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BSE-PES/Data/diatomics/F2/TZ/f2_f2-19.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 10:07:58 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.95000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
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: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.602771 0.000000 1.000000 0.000000
IC 9.602771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52628.46 MHz ( 1.755496 cm-1)
@ Nuclear repulsion energy : 42.631578947368 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 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.09 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
-26.404829 -2.061090 -0.736824
Huckel EHT eigenvalues for symmetry : 2
-0.876919
Huckel EHT eigenvalues for symmetry : 3
-0.876919
Huckel EHT eigenvalues for symmetry : 5
-26.403944 -1.343428 -0.420285
Huckel EHT eigenvalues for symmetry : 6
-0.583081
Huckel EHT eigenvalues for symmetry : 7
-0.583081
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:07:58 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.112406918 3.78D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990090
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.508077149 8.71D-01 -3.96D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985348
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.532960396 2.20D-01 -2.49D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992396
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.535031574 5.34D-02 -2.07D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990074
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.535165603 5.98D-03 -1.34D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990549
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.535167284 6.95D-04 -1.68D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990501
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.535167309 6.97D-05 -2.55D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990505
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.535167309 6.31D-06 -3.18D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990505
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.535167309 7.04D-07 -2.10D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.535167309497 7.04D-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 -26.38118708 -2.16398337 -0.92536924 0.68784800 0.85442202
1.90951048 2.83138388 3.36181297 4.44143511 6.61316300
7.27153801 8.70123858 9.22708762 11.04317990 13.91110438
22.22951402
2 B3u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307
7.09872358 8.81355035 9.25313855
3 B2u -0.98056120 0.79031824 2.07038242 3.77311962 6.66593307
7.09872358 8.81355035 9.25313855
4 B1g 1.90951048 6.61316300 8.70123858
5 B1u -26.38009335 -1.34414381 0.53276248 0.96444348 1.38826999
2.52047541 3.03140849 3.63252810 7.03556201 8.01844737
8.31413926 9.00355629 10.85726225 13.73782291 19.11372147
22.39124795
6 B2g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804
8.90304975 9.38708075 10.45240351
7 B3g -0.52551427 0.96124965 3.23601909 4.35323711 7.50370804
8.90304975 9.38708075 10.45240351
8 Au 2.52047541 8.31413926 9.00355629
E(LUMO) : 0.53276248 au (symmetry 5)
- E(HOMO) : -0.52551427 au (symmetry 7)
------------------------------------------
gap : 1.05827675 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.131 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.535167309497
@ Nuclear repulsion: 42.631578947368
@ Electronic energy: -241.166746256866
@ Final gradient norm: 0.000000704037
Date and time (Linux) : Wed Oct 9 10:07:58 2019
Host name : nazare020.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 0.7036 -0.0093 0.0050 0.0361 -0.0348 -0.0000 -0.2255
2 F :s -0.0110 0.6169 0.2601 -0.1915 -0.0939 -0.0000 -1.0592
3 F :s 0.0043 -0.0034 -0.0139 -0.5172 -0.0351 -0.0000 0.6120
4 F :s 0.0010 -0.1016 0.1767 1.9868 -0.0859 0.0000 -0.9126
5 F :pz -0.0047 -0.2660 0.6607 -0.1363 0.0586 0.0000 0.4118
6 F :pz 0.0027 0.0286 -0.0161 -0.0934 0.8006 -0.0000 -1.1107
7 F :pz 0.0015 0.0698 -0.0734 0.0416 -1.1747 -0.0000 0.5845
8 F :dxx 0.0008 -0.0026 0.0022 -0.0498 0.0066 0.0027 0.0782
9 F :dyy 0.0008 -0.0026 0.0022 -0.0498 0.0066 -0.0027 0.0782
10 F :dzz 0.0010 0.0088 -0.0108 -0.0552 -0.0145 -0.0000 0.0604
11 F :dxx 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 -0.3210 0.6994
12 F :dyy 0.0016 -0.0046 -0.0037 -0.3689 -0.0335 0.3210 0.6994
13 F :dzz 0.0013 0.0140 -0.0272 -0.3822 -0.0347 -0.0000 0.0601
14 F :fxxz -0.0000 0.0003 -0.0020 0.0013 -0.0571 0.0088 0.0706
15 F :fyyz -0.0000 0.0003 -0.0020 0.0013 -0.0571 -0.0088 0.0706
16 F :fzzz 0.0000 -0.0049 0.0037 0.0087 -0.0517 0.0000 0.0707
Orbital 8 9 10 11 12 13
1 F :s 0.6497 -0.1760 -0.0000 0.0124 -0.0000 0.1663
2 F :s 2.9004 -0.7720 -0.0000 -0.2137 -0.0000 0.5104
3 F :s -0.7545 0.0136 0.0000 0.0418 0.0000 -0.2778
4 F :s 0.2093 0.3814 0.0000 -0.2110 -0.0000 -0.0674
5 F :pz 0.7415 2.3841 0.0000 0.7376 0.0000 0.3480
6 F :pz -1.4316 -3.5748 -0.0000 -0.0690 -0.0000 -3.6173
7 F :pz 0.1706 -0.3242 -0.0000 -0.1608 -0.0000 0.4640
8 F :dxx -0.1160 0.0138 0.0115 -0.1212 -0.4070 -0.1522
9 F :dyy -0.1160 0.0138 -0.0115 -0.1212 0.4070 -0.1522
10 F :dzz -0.1170 0.0029 -0.0000 0.2809 0.0000 0.1585
11 F :dxx -0.5049 -0.0337 -0.0530 0.2072 0.1821 -0.0057
12 F :dyy -0.5049 -0.0337 0.0530 0.2072 -0.1821 -0.0057
13 F :dzz -0.8192 0.2742 -0.0000 -0.0747 0.0000 -0.0846
14 F :fxxz 0.1016 0.2174 -0.3271 0.0640 -0.0004 0.6130
15 F :fyyz 0.1016 0.2174 0.3271 0.0640 0.0004 0.6130
16 F :fzzz 0.0863 0.3005 0.0000 -0.1878 0.0000 0.5138
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363
2 F :px 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278
3 F :px -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915
4 F :dxz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222
5 F :dxz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904
6 F :fxxx -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508
7 F :fxyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508
8 F :fxzz 0.0053 0.0597 0.0019 -0.3028 0.4414 -0.0000 -0.4574
Orbital 8
1 F :px 0.0174
2 F :px 0.1852
3 F :px -0.0214
