.036079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6035 %
Double Excitation Contribution (+/-): 0.4694 % / 1.9271 %
||T1||/||T2|| : 6.3818
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 | | 0.297539 |
| 2 2 | 1 1 | 27 | | 0.565575 |
| 3 3 | 1 1 | 34 | | 0.565575 |
| 6 6 | 1 1 | 55 | | 0.332330 |
| 7 7 | 1 1 | 62 | | 0.332330 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.031843 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.054383 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.031843 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.054383 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.054097 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.054097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030961
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.833127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833682 22.685649
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.833682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833682 22.685637
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.456342109272981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7831 %
Double Excitation Contribution (+/-): 0.2305 % / 2.9864 %
||T1||/||T2|| : 5.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962563 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.116708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035871
*******************************************************************************
--------------------------
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= 0.952950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0956813442 2.6036218191
2 0.5956942341 16.2096646752
3 0.9490671207 25.8254300630
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.194342596943670
@@ 2 2 -198.694329707074928
@@ 2 3 -198.340956820432751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4165 %
Double Excitation Contribution : 15.5835 %
||T1||/||T2|| : 2.3275
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 | | 0.913508 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.360012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183757
Printed all double excitations greater than 0.078952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7326 %
Double Excitation Contribution : 88.2674 %
||T1||/||T2|| : 0.3646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.081195 |
| 5 6 | 1 1 | 38 | | 0.324510 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.904266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.068506
Printed all double excitations greater than 0.187901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0414 %
Double Excitation Contribution : 7.9586 %
||T1||/||T2|| : 3.4007
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 | | 0.634097 |
| 5 6 | 2 1 | 39 | | 0.715654 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.056719 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.078537 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067210 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.077575 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.056433 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.064855 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.082124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191876
Printed all double excitations greater than 0.056422
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095698 2.604089
2 0.595835 16.213484
3 0.949069 25.825493
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.340954521685404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4224 %
Double Excitation Contribution : 15.5776 %
||T1||/||T2|| : 2.3280
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 | | 0.913540 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.359931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183763
Printed all double excitations greater than 0.078937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7309 %
Double Excitation Contribution : 88.2691 %
||T1||/||T2|| : 0.3646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.081215 |
| 5 6 | 1 1 | 38 | | 0.324473 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.904265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.068501
Printed all double excitations greater than 0.187903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0414 %
Double Excitation Contribution : 7.9586 %
||T1||/||T2|| : 3.4007
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 | | 0.634098 |
| 5 6 | 2 1 | 39 | | 0.715655 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.056719 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.078537 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067209 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.077575 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.056434 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.064853 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.082124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191876
Printed all double excitations greater than 0.056422
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= 0.595835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097191 2.644707
2 0.607378 16.527606
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= 0.607378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097145 2.643447
2 0.607037 16.518320
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= 0.607037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097146 2.643482
2 0.607047 16.518602
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.682976481786994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8980 %
Double Excitation Contribution : 15.1020 %
||T1||/||T2|| : 2.3710
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 | | 0.916139 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.353607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.184280
Printed all double excitations greater than 0.077722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5974 %
Double Excitation Contribution : 88.4026 %
||T1||/||T2|| : 0.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.082964 |
| 5 6 | 1 1 | 38 | | 0.321517 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.903950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.068110
Printed all double excitations greater than 0.188045
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099007 2.694106
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099001 2.693946
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.191023244539053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4417 %
Double Excitation Contribution : 14.5583 %
||T1||/||T2|| : 2.4226
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 | | 0.919099 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.346239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.184869
Printed all double excitations greater than 0.076311
*******************************************************************************
--------------------------
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= 0.907105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0650901802 1.7711939007
2 0.5264643861 14.3258246827
3 0.9006337720 24.5074916020
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.224933760993565
@@ 2 2 -198.763559555069094
@@ 2 3 -198.389390169168934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8168 %
Double Excitation Contribution (+/-): 0.1717 % / 3.0115 %
||T1||/||T2|| : 5.5150
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 | | 0.976388 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.149737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0988 %
Double Excitation Contribution (+/-): 2.4324 % / 74.4687 %
||T1||/||T2|| : 0.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.145982 |
| 5 6 | 1 1 | 38 | | 0.439773 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.836969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.096123
Printed all double excitations greater than 0.175387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7098 %
Double Excitation Contribution (+/-): 0.3505 % / 2.9398 %
||T1||/||T2|| : 5.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.715880 |
| 5 6 | 2 1 | 39 | | 0.664507 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.036851 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.097010 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.059968 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.049609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036278
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= 0.900634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065107 1.771646
2 0.526709 14.332482
3 0.900645 24.507793
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.389379082529928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8188 %
Double Excitation Contribution (+/-): 0.1717 % / 3.0095 %
||T1||/||T2|| : 5.5168
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 | | 0.976399 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.149673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0971 %
Double Excitation Contribution (+/-): 2.4331 % / 74.4698 %
||T1||/||T2|| : 0.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.146052 |
| 5 6 | 1 1 | 38 | | 0.439719 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.836958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.096119
Printed all double excitations greater than 0.175389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7112 %
Double Excitation Contribution (+/-): 0.3503 % / 2.9385 %
||T1||/||T2|| : 5.4228
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 | | 0.715891 |
| 5 6 | 2 1 | 39 | | 0.664509 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.036842 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.096992 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.059952 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.049596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036270
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= 0.526709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066245 1.802627
2 0.539262 14.674066
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= 0.539262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066211 1.801682
2 0.538882 14.663737
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= 0.538882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066211 1.801696
2 0.538893 14.664037
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.751130467975230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9232 %
Double Excitation Contribution (+/-): 0.1711 % / 2.9057 %
||T1||/||T2|| : 5.6126
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 | | 0.976957 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.146549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0431 %
Double Excitation Contribution (+/-): 2.4529 % / 74.5040 %
||T1||/||T2|| : 0.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.150126 |
| 5 6 | 1 1 | 38 | | 0.436807 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.836020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.096006
Printed all double excitations greater than 0.175450
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067477 1.836142
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067477 1.836134
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.222547262425650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0266 %
Double Excitation Contribution (+/-): 0.1704 % / 2.8030 %
||T1||/||T2|| : 5.7124
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 | | 0.977510 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.143392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034487
*******************************************************************************
--------------------------
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= 0.952950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0956813442 2.6036218191
2 0.5956942341 16.2096646752
3 0.9490671207 25.8254300630
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.194342596943670
@@ 3 2 -198.694329707074928
@@ 3 3 -198.340956820432751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4165 %
Double Excitation Contribution : 15.5835 %
||T1||/||T2|| : 2.3275
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 | | 0.913508 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.360012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183757
Printed all double excitations greater than 0.078952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7326 %
Double Excitation Contribution : 88.2674 %
||T1||/||T2|| : 0.3646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.081195 |
| 5 7 | 1 1 | 41 | | 0.324510 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.904266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.068506
Printed all double excitations greater than 0.187901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0414 %
Double Excitation Contribution : 7.9586 %
||T1||/||T2|| : 3.4007
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 | | 0.634097 |
| 5 7 | 2 1 | 42 | | 0.715654 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.078537 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067210 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.056719 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.077575 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.056433 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.082124 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.064855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191876
Printed all double excitations greater than 0.056422
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095698 2.604089
2 0.595835 16.213484
3 0.949069 25.825493
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.340954521685404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4224 %
Double Excitation Contribution : 15.5776 %
||T1||/||T2|| : 2.3280
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 | | 0.913540 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.359931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183763
Printed all double excitations greater than 0.078937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7309 %
Double Excitation Contribution : 88.2691 %
||T1||/||T2|| : 0.3646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.081215 |
| 5 7 | 1 1 | 41 | | 0.324473 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.904265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.068501
Printed all double excitations greater than 0.187903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0414 %
Double Excitation Contribution : 7.9586 %
||T1||/||T2|| : 3.4007
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 | | 0.634098 |
| 5 7 | 2 1 | 42 | | 0.715655 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.078537 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067209 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.056719 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.077575 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.056434 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.082124 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.064853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191876
Printed all double excitations greater than 0.056422
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= 0.595835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097191 2.644707
2 0.607378 16.527606
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= 0.607378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097145 2.643447
2 0.607037 16.518320
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= 0.607037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097146 2.643482
2 0.607047 16.518602
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.682976481786994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8980 %
Double Excitation Contribution : 15.1020 %
||T1||/||T2|| : 2.3710
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 | | 0.916139 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.353607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.184280
Printed all double excitations greater than 0.077722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5974 %
Double Excitation Contribution : 88.4026 %
||T1||/||T2|| : 0.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.082964 |
| 5 7 | 1 1 | 41 | | 0.321517 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.903950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.068110
Printed all double excitations greater than 0.188045
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099007 2.694106
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099001 2.693946
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.191023244539053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4417 %
Double Excitation Contribution : 14.5583 %
||T1||/||T2|| : 2.4226
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 | | 0.919099 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.346239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.184869
Printed all double excitations greater than 0.076311
*******************************************************************************
--------------------------
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= 0.907105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0650901802 1.7711939007
2 0.5264643861 14.3258246827
3 0.9006337720 24.5074916020
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.224933760993565
@@ 3 2 -198.763559555069094
@@ 3 3 -198.389390169168934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8168 %
Double Excitation Contribution (+/-): 0.1717 % / 3.0115 %
||T1||/||T2|| : 5.5150
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 | | 0.976388 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.149737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0988 %
Double Excitation Contribution (+/-): 2.4324 % / 74.4687 %
||T1||/||T2|| : 0.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.145982 |
| 5 7 | 1 1 | 41 | | 0.439773 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.836969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.096123
Printed all double excitations greater than 0.175387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7098 %
Double Excitation Contribution (+/-): 0.3505 % / 2.9398 %
||T1||/||T2|| : 5.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.715880 |
| 5 7 | 2 1 | 42 | | 0.664507 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.036851 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.097010 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.059968 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.049609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036278
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= 0.900634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065107 1.771646
2 0.526709 14.332482
3 0.900645 24.507793
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.389379082529928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8188 %
Double Excitation Contribution (+/-): 0.1717 % / 3.0095 %
||T1||/||T2|| : 5.5168
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 | | 0.976399 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.149673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0971 %
Double Excitation Contribution (+/-): 2.4331 % / 74.4698 %
||T1||/||T2|| : 0.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.146052 |
| 5 7 | 1 1 | 41 | | 0.439719 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.836958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.096119
Printed all double excitations greater than 0.175389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7112 %
Double Excitation Contribution (+/-): 0.3503 % / 2.9385 %
||T1||/||T2|| : 5.4228
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 | | 0.715891 |
| 5 7 | 2 1 | 42 | | 0.664509 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.036842 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.096992 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.059952 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.049596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036270
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= 0.526709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066245 1.802627
2 0.539262 14.674066
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= 0.539262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066211 1.801682
2 0.538882 14.663737
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= 0.538882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066211 1.801696
2 0.538893 14.664037
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.751130467975230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9232 %
Double Excitation Contribution (+/-): 0.1711 % / 2.9057 %
||T1||/||T2|| : 5.6126
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 | | 0.976957 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.146549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0431 %
Double Excitation Contribution (+/-): 2.4529 % / 74.5040 %
||T1||/||T2|| : 0.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.150126 |
| 5 7 | 1 1 | 41 | | 0.436807 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.836020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.096006
Printed all double excitations greater than 0.175450
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067477 1.836142
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067477 1.836134
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.222547262425650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0266 %
Double Excitation Contribution (+/-): 0.1704 % / 2.8030 %
||T1||/||T2|| : 5.7124
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 | | 0.977510 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.143392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034487
*******************************************************************************
--------------------------
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= 1.066130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1939585026 5.2778793363
2 0.5766331657 15.6909866192
3 1.0210681695 27.7846782657
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.096065438510323
@@ 4 2 -198.713390775488222
@@ 4 3 -198.268955771623524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0308 %
Double Excitation Contribution : 99.9692 %
||T1||/||T2|| : 0.0176
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 | | -0.006474 |
| 3 2 | 1 1 | 7 | | -0.006474 |
| 6 7 | 1 1 | 31 | | 0.009173 |
| 7 6 | 1 1 | 24 | | 0.009173 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.852292 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.503086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.003511
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0732 %
Double Excitation Contribution : 99.9268 %
||T1||/||T2|| : 0.0271
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 | | -0.015828 |
| 3 2 | 1 1 | 7 | | -0.015828 |
| 6 7 | 1 1 | 31 | | -0.008425 |
| 7 6 | 1 1 | 24 | | -0.008425 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.497797 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.846060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.005412
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2828 %
Double Excitation Contribution : 99.7172 %
||T1||/||T2|| : 0.0533
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 | | 0.033971 |
| 3 2 | 1 1 | 7 | | -0.033971 |
| 6 7 | 1 1 | 31 | | 0.015473 |
| 7 6 | 1 1 | 24 | | -0.015473 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.472698 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.472698 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.500413 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.500413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.010637
Printed all double excitations greater than 0.199717
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.021068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195501 5.319858
2 0.580649 15.800262
3 1.022485 27.823225
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.022485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195453 5.318555
2 0.580525 15.796894
3 1.022441 27.822031
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.267583085295399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
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 | | -0.006506 |
| 3 2 | 1 1 | 7 | | -0.006506 |
| 6 7 | 1 1 | 31 | | 0.009215 |
| 7 6 | 1 1 | 24 | | 0.009215 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.851378 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.504583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.003525
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0755 %
Double Excitation Contribution : 99.9245 %
||T1||/||T2|| : 0.0275
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 | | -0.016080 |
| 3 2 | 1 1 | 7 | | -0.016080 |
| 6 7 | 1 1 | 31 | | -0.008610 |
| 7 6 | 1 1 | 24 | | -0.008610 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.499038 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.844950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.005496
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3058 %
Double Excitation Contribution : 99.6942 %
||T1||/||T2|| : 0.0554
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 | | 0.035363 |
| 3 2 | 1 1 | 7 | | -0.035363 |
| 6 7 | 1 1 | 31 | | 0.016049 |
| 7 6 | 1 1 | 24 | | -0.016049 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.472930 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.472930 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.500040 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.500040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.011060
Printed all double excitations greater than 0.199694
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= 0.580525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208803 5.681806
2 0.613329 16.689534
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= 0.613329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207908 5.657462
2 0.611235 16.632552
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= 0.611235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207965 5.659028
2 0.611370 16.636228
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= 0.611370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207962 5.658927
2 0.611361 16.635990
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.678662552382235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0331 %
Double Excitation Contribution : 99.9669 %
||T1||/||T2|| : 0.0182
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 | | -0.006832 |
| 3 2 | 1 1 | 7 | | -0.006832 |
| 6 7 | 1 1 | 31 | | 0.009527 |
| 7 6 | 1 1 | 24 | | 0.009527 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.844669 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.515360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.003639
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0955 %
Double Excitation Contribution : 99.9045 %
||T1||/||T2|| : 0.0309
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 | | -0.018121 |
| 3 2 | 1 1 | 7 | | -0.018121 |
| 6 7 | 1 1 | 31 | | -0.010115 |
| 7 6 | 1 1 | 24 | | -0.010115 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.507757 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.836669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.006182
Printed all double excitations greater than 0.199904
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218115 5.935198
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217879 5.928797
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217885 5.928946
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.072139169388691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0346 %
Double Excitation Contribution : 99.9654 %
||T1||/||T2|| : 0.0186
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 | | -0.007060 |
| 3 2 | 1 1 | 7 | | -0.007060 |
| 6 7 | 1 1 | 31 | | 0.009756 |
| 7 6 | 1 1 | 24 | | 0.009756 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.840316 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.522187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.003722
Printed all double excitations greater than 0.199965
*******************************************************************************
--------------------------
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= 1.031902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1832465702 4.9863928275
2 0.4964380918 13.5087676516
3 1.0104965125 27.4970088456
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.106777370933287
@@ 4 2 -198.793585849384044
@@ 4 3 -198.279527428613960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1173 %
Double Excitation Contribution (+/-): 0.0725 % / 99.8101 %
||T1||/||T2|| : 0.0343
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 | | 0.011248 |
| 3 2 | 1 1 | 7 | | -0.011247 |
| 6 7 | 1 1 | 31 | | -0.018602 |
| 6 7 | 5 1 | 35 | | 0.007178 |
| 7 6 | 1 1 | 24 | | 0.018602 |
| 7 6 | 5 1 | 28 | | -0.007178 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.889571 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.431319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.006851
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2291 %
Double Excitation Contribution (+/-): 0.0863 % / 99.6847 %
||T1||/||T2|| : 0.0479
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 | | 0.028864 |
| 3 2 | 1 1 | 7 | | -0.028864 |
| 6 7 | 1 1 | 31 | | 0.012222 |
| 7 6 | 1 1 | 24 | | -0.012223 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.425680 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.884113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.009572
Printed all double excitations greater than 0.199771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2691 %