4 F :dxz 0.7895
5 F :dxz -0.3675
6 F :fxxx -0.0942
7 F :fxyy -0.0942
8 F :fxzz 0.1169
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6681 -0.1808 0.2201 -2.4438 -0.1041 -0.0000 0.0363
2 F :py 0.0045 -0.8716 0.0937 3.9803 -0.4753 0.0000 3.1278
3 F :py -0.0596 0.8410 -0.1149 0.2532 0.1369 -0.0000 -0.3915
4 F :dyz -0.0111 0.0054 0.0144 0.0126 -0.2632 -0.0000 -0.1222
5 F :dyz -0.0281 0.0412 0.5984 0.1064 0.1952 0.0000 0.0904
6 F :fxxy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 0.4264 -0.5508
7 F :fyyy -0.0011 0.0616 -0.0054 -0.2883 -0.0088 -0.1421 -0.5508
8 F :fyzz 0.0053 0.0597 0.0019 -0.3028 0.4414 0.0000 -0.4574
Orbital 8
1 F :py 0.0174
2 F :py 0.1852
3 F :py -0.0214
4 F :dyz 0.7895
5 F :dyz -0.3675
6 F :fxxy -0.0942
7 F :fyyy -0.0942
8 F :fyzz 0.1169
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0054 -0.0229 0.8141
2 F :dxy 0.6420 0.1059 -0.3641
3 F :fxyz -0.0175 0.6541 0.0008
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7026 0.0044 0.0003 0.0091 -0.1359 -0.0000 -0.0295
2 F :s -0.0148 0.7026 -0.3647 0.1656 -0.7920 -0.0000 -0.2317
3 F :s 0.0051 0.0008 0.0188 -0.2102 -0.9023 0.0000 0.3747
4 F :s -0.0018 0.0804 -2.5829 0.4959 9.9518 -0.0000 1.6987
5 F :pz -0.0052 0.2254 0.3179 -0.7927 0.2912 -0.0000 -0.8818
6 F :pz 0.0079 -0.0282 0.0104 -0.1548 -0.1463 0.0000 -0.4601
7 F :pz 0.0033 -0.0487 1.9079 0.8230 -3.5934 0.0000 -1.0411
8 F :dxx 0.0010 0.0018 -0.0051 -0.0182 -0.0664 -0.0018 0.0397
9 F :dyy 0.0010 0.0018 -0.0051 -0.0182 -0.0664 0.0018 0.0397
10 F :dzz 0.0009 -0.0025 0.0114 -0.0201 -0.0754 0.0000 0.0173
11 F :dxx 0.0020 0.0046 0.0374 -0.1066 -0.7214 0.3991 0.0457
12 F :dyy 0.0020 0.0046 0.0374 -0.1066 -0.7214 -0.3991 0.0457
13 F :dzz 0.0002 -0.0037 -0.0833 -0.3432 -0.5248 0.0000 1.2726
14 F :fxxz -0.0003 0.0005 0.0058 0.0112 0.0178 0.0033 -0.0196
15 F :fyyz -0.0003 0.0005 0.0058 0.0112 0.0178 -0.0033 -0.0196
16 F :fzzz -0.0001 0.0014 0.0201 0.0298 -0.0182 0.0000 -0.0951
Orbital 8 9 10 11 12
1 F :s -0.4552 0.0343 0.1224 0.0000 -0.0000
2 F :s -2.2634 0.1745 0.6353 0.0000 -0.0000
3 F :s 1.2987 -0.6536 0.0572 -0.0000 0.0000
4 F :s -6.2660 0.1751 1.6912 0.0000 -0.0000
5 F :pz 0.1204 -2.4541 0.7143 -0.0000 -0.0000
6 F :pz -0.2659 5.7071 -0.3187 0.0000 0.0000
7 F :pz 1.9377 0.8479 -1.2800 0.0000 0.0000
8 F :dxx 0.1432 -0.0383 0.1303 0.1594 -0.3836
9 F :dyy 0.1432 -0.0383 0.1303 -0.1594 0.3836
10 F :dzz 0.1331 -0.0658 -0.2663 0.0000 0.0000
11 F :dxx 1.2211 -0.3044 -0.2191 -0.0232 0.2566
12 F :dyy 1.2211 -0.3044 -0.2191 0.0232 -0.2566
13 F :dzz 0.8489 -1.2728 0.8005 -0.0000 0.0000
14 F :fxxz 0.0133 -0.0782 -0.1151 -0.3590 -0.1746
15 F :fyyz 0.0133 -0.0782 -0.1151 0.3590 0.1746
16 F :fzzz 0.0103 -0.3686 -0.4058 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482
2 F :px 0.0047 -0.8681 0.9094 4.4527 0.0000 2.0237 -3.4051
3 F :px 0.0848 1.5420 -0.5203 0.1549 -0.0000 -0.5601 0.3084
4 F :dxz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190
5 F :dxz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389
6 F :fxxx 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892
7 F :fxyy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892
8 F :fxzz 0.0010 0.0617 -0.0852 -0.3307 -0.0000 -0.3708 0.5108
Orbital 8
1 F :px 0.8074
2 F :px -2.1572
3 F :px -0.2725
4 F :dxz -0.0766
5 F :dxz 1.0343
6 F :fxxx 0.3132
7 F :fxyy 0.3132
8 F :fxzz -0.5395
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7694 -0.2125 -0.7380 -2.4960 -0.0000 -0.0246 0.2482
2 F :py 0.0047 -0.8681 0.9094 4.4527 -0.0000 2.0237 -3.4051
3 F :py 0.0848 1.5420 -0.5203 0.1549 0.0000 -0.5601 0.3084
4 F :dyz 0.0020 0.0140 -0.0148 0.0071 -0.0000 -0.6712 -0.5190
5 F :dyz 0.0023 -0.0376 1.1263 -0.5867 0.0000 0.5401 0.5389
6 F :fxxy 0.0006 0.0584 -0.0714 -0.2934 0.4400 -0.3314 0.4892
7 F :fyyy 0.0006 0.0584 -0.0714 -0.2934 -0.1467 -0.3314 0.4892
8 F :fyzz 0.0010 0.0617 -0.0852 -0.3307 0.0000 -0.3708 0.5108
Orbital 8
1 F :py 0.8074
2 F :py -2.1572
3 F :py -0.2725
4 F :dyz -0.0766
5 F :dyz 1.0343
6 F :fxxy 0.3132
7 F :fyyy 0.3132
8 F :fyzz -0.5395
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0035 -0.3188 -0.7672
2 F :dxy 0.7982 0.0463 0.5131
3 F :fxyz 0.0065 0.7180 -0.3492
Total CPU time used in SIRIUS : 0.17 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 10:07:58 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.0527816123444893
Iter. 1: Coupled cluster CC2 energy : -199.0527553353671237
Iter. 2: Coupled cluster CC2 energy : -199.0551841978128209
Iter. 3: Coupled cluster CC2 energy : -199.0553495059762099
Iter. 4: Coupled cluster CC2 energy : -199.0553154638809588
Iter. 5: Coupled cluster CC2 energy : -199.0553169324975897
Iter. 6: Coupled cluster CC2 energy : -199.0553178006608732
Iter. 7: Coupled cluster CC2 energy : -199.0553178101816343
CC2 energy converged to within 0.10D-07 is -199.055317810182
Final 2-norm of the CC vector function: 3.06021281D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5351673095
Total MP2 energy: -199.0527816123
Total CC2 energy: -199.0553178102
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0373783935 28.2285020379
2 1.1156709898 30.3589519564
3 1.1862640870 32.2798878466
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.017939416635102
@@ 1 2 -197.939646820344279
@@ 1 3 -197.869053723151922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4933 %
Double Excitation Contribution : 2.5067 %
||T1||/||T2|| : 6.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.691962 |
| 7 7 | 1 1 | 89 | | 0.691962 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.032817 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.032817 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.037312 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.037312 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | 0.033925 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.033925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5973 %
Double Excitation Contribution : 3.4027 %
||T1||/||T2|| : 5.3281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.276754 |
| 6 6 | 1 1 | 82 | | 0.634957 |
| 7 7 | 1 1 | 89 | | 0.634957 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.058542 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | -0.038944 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.038944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0068 %
Double Excitation Contribution : 2.9932 %
||T1||/||T2|| : 5.6929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.919539 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.043518 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.043518 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.045942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.196984
Printed all double excitations greater than 0.034602
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9657441694 26.2792356429
2 1.0095654591 27.4716735918
3 1.1351341492 30.8885714630
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.089573640751610
@@ 1 2 -198.045752351113237
@@ 1 3 -197.920183661007684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3310 %
Double Excitation Contribution (+/-): 0.3109 % / 0.3581 %
||T1||/||T2|| : 12.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.652767 |
| 7 7 | 1 1 | 89 | | 0.652767 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.024048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1383 %
Double Excitation Contribution (+/-): 0.2674 % / 0.5943 %
||T1||/||T2|| : 10.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.688316 |
| 7 7 | 1 1 | 89 | | -0.688316 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.029507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0020 %
Double Excitation Contribution (+/-): 0.3326 % / 0.6654 %
||T1||/||T2|| : 9.9598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.956119 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021820 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021820 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.028728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019980
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5695842420 15.4991756483
2 0.8960345111 24.3823393477
3 1.1664029416 31.7394385869
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.485733568205603
@@ 2 2 -198.159283299054266
@@ 2 3 -197.888914868602228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4357 %
Double Excitation Contribution : 2.5643 %
||T1||/||T2|| : 6.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.932625 |
| 5 6 | 2 1 | 53 | | -0.306890 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8586 %
Double Excitation Contribution : 3.1414 %
||T1||/||T2|| : 5.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.293716 |
| 5 6 | 2 1 | 53 | | 0.928777 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053945 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046628 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.037224 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.043896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196834
Printed all double excitations greater than 0.035448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6939 %
Double Excitation Contribution : 4.3061 %
||T1||/||T2|| : 4.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.969565 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.048952 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.042143 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053009 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.057278 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.047397 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041502
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5137799052 13.9806624000
2 0.8654983758 23.5514088367
3 1.1327652707 30.8241110020
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.541537904972898
@@ 2 2 -198.189819434390984
@@ 2 3 -197.922552539434179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.2599 % / 0.5695 %
||T1||/||T2|| : 10.9347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.914938 |
| 5 6 | 2 1 | 53 | | -0.373782 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9382 %
Double Excitation Contribution (+/-): 0.3343 % / 0.7275 %
||T1||/||T2|| : 9.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.358900 |
| 5 6 | 2 1 | 53 | | 0.911203 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023285 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.021113 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5844 %
Double Excitation Contribution (+/-): 0.4674 % / 0.9481 %
||T1||/||T2|| : 8.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.956918 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.033213 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.026865 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.035828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023796
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5695842420 15.4991756483
2 0.8960345111 24.3823393477
3 1.1664029416 31.7394385869
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.485733568205632
@@ 3 2 -198.159283299054295
@@ 3 3 -197.888914868602257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4357 %
Double Excitation Contribution : 2.5643 %
||T1||/||T2|| : 6.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.932625 |
| 5 7 | 2 1 | 56 | | -0.306890 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8586 %
Double Excitation Contribution : 3.1414 %
||T1||/||T2|| : 5.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.293716 |
| 5 7 | 2 1 | 56 | | 0.928777 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.037224 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046628 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053945 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.043896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196834
Printed all double excitations greater than 0.035448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6939 %
Double Excitation Contribution : 4.3061 %
||T1||/||T2|| : 4.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.969565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053009 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.042143 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.048952 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073547 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.047397 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.057278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041502