Double Excitation Contribution (+/-): 32.5917 % / 67.1392 %
||T1||/||T2|| : 0.0519
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 | | -0.035398 |
| 3 2 | 1 1 | 7 | | -0.035452 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.396576 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.351542 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.396590 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.351137 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.396811 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.397260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.010375
Printed all double excitations greater than 0.199731
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.010497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184061 5.008552
2 0.498332 13.560290
3 1.011188 27.515836
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.011188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184035 5.007841
2 0.498271 13.558639
3 1.011166 27.515233
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.278857718907574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1178 %
Double Excitation Contribution (+/-): 0.0725 % / 99.8097 %
||T1||/||T2|| : 0.0343
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 | | 0.011282 |
| 3 2 | 1 1 | 7 | | -0.011281 |
| 6 7 | 1 1 | 31 | | -0.018648 |
| 6 7 | 5 1 | 35 | | 0.007174 |
| 7 6 | 1 1 | 24 | | 0.018649 |
| 7 6 | 5 1 | 28 | | -0.007174 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.888924 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.432614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.006865
Printed all double excitations greater than 0.199882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2323 %
Double Excitation Contribution (+/-): 0.0863 % / 99.6815 %
||T1||/||T2|| : 0.0482
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 | | 0.029062 |
| 3 2 | 1 1 | 7 | | -0.029062 |
| 6 7 | 1 1 | 31 | | 0.012382 |
| 7 6 | 1 1 | 24 | | -0.012383 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.426847 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.883365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.009638
Printed all double excitations greater than 0.199768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2795 %
Double Excitation Contribution (+/-): 32.5376 % / 67.1829 %
||T1||/||T2|| : 0.0529
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 | | -0.036130 |
| 3 2 | 1 1 | 7 | | -0.036174 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.396225 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.352131 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.396259 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.351446 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.396797 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.397547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.010574
Printed all double excitations greater than 0.199720
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= 0.498271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200744 5.462528
2 0.535645 14.575635
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= 0.535645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199678 5.433503
2 0.533347 14.513117
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= 0.533347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199744 5.435298
2 0.533490 14.516998
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= 0.533490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199739 5.435186
2 0.533481 14.516757
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.756542917822401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1273 %
Double Excitation Contribution (+/-): 0.0714 % / 99.8013 %
||T1||/||T2|| : 0.0357
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 | | 0.012016 |
| 3 2 | 1 1 | 7 | | -0.012016 |
| 6 7 | 1 1 | 31 | | -0.019434 |
| 7 6 | 1 1 | 24 | | 0.019434 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.877492 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.454722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.007137
Printed all double excitations greater than 0.199873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2994 %
Double Excitation Contribution (+/-): 0.0863 % / 99.6143 %
||T1||/||T2|| : 0.0548
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 | | 0.032929 |
| 3 2 | 1 1 | 7 | | -0.032929 |
| 6 7 | 1 1 | 31 | | 0.015506 |
| 7 6 | 1 1 | 24 | | -0.015506 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.446525 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.869989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.010944
Printed all double excitations greater than 0.199700
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208623 5.676933
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208404 5.670968
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208410 5.671115
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.081614283538613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1325 %
Double Excitation Contribution (+/-): 0.0709 % / 99.7966 %
||T1||/||T2|| : 0.0364
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 | | 0.012396 |
| 3 2 | 1 1 | 7 | | -0.012396 |
| 6 7 | 1 1 | 31 | | -0.019842 |
| 7 6 | 1 1 | 24 | | 0.019842 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.872242 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.464434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.007279
Printed all double excitations greater than 0.199868
*******************************************************************************
--------------------------
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= 0.855067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4694929505 12.7755530591
2 0.5695059102 15.4970441335
3 0.6427060560 17.4889214235
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.820530990685597
@@ 5 2 -198.720518030910824
@@ 5 3 -198.647317885170878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8521 %
Double Excitation Contribution : 10.1479 %
||T1||/||T2|| : 2.9756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.911574 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.110338 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.173250 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.173250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.189581
Printed all double excitations greater than 0.063712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0820 %
Double Excitation Contribution : 99.9180 %
||T1||/||T2|| : 0.0287
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 | | 0.015814 |
| 3 7 | 1 1 | 63 | | -0.015814 |
| 6 2 | 1 1 | 29 | | 0.010671 |
| 7 3 | 1 1 | 36 | | -0.010671 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.692583 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.692583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.005728
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1005 %
Double Excitation Contribution : 92.8995 %
||T1||/||T2|| : 0.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.146854 |
| 5 1 | 1 2 | 15 | | 0.217332 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.654369 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.654369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.053293
Printed all double excitations greater than 0.192769
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= 0.642706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473333 12.880039
2 0.585222 15.924703
3 0.655997 17.850588
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= 0.655997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473113 12.874057
2 0.584307 15.899809
3 0.655222 17.829507
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= 0.655222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473125 12.874383
2 0.584361 15.901273
3 0.655268 17.830745
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.634756089247645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3396 %
Double Excitation Contribution : 9.6604 %
||T1||/||T2|| : 3.0580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.912877 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.112081 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.165040 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.165040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.190094
Printed all double excitations greater than 0.062162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0924 %
Double Excitation Contribution : 99.9076 %
||T1||/||T2|| : 0.0304
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 | | 0.016989 |
| 3 7 | 1 1 | 63 | | -0.016989 |
| 6 2 | 1 1 | 29 | | 0.011234 |
| 7 3 | 1 1 | 36 | | -0.011234 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.691695 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.691695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006079
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5717 %
Double Excitation Contribution : 93.4283 %
||T1||/||T2|| : 0.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.150541 |
| 5 1 | 1 2 | 15 | | 0.202689 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.655642 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.655642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.051271
Printed all double excitations greater than 0.193317
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= 0.584361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474266 12.905439
2 0.589140 16.031311
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= 0.589140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474192 12.903407
2 0.588825 16.022742
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= 0.588825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474196 12.903533
2 0.588846 16.023311
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.701178076363107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4806 %
Double Excitation Contribution : 9.5194 %
||T1||/||T2|| : 3.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.913239 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.112576 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.162592 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.162592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190243
Printed all double excitations greater than 0.061707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0957 %
Double Excitation Contribution : 99.9043 %
||T1||/||T2|| : 0.0310
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 | | 0.017347 |
| 3 7 | 1 1 | 63 | | -0.017347 |
| 6 2 | 1 1 | 29 | | 0.011412 |
| 7 3 | 1 1 | 36 | | -0.011412 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.691417 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.691417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.006188
Printed all double excitations greater than 0.199904
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475910 12.950166
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475887 12.949543
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.814136960022950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6797 %
Double Excitation Contribution : 9.3203 %
||T1||/||T2|| : 3.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.913677 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.113286 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.159048 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.159048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190452
Printed all double excitations greater than 0.061058
*******************************************************************************
--------------------------
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= 0.366571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1429832571 3.8907723444
2 0.2356762805 6.4130778179
3 0.2374399341 6.4610692744
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.147040684058823
@@ 5 2 -199.054347660653264
@@ 5 3 -199.052584007025786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4362 %
Double Excitation Contribution (+/-): 0.1102 % / 0.4536 %
||T1||/||T2|| : 13.2809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.987932 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003608 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009890 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010491 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011481 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006500 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003709 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005001 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008631 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003349 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003361 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011173 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.012336 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003007 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003007 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010449 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004447 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003911 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005741 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005741 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007914 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004888 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003400 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003400 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011687 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011728 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004530 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003184 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008631 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005299 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003899 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003512 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004394 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004731 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005873 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003230 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003734 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003121 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004394 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003851 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004731 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005873 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003230 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003734 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003121 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007503 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004916 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007503 