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5137799052 13.9806624000
2 0.8654983758 23.5514088367
3 1.1327652707 30.8241110020
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.541537904972898
@@ 3 2 -198.189819434391012
@@ 3 3 -197.922552539434207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.2599 % / 0.5695 %
||T1||/||T2|| : 10.9347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.914938 |
| 5 7 | 2 1 | 56 | | -0.373782 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9382 %
Double Excitation Contribution (+/-): 0.3343 % / 0.7275 %
||T1||/||T2|| : 9.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.358900 |
| 5 7 | 2 1 | 56 | | 0.911203 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023889 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023285 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.021113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5844 %
Double Excitation Contribution (+/-): 0.4674 % / 0.9481 %
||T1||/||T2|| : 8.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.956918 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.033213 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.035828 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.026865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023796
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0336489872 28.1270197299
2 1.0373785906 28.2285073999
3 1.2710107379 34.5859615233
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.021668822945543
@@ 4 2 -198.017939219587078
@@ 4 3 -197.784307072307939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3249 %
Double Excitation Contribution : 2.6751 %
||T1||/||T2|| : 6.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.689445 |
| 7 6 | 1 1 | 30 | | -0.689445 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.033518 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.033518 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.033518 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.033518 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.033457 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | 0.033457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1347 %
Double Excitation Contribution : 2.8653 %
||T1||/||T2|| : 5.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.690687 |
| 7 6 | 1 1 | 30 | | 0.690690 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.035488 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038995 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035488 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.038995 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | -0.033864 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | -0.033864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7214 %
Double Excitation Contribution : 4.2786 %
||T1||/||T2|| : 4.7299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.687063 |
| 3 2 | 1 1 | 10 | | 0.687052 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.053703 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.053704 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.044634 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.044635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041370
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0095653132 27.4716696231
2 1.0346829947 28.1551565042
3 1.2582450282 34.2385888923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.045752496962052
@@ 4 2 -198.020634815485295
@@ 4 3 -197.797072781992171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1382 %
Double Excitation Contribution (+/-): 0.2674 % / 0.5943 %
||T1||/||T2|| : 10.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.688315 |
| 7 6 | 1 1 | 30 | | 0.688317 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005402 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004693 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005131 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006910 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004947 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005402 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006910 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004947 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005131 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004469 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004404 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005474 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004693 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005474 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004469 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004404 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003929 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004324 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007069 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004320 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.006043 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.006043 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007069 |
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004320 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008330 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011965 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012046 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005107 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013889 |