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005941 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004436 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005742 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003235 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003369 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005941 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004436 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005742 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003235 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003369 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004727 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003196 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003446 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003594 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003041 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003042 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005512 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007262 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004258 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005482 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003342 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004095 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003945 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005696 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008209 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005512 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007262 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004258 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005482 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003342 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004095 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003945 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003042 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005696 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008209 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003309 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003309 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008153 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003132 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003234 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003234 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004763 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004182 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009335 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003260 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004438 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003338 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003771 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013056 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003891 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004010 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004352 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003595 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003309 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003309 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003234 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008153 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003132 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003234 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004763 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004182 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009335 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003260 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004438 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003338 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003771 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013056 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003891 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004010 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004352 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1534 %
Double Excitation Contribution (+/-): 0.0686 % / 99.7780 %
||T1||/||T2|| : 0.0392
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 | | 0.020834 |
| 3 7 | 1 1 | 63 | | -0.020834 |
| 6 2 | 1 1 | 29 | | -0.014704 |
| 7 3 | 1 1 | 36 | | 0.014704 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699427 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.699427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.007834
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6773 %
Double Excitation Contribution (+/-): 0.0682 % / 99.2545 %
||T1||/||T2|| : 0.0826
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 | | 0.020319 |
| 3 7 | 1 1 | 63 | | 0.020319 |
| 5 1 | 1 2 | 15 | | 0.071246 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697542 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.016460
Printed all double excitations greater than 0.199322
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= 0.237440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143157 3.895507
2 0.238522 6.490517
3 0.240273 6.538158
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= 0.240273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143154 3.895425
2 0.238463 6.488897
3 0.240214 6.536547
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.049810263974251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4390 %
Double Excitation Contribution (+/-): 0.1100 % / 0.4510 %
||T1||/||T2|| : 13.3138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.987939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003607 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009873 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010472 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011470 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006496 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003706 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004999 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008630 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003348 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003365 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011154 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.012324 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010424 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004437 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003911 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005731 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005731 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007908 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004884 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003396 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003396 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011669 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011720 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004527 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003183 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008630 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005290 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003894 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003509 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004383 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004723 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005863 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003225 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003730 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003120 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004383 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003847 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004723 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005863 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003225 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003730 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003120 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004159 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007496 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004918 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004159 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007496 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005946 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004431 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005744 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003240 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003373 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005946 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004431 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005744 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003240 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003373 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004729 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003197 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003449 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003596 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003039 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003042 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005502 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007261 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004254 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005486 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003341 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004100 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003943 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005691 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008198 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005502 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007261 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004254 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005486 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003341 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004100 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003943 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003042 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005691 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008198 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003308 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003308 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008141 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003132 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003233 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003233 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004756 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004177 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009321 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003260 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004430 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003338 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003768 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012686 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003844 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003998 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004350 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003595 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003308 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003308 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003233 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008141 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003132 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003233 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004756 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004177 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009321 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003260 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004430 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003338 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003768 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012686 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003844 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003998 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004350 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1556 %
Double Excitation Contribution (+/-): 0.0684 % / 99.7760 %
||T1||/||T2|| : 0.0395
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 | | 0.021024 |
| 3 7 | 1 1 | 63 | | -0.021024 |
| 6 2 | 1 1 | 29 | | -0.014804 |
| 7 3 | 1 1 | 36 | | 0.014804 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699406 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.699406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.007890
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6539 %
Double Excitation Contribution (+/-): 0.0680 % / 99.2781 %
||T1||/||T2|| : 0.0811
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 | | 0.020538 |
| 3 7 | 1 1 | 63 | | 0.020538 |
| 5 1 | 1 2 | 15 | | 0.069433 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697612 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.016173
Printed all double excitations greater than 0.199345
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= 0.238463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143156 3.895475
2 0.238501 6.489955
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.051522465131768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4390 %
Double Excitation Contribution (+/-): 0.1100 % / 0.4510 %