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.004221 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005007 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005564 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008134 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007519 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009363 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004362 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011965 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012046 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005107 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004126 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008516 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003927 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013291 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008329 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005564 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008134 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007519 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009362 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | -0.003853 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004818 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013290 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.015617 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004362 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004126 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008516 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003927 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | -0.003853 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004818 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013889 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.015617 |
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004221 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005007 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.008075 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.011295 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008651 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004789 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009262 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007267 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004886 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007455 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004168 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006030 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004406 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006426 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004256 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007323 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004886 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007455 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.004168 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006030 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004406 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.007842 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.006864 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.015463 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016117 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004081 |
| 6 5 3 1 | 3 10 1 3 | 19 38 | (-) 14943 | -0.003747 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009262 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007267 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.007842 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.006864 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.015463 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016117 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007323 |
| 3 5 6 1 | 6 8 1 2 | 35 22 | (-) 14271 | -0.003747 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006426 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004256 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.011295 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008651 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004081 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.008075 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004789 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.004902 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004006 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.004903 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.004006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.003713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0186 %
Double Excitation Contribution (+/-): 0.2969 % / 0.6845 %
||T1||/||T2|| : 10.0448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.695678 |
| 7 6 | 1 1 | 30 | | -0.695678 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005507 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.004244 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.006137 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005076 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.007221 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005076 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | 0.005508 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | -0.007221 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.005076 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | 0.005076 |
| 7 6 5 5 | 1 1 2 2 | 45 45 | (-) 3037 | -0.004525 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | -0.004585 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004492 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | 0.004492 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004244 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.006137 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.004492 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004585 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004492 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.005606 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.005607 |
| 8 5 6 6 | 3 5 1 1 | 54 56 | (-) 3794 | 0.004830 |
| 8 5 6 6 | 1 6 1 1 | 52 57 | (+) 3860 | 0.004027 |
| 8 5 6 6 | 2 6 1 1 | 53 57 | (-) 3861 | 0.004830 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.007523 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | -0.004725 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.007592 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.007592 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007523 |