||T1||/||T2|| : 13.3138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.987939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003607 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009873 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010472 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011470 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006496 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003706 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004999 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008630 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003348 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003365 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011154 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.012324 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010424 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004437 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003911 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005731 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005731 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007908 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004884 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003396 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003396 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011669 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011720 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004527 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003183 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008630 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005290 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003894 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003509 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004383 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004723 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005863 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003225 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003730 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003120 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004383 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003847 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004723 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005863 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003225 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003730 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003120 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004159 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007496 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004918 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004159 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007496 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005946 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004431 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005744 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003240 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003373 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005946 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004431 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005744 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003240 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003373 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004729 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003197 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003449 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003596 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003039 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003042 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005502 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007261 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004254 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005486 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003341 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004100 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003943 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005691 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008198 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005502 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007261 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004254 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005486 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003341 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004100 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003943 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003042 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005691 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008198 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003308 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003308 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008141 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003132 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003233 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003233 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004756 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004177 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009321 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003260 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004430 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003338 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003768 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012686 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003844 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003998 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004350 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003595 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003308 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003308 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003233 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008141 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003132 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003233 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004756 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004177 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009321 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003260 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004430 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003338 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003768 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012686 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003844 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003998 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004350 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1556 %
Double Excitation Contribution (+/-): 0.0684 % / 99.7760 %
||T1||/||T2|| : 0.0395
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 | | 0.021024 |
| 3 7 | 1 1 | 63 | | -0.021024 |
| 6 2 | 1 1 | 29 | | -0.014804 |
| 7 3 | 1 1 | 36 | | 0.014804 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699406 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.699406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.007890
Printed all double excitations greater than 0.199844
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143277 3.898759
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143277 3.898756
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.146747293184433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4397 %
Double Excitation Contribution (+/-): 0.1099 % / 0.4504 %
||T1||/||T2|| : 13.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.987941 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003608 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009864 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010460 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011464 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006494 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003704 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004998 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008624 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003347 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003367 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011143 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.012317 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010403 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004427 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003911 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005725 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005725 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007902 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004880 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003393 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003393 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011659 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011716 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004525 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003182 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008624 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005283 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003890 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003505 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004376 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004716 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005856 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003222 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003727 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003120 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004376 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003844 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004716 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005856 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003222 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003727 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003120 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007495 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004918 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007495 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005944 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004428 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005745 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003243 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003375 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005944 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004428 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005745 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003243 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003375 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004730 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003198 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003451 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003595 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003040 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003042 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005496 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007259 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004252 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005489 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003341 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004103 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003941 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005684 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008193 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005496 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007259 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004252 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005489 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003341 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004103 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003941 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003042 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005684 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008193 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003307 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003307 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008132 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003132 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003233 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003233 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004753 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004176 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009309 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003260 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004426 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003337 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003768 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012659 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003831 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003990 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004347 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003593 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003307 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003307 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003233 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008132 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003132 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003233 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004753 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004176 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009309 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003260 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004426 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003337 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003768 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012659 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003831 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003990 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004347 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002994
*******************************************************************************
--------------------------
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= 0.886205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1479615997 4.0262399371
2 0.5416757806 14.7397477836
3 0.8828714608 24.0241545291
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.142062341480568
@@ 6 2 -198.748348160538200
@@ 6 3 -198.407152480307332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4206 %
Double Excitation Contribution : 27.5794 %
||T1||/||T2|| : 1.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.846246 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.497488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.170201
Printed all double excitations greater than 0.105032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8711 %
Double Excitation Contribution : 77.1289 %
||T1||/||T2|| : 0.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.463586 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.842148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.095648
Printed all double excitations greater than 0.175646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8943 %
Double Excitation Contribution : 9.1057 %
||T1||/||T2|| : 3.1595
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 | | 0.940901 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.184526 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.072104 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066202 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.067301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190677
Printed all double excitations greater than 0.060351
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= 0.882871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147987 4.026919
2 0.541785 14.742714
3 0.882871 24.024155
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.407152478784468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4321 %
Double Excitation Contribution : 27.5679 %
||T1||/||T2|| : 1.6209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.846314 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.497371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.170214
Printed all double excitations greater than 0.105010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8654 %
Double Excitation Contribution : 77.1346 %
||T1||/||T2|| : 0.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.463520 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.842174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.095636
Printed all double excitations greater than 0.175653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8972 %
Double Excitation Contribution : 9.1028 %
||T1||/||T2|| : 3.1600
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 | | 0.940920 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.184484 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.072104 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066176 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.067302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190680
Printed all double excitations greater than 0.060342
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= 0.541785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150346 4.091118
2 0.551945 15.019198
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= 0.551945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150279 4.089291
2 0.551671 15.011745
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= 0.551671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150280 4.089339
2 0.551679 15.011950
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.738344903306711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4638 %
Double Excitation Contribution : 26.5362 %
||T1||/||T2|| : 1.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.852370 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.487081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.171422
Printed all double excitations greater than 0.103027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3617 %
Double Excitation Contribution : 77.6383 %
||T1||/||T2|| : 0.5367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.457534 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.844286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.094576
Printed all double excitations greater than 0.176225
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152665 4.154216
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152652 4.153867
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.137372130628677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4443 %
Double Excitation Contribution : 25.5557 %
||T1||/||T2|| : 1.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.858082 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.477104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.172562
Printed all double excitations greater than 0.101105
*******************************************************************************
--------------------------
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= 0.859014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1390295294 3.7831859402
2 0.4542234291 12.3600482473
3 0.8558097787 23.2877686991
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.150994411785035
@@ 6 2 -198.835800512021791
@@ 6 3 -198.434214162444647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7836 %
Double Excitation Contribution (+/-): 0.1258 % / 6.0906 %
||T1||/||T2|| : 3.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.961481 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.231164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.193684
Printed all double excitations greater than 0.049865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9055 %
Double Excitation Contribution (+/-): 1.6186 % / 55.4760 %
||T1||/||T2|| : 0.8669
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 | | -0.145632 |
| 5 2 | 1 1 | 15 | | 0.624865 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.716602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.131005
Printed all double excitations greater than 0.151122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1702 %
Double Excitation Contribution (+/-): 0.6006 % / 2.2292 %
||T1||/||T2|| : 5.8599
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 | | 0.952789 |
| 5 2 | 2 1 | 16 | | 0.231825 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.086443 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038659 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057030 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.051538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033644
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= 0.855810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139039 3.783445
2 0.454335 12.363086
3 0.855794 23.287349
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.434229594394822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7869 %
Double Excitation Contribution (+/-): 0.1258 % / 6.0873 %
||T1||/||T2|| : 3.8852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.961497 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.231091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.193687
Printed all double excitations greater than 0.049852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9014 %
Double Excitation Contribution (+/-): 1.6186 % / 55.4800 %
||T1||/||T2|| : 0.8668
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 | | -0.145634 |
| 5 2 | 1 1 | 15 | | 0.624833 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.716629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.130998
Printed all double excitations greater than 0.151127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1702 %
Double Excitation Contribution (+/-): 0.6006 % / 2.2292 %
||T1||/||T2|| : 5.8599
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 | | 0.952789 |
| 5 2 | 2 1 | 16 | | 0.231825 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.086443 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038659 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057030 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.051538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033644
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= 0.454335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141027 3.837548
2 0.467191 12.712926
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= 0.467191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140968 3.835939
2 0.466824 12.702924
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= 0.466824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140969 3.835965
2 0.466834 12.703201
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.823189874343115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1655 %
Double Excitation Contribution (+/-): 0.1263 % / 5.7083 %
||T1||/||T2|| : 4.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.963489 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.222977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194078
Printed all double excitations greater than 0.048310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0679 %
Double Excitation Contribution (+/-): 1.6397 % / 56.2924 %
||T1||/||T2|| : 0.8521
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 | | -0.150396 |
| 5 2 | 1 1 | 15 | | 0.616474 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.721188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.129720
Printed all double excitations greater than 0.152226
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142367 3.874005
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142367 3.874011
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 -199.147656650909795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4054 %
Double Excitation Contribution (+/-): 0.1267 % / 5.4679 %
||T1||/||T2|| : 4.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.964746 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.217677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194325
Printed all double excitations greater than 0.047306
*******************************************************************************
--------------------------
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= 0.886205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1479615997 4.0262399371
2 0.5416757806 14.7397477836
3 0.8828714608 24.0241545291
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.142062341480568
@@ 7 2 -198.748348160538200
@@ 7 3 -198.407152480307332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4206 %
Double Excitation Contribution : 27.5794 %
||T1||/||T2|| : 1.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.846246 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.497488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.170201
Printed all double excitations greater than 0.105032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8711 %
Double Excitation Contribution : 77.1289 %
||T1||/||T2|| : 0.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.463586 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.842148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.095648
Printed all double excitations greater than 0.175646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8943 %
Double Excitation Contribution : 9.1057 %
||T1||/||T2|| : 3.1595
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 | | 0.940901 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.184526 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.072104 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066202 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.067301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190677
Printed all double excitations greater than 0.060351
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= 0.882871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147987 4.026919
2 0.541785 14.742714
3 0.882871 24.024155
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.407152478784468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4321 %
Double Excitation Contribution : 27.5679 %
||T1||/||T2|| : 1.6209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.846314 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.497371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.170214
Printed all double excitations greater than 0.105010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8654 %
Double Excitation Contribution : 77.1346 %
||T1||/||T2|| : 0.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.463520 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.842174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.095636
Printed all double excitations greater than 0.175653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8972 %
Double Excitation Contribution : 9.1028 %
||T1||/||T2|| : 3.1600
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 | | 0.940920 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.184484 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.072104 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066176 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.067302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190680
Printed all double excitations greater than 0.060342
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= 0.541785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150346 4.091118
2 0.551945 15.019198
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= 0.551945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150279 4.089291
2 0.551671 15.011745
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= 0.551671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150280 4.089339
2 0.551679 15.011950
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.738344903306711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4638 %
Double Excitation Contribution : 26.5362 %
||T1||/||T2|| : 1.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.852370 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.487081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.171422
Printed all double excitations greater than 0.103027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3617 %
Double Excitation Contribution : 77.6383 %
||T1||/||T2|| : 0.5367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.457534 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.844286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.094576
Printed all double excitations greater than 0.176225
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152665 4.154216
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152652 4.153867
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.137372130628677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4443 %
Double Excitation Contribution : 25.5557 %
||T1||/||T2|| : 1.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.858082 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.477104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.172562
Printed all double excitations greater than 0.101105
*******************************************************************************
--------------------------
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= 0.859014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1390295294 3.7831859402
2 0.4542234291 12.3600482473
3 0.8558097787 23.2877686991
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.150994411785035
@@ 7 2 -198.835800512021791
@@ 7 3 -198.434214162444647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7836 %
Double Excitation Contribution (+/-): 0.1258 % / 6.0906 %
||T1||/||T2|| : 3.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.961481 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.231164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.193684
Printed all double excitations greater than 0.049865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9055 %