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004725 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.008762 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012750 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | -0.012510 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | 0.005270 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.015155 |
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | 0.004612 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.005564 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005707 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008339 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007706 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009592 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | -0.004450 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012750 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012510 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005270 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | 0.004215 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | -0.008711 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004023 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014020 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008762 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | 0.005707 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | -0.008339 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007706 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009592 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.004916 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | -0.014020 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018687 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004450 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004215 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008711 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004023 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004916 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015155 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018686 |
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004612 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005564 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | -0.010078 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | -0.012114 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.009092 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | -0.004976 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | -0.009844 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.007479 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.005122 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007776 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004380 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006307 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004577 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | -0.006704 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | -0.004054 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007620 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | 0.005122 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | -0.007776 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | -0.004380 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.006308 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.004577 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008328 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007366 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.016254 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016904 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004220 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009844 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007479 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.008327 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.007366 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.016254 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.016904 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | -0.007620 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006704 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004054 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012115 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.009092 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | -0.004220 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.010078 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004976 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005714 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.005522 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.005714 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.005522 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.004736 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.003963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4364 %
Double Excitation Contribution (+/-): 0.5192 % / 1.0444 %
||T1||/||T2|| : 7.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688303 |
| 3 2 | 1 1 | 10 | | 0.688478 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.026060 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.026052 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.027448 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.027456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025009
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8498877650 23.1266225088
2 0.8852175133 24.0879938631
3 1.0222895089 27.8179126012
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.205430045179355
@@ 5 2 -198.170100296906583
@@ 5 3 -198.033028301256962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2095 %
Double Excitation Contribution : 2.7905 %
||T1||/||T2|| : 5.9022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.695559 |