Double Excitation Contribution (+/-): 1.6186 % / 55.4760 %
||T1||/||T2|| : 0.8669
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 | | -0.145632 |
| 5 3 | 1 1 | 18 | | 0.624865 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.716602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.131005
Printed all double excitations greater than 0.151122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1702 %
Double Excitation Contribution (+/-): 0.6006 % / 2.2292 %
||T1||/||T2|| : 5.8599
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 | | 0.952789 |
| 5 3 | 2 1 | 19 | | 0.231825 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.086443 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038659 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057030 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.051538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033644
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= 0.855810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139039 3.783445
2 0.454335 12.363086
3 0.855794 23.287349
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.434229594394822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7869 %
Double Excitation Contribution (+/-): 0.1258 % / 6.0873 %
||T1||/||T2|| : 3.8852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.961497 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.231091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.193687
Printed all double excitations greater than 0.049852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9014 %
Double Excitation Contribution (+/-): 1.6186 % / 55.4800 %
||T1||/||T2|| : 0.8668
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 | | -0.145634 |
| 5 3 | 1 1 | 18 | | 0.624833 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.716629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.130998
Printed all double excitations greater than 0.151127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1702 %
Double Excitation Contribution (+/-): 0.6006 % / 2.2292 %
||T1||/||T2|| : 5.8599
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 | | 0.952789 |
| 5 3 | 2 1 | 19 | | 0.231825 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.086443 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038659 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057030 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.051538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033644
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= 0.454335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141027 3.837548
2 0.467191 12.712926
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= 0.467191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140968 3.835939
2 0.466824 12.702924
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= 0.466824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140969 3.835965
2 0.466834 12.703201
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.823189874343143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1655 %
Double Excitation Contribution (+/-): 0.1263 % / 5.7083 %
||T1||/||T2|| : 4.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.963489 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.222977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194078
Printed all double excitations greater than 0.048310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0679 %
Double Excitation Contribution (+/-): 1.6397 % / 56.2924 %
||T1||/||T2|| : 0.8521
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 | | -0.150396 |
| 5 3 | 1 1 | 18 | | 0.616474 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.721188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.129720
Printed all double excitations greater than 0.152226
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142367 3.874005
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142367 3.874011
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 -199.147656650909795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4054 %
Double Excitation Contribution (+/-): 0.1267 % / 5.4679 %
||T1||/||T2|| : 4.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.964746 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.217677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194325
Printed all double excitations greater than 0.047306
*******************************************************************************
--------------------------
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= 0.995905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172472944 5.9115995955
2 0.5575839163 15.1726301752
3 0.9931284610 27.0244001225
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.072776646791738
@@ 8 2 -198.732440024874364
@@ 8 3 -198.296895480141444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0348 %
Double Excitation Contribution : 99.9652 %
||T1||/||T2|| : 0.0187
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 | | 0.009780 |
| 3 6 | 1 1 | 24 | | -0.009780 |
| 6 3 | 1 1 | 14 | | -0.007106 |
| 7 2 | 1 1 | 7 | | 0.007106 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700175 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.003733
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0745 %
Double Excitation Contribution : 99.9255 %
||T1||/||T2|| : 0.0273
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 | | -0.014906 |
| 3 6 | 1 1 | 24 | | -0.014906 |
| 6 3 | 1 1 | 14 | | -0.010232 |
| 7 2 | 1 1 | 7 | | -0.010232 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693290 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.005457
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1871 %
Double Excitation Contribution : 7.8129 %
||T1||/||T2|| : 3.4350
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 | | -0.670755 |
| 3 6 | 1 1 | 24 | | 0.670758 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.134191 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.134190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192028
Printed all double excitations greater than 0.055903
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= 0.993128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217329 5.913829
2 0.557833 15.179395
3 0.993123 27.024240
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.296901364320661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0348 %
Double Excitation Contribution : 99.9652 %
||T1||/||T2|| : 0.0187
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 | | 0.009783 |
| 3 6 | 1 1 | 24 | | -0.009783 |
| 6 3 | 1 1 | 14 | | -0.007105 |
| 7 2 | 1 1 | 7 | | 0.007105 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700175 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.003733
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0745 %
Double Excitation Contribution : 99.9255 %
||T1||/||T2|| : 0.0273
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 | | -0.014914 |
| 3 6 | 1 1 | 24 | | -0.014914 |
| 6 3 | 1 1 | 14 | | -0.010237 |
| 7 2 | 1 1 | 7 | | -0.010237 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693278 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.005460
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1871 %
Double Excitation Contribution : 7.8129 %
||T1||/||T2|| : 3.4350
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 | | -0.670755 |
| 3 6 | 1 1 | 24 | | 0.670758 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.134191 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.134190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192028
Printed all double excitations greater than 0.055903
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= 0.557833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229008 6.231611
2 0.590871 16.078417
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= 0.590871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228194 6.209487
2 0.588711 16.019638
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= 0.588711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228248 6.210943
2 0.588854 16.023521
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= 0.588854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228244 6.210847
2 0.588844 16.023264
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.701179818966295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0372 %
Double Excitation Contribution : 99.9628 %
||T1||/||T2|| : 0.0193
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 | | 0.010217 |
| 3 6 | 1 1 | 24 | | -0.010217 |
| 6 3 | 1 1 | 14 | | -0.007301 |
| 7 2 | 1 1 | 7 | | 0.007301 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700092 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.003856
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0958 %
Double Excitation Contribution : 99.9042 %
||T1||/||T2|| : 0.0310
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 | | -0.017358 |
| 3 6 | 1 1 | 24 | | -0.017358 |
| 6 3 | 1 1 | 14 | | -0.011407 |
| 7 2 | 1 1 | 7 | | -0.011407 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691421 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.006189
Printed all double excitations greater than 0.199904
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236571 6.437411
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236391 6.432519
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236395 6.432625
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.053629328669757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0389 %
Double Excitation Contribution : 99.9611 %
||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 | | 0.010511 |
| 3 6 | 1 1 | 24 | | -0.010511 |
| 6 3 | 1 1 | 14 | | -0.007450 |
| 7 2 | 1 1 | 7 | | 0.007450 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700042 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.003942
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.
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= 0.969663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2202697538 5.9938449001
2 0.4676200932 12.7245900194
3 0.9665950073 26.3023881193
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.069754187368375
@@ 8 2 -198.822403847989165
@@ 8 3 -198.323428933847197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1407 %
Double Excitation Contribution (+/-): 0.0700 % / 99.7893 %
||T1||/||T2|| : 0.0375
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 | | -0.019669 |
| 3 6 | 1 1 | 24 | | -0.019669 |
| 6 3 | 1 1 | 14 | | 0.014160 |
| 7 2 | 1 1 | 7 | | 0.014160 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699562 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.007501
Printed all double excitations greater than 0.199859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2126 %
Double Excitation Contribution (+/-): 0.0896 % / 99.6978 %
||T1||/||T2|| : 0.0462
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 | | 0.024254 |
| 3 6 | 1 1 | 24 | | -0.024254 |
| 6 3 | 1 1 | 14 | | 0.017635 |
| 7 2 | 1 1 | 7 | | -0.017635 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.692958 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.692958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.009222
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0828 %
Double Excitation Contribution (+/-): 0.5375 % / 4.3797 %
||T1||/||T2|| : 4.3973
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 | | 0.672382 |
| 3 6 | 1 1 | 24 | | 0.672382 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.064139 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.064139 |
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | -0.052965 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.098672 |
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | -0.052966 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.098673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195021
Printed all double excitations greater than 0.044350
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= 0.966595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220358 5.996257
2 0.467903 12.732289
3 0.966585 26.302116
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.323438949950571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1407 %
Double Excitation Contribution (+/-): 0.0700 % / 99.7893 %
||T1||/||T2|| : 0.0375
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 | | -0.019676 |
| 3 6 | 1 1 | 24 | | -0.019676 |
| 6 3 | 1 1 | 14 | | 0.014159 |
| 7 2 | 1 1 | 7 | | 0.014159 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699562 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.007502
Printed all double excitations greater than 0.199859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2129 %
Double Excitation Contribution (+/-): 0.0896 % / 99.6975 %
||T1||/||T2|| : 0.0462
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 | | 0.024276 |
| 3 6 | 1 1 | 24 | | -0.024276 |
| 6 3 | 1 1 | 14 | | 0.017646 |
| 7 2 | 1 1 | 7 | | -0.017646 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.692944 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.692944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.009229
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0828 %
Double Excitation Contribution (+/-): 0.5375 % / 4.3797 %
||T1||/||T2|| : 4.3973
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 | | 0.672382 |
| 3 6 | 1 1 | 24 | | 0.672382 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.064139 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.064139 |
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | -0.052965 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.098672 |
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | -0.052966 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.098673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195021
Printed all double excitations greater than 0.044350
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= 0.467903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233343 6.349596
2 0.506072 13.770924
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= 0.506072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232440 6.325021
2 0.503606 13.703804
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= 0.503606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232499 6.326615
2 0.503767 13.708185
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= 0.503767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232495 6.326511
2 0.503756 13.707899
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.786267920974609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1509 %
Double Excitation Contribution (+/-): 0.0688 % / 99.7803 %
||T1||/||T2|| : 0.0389
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 | | -0.020618 |
| 3 6 | 1 1 | 24 | | -0.020618 |
| 6 3 | 1 1 | 14 | | 0.014592 |
| 7 2 | 1 1 | 7 | | 0.014592 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699450 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.007769
Printed all double excitations greater than 0.199849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2795 %
Double Excitation Contribution (+/-): 0.0897 % / 99.6308 %
||T1||/||T2|| : 0.0529
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 | | 0.028762 |
| 3 6 | 1 1 | 24 | | -0.028762 |
| 6 3 | 1 1 | 14 | | 0.019944 |
| 7 2 | 1 1 | 7 | | -0.019944 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690693 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.010573
Printed all double excitations greater than 0.199720
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238630 6.493452
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238498 6.489870
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238501 6.489947
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.051522774614085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1557 %
Double Excitation Contribution (+/-): 0.0684 % / 99.7759 %
||T1||/||T2|| : 0.0395
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 | | -0.021036 |
| 3 6 | 1 1 | 24 | | -0.021036 |
| 6 3 | 1 1 | 14 | | 0.014809 |
| 7 2 | 1 1 | 7 | | 0.014809 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699405 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.007893
Printed all double excitations greater than 0.199844
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7163055218
Total MP2 energy: -199.2627323685
Total CC2 energy: -199.2742072353
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9249065 | 25.16799 | 202993.517 | 86.42 |
| ^1Ag | 2 | 1.0481657 | 28.52204 | 230045.780 | 92.10 |
| ^1Ag | 3 | 1.0532887 | 28.66144 | 231170.147 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8494381 | 23.11439 | 186430.119 | 98.49 |
| ^3Ag | 2 | 0.9818642 | 26.71788 | 215494.283 | 98.54 |
| ^3Ag | 3 | 1.0237461 | 27.85755 | 224686.298 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1119378 | 3.04598 | 24567.499 | 94.03 |
| ^1B3u | 2 | 0.9286796 | 25.27066 | 203821.620 | 88.46 |
| ^1B3u | 3 | 0.9479264 | 25.79439 | 208045.789 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0718176 | 1.95426 | 15762.151 | 98.46 |
| ^3B3u | 2 | 0.9060507 | 24.65489 | 198855.134 | 98.33 |
| ^3B3u | 3 | 0.9249582 | 25.16939 | 203004.864 | 95.16 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1119378 | 3.04598 | 24567.499 | 94.03 |
| ^1B2u | 2 | 0.9286796 | 25.27066 | 203821.620 | 88.46 |
| ^1B2u | 3 | 0.9479264 | 25.79439 | 208045.789 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0718176 | 1.95426 | 15762.151 | 98.46 |
| ^3B2u | 2 | 0.9060507 | 24.65489 | 198855.134 | 98.33 |
| ^3B2u | 3 | 0.9249582 | 25.16939 | 203004.864 | 95.16 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0467091 | 28.48240 | 229726.100 | 92.20 |
| ^1B1g | 2 | 1.0481640 | 28.52199 | 230045.401 | 91.55 |
| ^1B1g | 3 | 1.1207238 | 30.49645 | 245970.441 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0237448 | 27.85751 | 224686.018 | 97.56 |
| ^3B1g | 2 | 1.0466432 | 28.48061 | 229711.623 | 96.53 |
| ^3B1g | 3 | 1.1041072 | 30.04429 | 242323.525 | 96.39 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4983171 | 13.55990 | 109367.972 | 96.77 |
| ^1B1u | 2 | 0.9741831 | 26.50887 | 213808.479 | 93.31 |
| ^1B1u | 3 | 1.0195809 | 27.74421 | 223772.139 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1498364 | 4.07726 | 32885.296 | 99.54 |
| ^3B1u | 2 | 0.9163620 | 24.93548 | 201118.205 | 98.14 |
| ^3B1u | 3 | 0.9522549 | 25.91217 | 208995.796 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1908751 | 5.19397 | 41892.232 | 92.56 |
| ^1B2g | 2 | 0.8595087 | 23.38842 | 188640.355 | 92.74 |
| ^1B2g | 3 | 1.0111795 | 27.51559 | 221928.240 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1609739 | 4.38032 | 35329.692 | 98.25 |
| ^3B2g | 2 | 0.8393948 | 22.84110 | 184225.870 | 97.36 |
| ^3B2g | 3 | 0.9967443 | 27.12279 | 218760.094 | 96.35 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1908751 | 5.19397 | 41892.232 | 92.56 |
| ^1B3g | 2 | 0.8595087 | 23.38842 | 188640.355 | 92.74 |
| ^1B3g | 3 | 1.0111795 | 27.51559 | 221928.240 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1609739 | 4.38032 | 35329.692 | 98.25 |
| ^3B3g | 2 | 0.8393948 | 22.84110 | 184225.870 | 97.36 |
| ^3B3g | 3 | 0.9967443 | 27.12279 | 218760.094 | 96.35 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9730128 | 26.47702 | 213551.613 | 93.54 |
| ^1Au | 2 | 0.9741837 | 26.50889 | 213808.604 | 93.31 |
| ^1Au | 3 | 1.1941602 | 32.49475 | 262087.870 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9522506 | 25.91206 | 208994.845 | 97.58 |
| ^3Au | 2 | 0.9734751 | 26.48960 | 213653.081 | 97.19 |
| ^3Au | 3 | 1.1769190 | 32.02560 | 258303.864 | 96.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3493007114
2 ^1Ag -198.2260415294
3 ^1Ag -198.2209185366
1 ^3Ag -198.4247691035
2 ^3Ag -198.2923430298
3 ^3Ag -198.2504611276
1 ^1B3u -199.1622694743
2 ^1B3u -198.3455275955
3 ^1B3u -198.3262808631
1 ^3B3u -199.2023895885
2 ^3B3u -198.3681565717
3 ^3B3u -198.3492490062
1 ^1B2u -199.1622694743
2 ^1B2u -198.3455275955
3 ^1B2u -198.3262808631
1 ^3B2u -199.2023895885
2 ^3B2u -198.3681565717
3 ^3B2u -198.3492490062
1 ^1B1g -198.2274980958
2 ^1B1g -198.2260432535
3 ^1B1g -198.1534834340
1 ^3B1g -198.2504624007
2 ^3B1g -198.2275640596
3 ^3B1g -198.1701000045
1 ^1B1u -198.7758900855
2 ^1B1u -198.3000241171
3 ^1B1u -198.2546263409
1 ^3B1u -199.1243708015
2 ^3B1u -198.3578452614
3 ^3B1u -198.3219523129
1 ^1B2g -199.0833321788
2 ^1B2g -198.4146985271
3 ^1B2g -198.2630277618
1 ^3B2g -199.1132333118
2 ^3B2g -198.4348124016
3 ^3B2g -198.2774628994
1 ^1B3g -199.0833321788
2 ^1B3g -198.4146985271
3 ^1B3g -198.2630277618
1 ^3B3g -199.1132333118
2 ^3B3g -198.4348124016
3 ^3B3g -198.2774628994
1 ^1Au -198.3011944818
2 ^1Au -198.3000235477
3 ^1Au -198.0800470219
1 ^3Au -198.3219566474
2 ^3Au -198.3007321594
3 ^3Au -198.0972882213
Total SCF energy: -198.7163055218
Total RSTAR energy: -199.2742072353
Total CCSD energy: -199.2662074853
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3484224 | 9.48106 | 76469.887 | 0.11 |
| ^1Ag | 2 | 0.3523580 | 9.58815 | 77333.637 | 0.18 |
| ^1Ag | 3 | 0.7323109 | 19.92719 | 160723.662 | 25.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8370629 | 22.77764 | 183714.059 | 97.66 |
| ^3Ag | 2 | 0.9800910 | 26.66963 | 215105.105 | 98.62 |
| ^3Ag | 3 | 1.0294767 | 28.01349 | 225944.015 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1040129 | 2.83034 | 22828.196 | 89.81 |
| ^1B3u | 2 | 0.7385237 | 20.09625 | 162087.216 | 9.24 |
| ^1B3u | 3 | 0.9529502 | 25.93109 | 209148.388 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0677604 | 1.84385 | 14871.685 | 97.88 |
| ^3B3u | 2 | 0.6737726 | 18.33428 | 147875.981 | 19.83 |
| ^3B3u | 3 | 0.9071049 | 24.68358 | 199086.504 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1040129 | 2.83034 | 22828.196 | 89.81 |
| ^1B2u | 2 | 0.7385237 | 20.09625 | 162087.216 | 9.24 |
| ^1B2u | 3 | 0.9529502 | 25.93109 | 209148.388 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0677604 | 1.84385 | 14871.685 | 97.88 |
| ^3B2u | 2 | 0.6737726 | 18.33428 | 147875.981 | 19.83 |
| ^3B2u | 3 | 0.9071049 | 24.68358 | 199086.504 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3484214 | 9.48103 | 76469.657 | 0.05 |
| ^1B1g | 2 | 0.8430732 | 22.94119 | 185033.186 | 0.52 |
| ^1B1g | 3 | 1.0661300 | 29.01087 | 233988.484 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3421225 | 9.30963 | 75087.206 | 0.21 |
| ^3B1g | 2 | 0.7616101 | 20.72446 | 167154.089 | 1.32 |
| ^3B1g | 3 | 1.0319023 | 28.07949 | 226476.370 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4962996 | 13.50500 | 108925.165 | 93.97 |
| ^1B1u | 2 | 0.8243993 | 22.43305 | 180934.736 | 0.67 |
| ^1B1u | 3 | 0.8550667 | 23.26755 | 187665.449 | 9.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1332005 | 3.62457 | 29234.131 | 99.50 |
| ^3B1u | 2 | 0.3651246 | 9.93555 | 80135.588 | 0.25 |
| ^3B1u | 3 | 0.3665710 | 9.97491 | 80453.042 | 0.37 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1688081 | 4.59350 | 37049.086 | 83.82 |
| ^1B2g | 2 | 0.6732761 | 18.32077 | 147767.019 | 15.63 |
| ^1B2g | 3 | 0.8862050 | 24.11487 | 194499.517 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1506054 | 4.09818 | 33054.066 | 96.81 |
| ^3B2g | 2 | 0.5956627 | 16.20881 | 130732.860 | 31.24 |
| ^3B2g | 3 | 0.8590139 | 23.37496 | 188531.761 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1688081 | 4.59350 | 37049.086 | 83.82 |
| ^1B3g | 2 | 0.6732761 | 18.32077 | 147767.019 | 15.63 |
| ^1B3g | 3 | 0.8862050 | 24.11487 | 194499.517 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1506054 | 4.09818 | 33054.066 | 96.81 |
| ^3B3g | 2 | 0.5956627 | 16.20881 | 130732.860 | 31.24 |
| ^3B3g | 3 | 0.8590139 | 23.37496 | 188531.761 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3631250 | 9.88113 | 79696.725 | 0.06 |
| ^1Au | 2 | 0.8243993 | 22.43305 | 180934.736 | 0.67 |
| ^1Au | 3 | 0.9959055 | 27.09997 | 218575.983 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3651247 | 9.93555 | 80135.601 | 0.25 |
| ^3Au | 2 | 0.7386754 | 20.10038 | 162120.511 | 1.43 |
| ^3Au | 3 | 0.9696627 | 26.38587 | 212816.368 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9177850405
2 ^1Ag -198.9138495077
3 ^1Ag -198.5338965936
1 ^3Ag -198.4291446335
2 ^3Ag -198.2861165035
3 ^3Ag -198.2367307929
1 ^1B3u -199.1621945716
2 ^1B3u -198.5276837829
3 ^1B3u -198.3132573024
1 ^3B3u -199.1984471000
2 ^3B3u -198.5924349341
3 ^3B3u -198.3591026222
1 ^1B2u -199.1621945716
2 ^1B2u -198.5276837829
3 ^1B2u -198.3132573024
1 ^3B2u -199.1984471000
2 ^3B2u -198.5924349341
3 ^3B2u -198.3591026222
1 ^1B1g -198.9177860895
2 ^1B1g -198.4231342487
3 ^1B1g -198.2000774951
1 ^3B1g -198.9240849976
2 ^3B1g -198.5045974091
3 ^3B1g -198.2343052075
1 ^1B1u -198.7699079121
2 ^1B1u -198.4418081607
3 ^1B1u -198.4111407782
1 ^3B1u -199.1330069844
2 ^3B1u -198.9010828791
3 ^3B1u -198.8996364508
1 ^1B2g -199.0973994293
2 ^1B2g -198.5929314017
3 ^1B2g -198.3800024716
1 ^3B2g -199.1156020759
2 ^3B2g -198.6705447395
3 ^3B2g -198.4071935685
1 ^1B3g -199.0973994293
2 ^1B3g -198.5929314017
3 ^1B3g -198.3800024716
1 ^3B3g -199.1156020759
2 ^3B3g -198.6705447395
3 ^3B3g -198.4071935685
1 ^1Au -198.9030824828
2 ^1Au -198.4418081606
3 ^1Au -198.2703020187
1 ^3Au -198.9010828192
2 ^3Au -198.5275320787
3 ^3Au -198.2965447580
Total SCF energy: -198.7163055218
Total RSTAR energy: -199.2662074853
Total CC3 energy: -199.2900239412
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2178844 | 5.92894 | 47820.098 | 0.07 |
| ^1Ag | 2 | 0.2242816 | 6.10301 | 49224.117 | 0.12 |
| ^1Ag | 3 | 0.6064450 | 16.50221 | 133099.293 | 11.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8336818 | 22.68564 | 182972.011 | 96.78 |
| ^3Ag | 2 | 0.9768704 | 26.58200 | 214398.273 | 97.60 |
| ^3Ag | 3 | 1.0131277 | 27.56861 | 222355.829 | 29.01 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0990007 | 2.69395 | 21728.141 | 85.44 |
| ^1B3u | 2 | 0.6070475 | 16.51860 | 133231.516 | 11.60 |
| ^1B3u | 3 | 0.9490694 | 25.82549 | 208296.659 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0674767 | 1.83613 | 14809.419 | 97.03 |
| ^3B3u | 2 | 0.5388935 | 14.66404 | 118273.445 | 23.04 |
| ^3B3u | 3 | 0.9006449 | 24.50779 | 197668.697 | 96.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0990007 | 2.69395 | 21728.141 | 85.44 |
| ^1B2u | 2 | 0.6070475 | 16.51860 | 133231.516 | 11.60 |
| ^1B2u | 3 | 0.9490694 | 25.82549 | 208296.659 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0674767 | 1.83613 | 14809.419 | 97.03 |
| ^3B2u | 2 | 0.5388935 | 14.66404 | 118273.445 | 23.04 |
| ^3B2u | 3 | 0.9006449 | 24.50779 | 197668.697 | 96.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2178848 | 5.92895 | 47820.180 | 0.03 |
| ^1B1g | 2 | 0.6113614 | 16.63599 | 134178.314 | 0.10 |
| ^1B1g | 3 | 1.0224409 | 27.82203 | 224399.828 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2084097 | 5.67112 | 45740.632 | 0.13 |
| ^3B1g | 2 | 0.5334810 | 14.51676 | 117085.550 | 0.30 |
| ^3B1g | 3 | 1.0111662 | 27.51523 | 221925.332 | 0.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4758870 | 12.94954 | 104445.119 | 90.68 |
| ^1B1u | 2 | 0.5888459 | 16.02331 | 129236.728 | 0.10 |
| ^1B1u | 3 | 0.6552679 | 17.83075 | 143814.669 | 6.57 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1432766 | 3.89876 | 31445.589 | 99.44 |
| ^3B1u | 2 | 0.2385015 | 6.48996 | 52345.023 | 0.16 |
| ^3B1u | 3 | 0.2402137 | 6.53655 | 52720.808 | 0.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1526518 | 4.15387 | 33503.200 | 74.44 |
| ^1B2g | 2 | 0.5516790 | 15.01195 | 121079.552 | 22.36 |
| ^1B2g | 3 | 0.8828715 | 24.02415 | 193767.887 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1423673 | 3.87401 | 31246.008 | 94.41 |
| ^3B2g | 2 | 0.4668341 | 12.70320 | 102458.234 | 42.07 |
| ^3B2g | 3 | 0.8557943 | 23.28735 | 187825.147 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1526518 | 4.15387 | 33503.200 | 74.44 |
| ^1B3g | 2 | 0.5516790 | 15.01195 | 121079.552 | 22.36 |
| ^1B3g | 3 | 0.8828715 | 24.02415 | 193767.887 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1423673 | 3.87401 | 31246.008 | 94.41 |
| ^3B3g | 2 | 0.4668341 | 12.70320 | 102458.234 | 42.07 |
| ^3B3g | 3 | 0.8557943 | 23.28735 | 187825.147 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2363946 | 6.43262 | 51882.620 | 0.04 |
| ^1Au | 2 | 0.5888441 | 16.02326 | 129236.345 | 0.10 |
| ^1Au | 3 | 0.9931226 | 27.02424 | 217965.209 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2385012 | 6.48995 | 52344.955 | 0.16 |
| ^3Au | 2 | 0.5037560 | 13.70790 | 110561.666 | 0.28 |
| ^3Au | 3 | 0.9665850 | 26.30212 | 212140.883 | 95.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0721395425
2 ^1Ag -199.0657423585
3 ^1Ag -198.6835789361
1 ^3Ag -198.4563421093
2 ^3Ag -198.3131535233
3 ^3Ag -198.2768962311
1 ^1B3u -199.1910232445
2 ^1B3u -198.6829764818
3 ^1B3u -198.3409545217
1 ^3B3u -199.2225472624
2 ^3B3u -198.7511304680
3 ^3B3u -198.3893790825
1 ^1B2u -199.1910232445
2 ^1B2u -198.6829764818
3 ^1B2u -198.3409545217
1 ^3B2u -199.2225472624
2 ^3B2u -198.7511304680
3 ^3B2u -198.3893790825
1 ^1B1g -199.0721391694
2 ^1B1g -198.6786625524
3 ^1B1g -198.2675830853
1 ^3B1g -199.0816142835
2 ^3B1g -198.7565429178
3 ^3B1g -198.2788577189
1 ^1B1u -198.8141369600
2 ^1B1u -198.7011780764
3 ^1B1u -198.6347560892
1 ^3B1u -199.1467472932
2 ^3B1u -199.0515224651
3 ^3B1u -199.0498102640
1 ^1B2g -199.1373721306
2 ^1B2g -198.7383449033
3 ^1B2g -198.4071524788
1 ^3B2g -199.1476566509
2 ^3B2g -198.8231898743
3 ^3B2g -198.4342295944
1 ^1B3g -199.1373721306
2 ^1B3g -198.7383449033
3 ^1B3g -198.4071524788
1 ^3B3g -199.1476566509
2 ^3B3g -198.8231898743
3 ^3B3g -198.4342295944
1 ^1Au -199.0536293287
2 ^1Au -198.7011798190
3 ^1Au -198.2969013643
1 ^3Au -199.0515227746
2 ^3Au -198.7862679210
3 ^3Au -198.3234389500
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10832.173 3069.290
Date and time (Linux) : Wed Oct 9 12:52:44 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 0 minutes 33 seconds
Total wall time used in DALTON: 51 minutes 9 seconds
Date and time (Linux) : Wed Oct 9 12:52:44 2019
Host name : nazare087.cluster
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