| 3 7 | 1 1 | 90 | | -0.695559 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.034903 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | 0.034903 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.054143 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.054143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8707 %
Double Excitation Contribution : 3.1293 %
||T1||/||T2|| : 5.5638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.659276 |
| 3 7 | 1 1 | 90 | | 0.659276 |
| 5 1 | 1 3 | 29 | | 0.246964 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.039434 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.039434 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052972 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042689 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042689 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9460 %
Double Excitation Contribution : 3.0540 %
||T1||/||T2|| : 5.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.929437 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.070290 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.037359 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.041723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034952
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7972314072 21.6937701256
2 0.8294484371 22.5704401031
3 0.9146270111 24.8882670086
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.258086402981519
@@ 5 2 -198.225869373125448
@@ 5 3 -198.140690799054596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1986 %
Double Excitation Contribution (+/-): 0.3100 % / 0.4914 %
||T1||/||T2|| : 11.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.693288 |
| 3 7 | 1 1 | 90 | | 0.693288 |
+-----------------------------------------------------------------------------+
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.018339 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.018339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0759 %
Double Excitation Contribution (+/-): 0.2985 % / 0.6255 %
||T1||/||T2|| : 10.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.700491 |
| 3 7 | 1 1 | 90 | | 0.700491 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021582 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2655 %
Double Excitation Contribution (+/-): 0.2404 % / 0.4941 %
||T1||/||T2|| : 11.6252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.906121 |
| 5 1 | 2 3 | 30 | | -0.394778 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.017245 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.017161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017141
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7364350152 20.0394161430
2 0.9177309066 24.9727283019
3 0.9869888671 26.8573332732
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.318882795027463
@@ 6 2 -198.137586903544531
@@ 6 3 -198.068328943096731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9596 %
Double Excitation Contribution : 3.0404 %
||T1||/||T2|| : 5.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.975435 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048750 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045620 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043263 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037577 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.052254 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.042520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7856 %
Double Excitation Contribution : 3.2144 %
||T1||/||T2|| : 5.4872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.943923 |
| 5 2 | 1 1 | 22 | | -0.250765 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046119 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.036802 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.054449 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.045551 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4169 %
Double Excitation Contribution : 3.5831 %
||T1||/||T2|| : 5.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.231471 |
| 5 2 | 1 1 | 22 | | 0.888657 |
| 5 2 | 2 1 | 23 | | -0.331310 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.038965 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.040419 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.068652 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.041472 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.049064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196384
Printed all double excitations greater than 0.037858
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7176509306 19.5282752005
2 0.9044064207 24.6101505968
3 0.9415788878 25.6216648809
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.337666879605280
@@ 6 2 -198.150911389439642
@@ 6 3 -198.113738922346869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9969 %
Double Excitation Contribution (+/-): 0.3343 % / 0.6687 %
||T1||/||T2|| : 9.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.986747 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024137 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.023231 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.021252 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.023723 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9964 %
Double Excitation Contribution (+/-): 0.2851 % / 0.7185 %
||T1||/||T2|| : 9.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.862190 |
| 5 2 | 1 1 | 22 | | -0.478738 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.021099 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.022948 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.020501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8310 %
Double Excitation Contribution (+/-): 0.3844 % / 0.7846 %
||T1||/||T2|| : 9.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.471895 |
| 5 2 | 1 1 | 22 | | 0.771880 |
| 5 2 | 2 1 | 23 | | -0.389111 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028192 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021624
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7364350152 20.0394161430
2 0.9177309066 24.9727283019
3 0.9869888671 26.8573332732
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.318882795027491
@@ 7 2 -198.137586903544559
@@ 7 3 -198.068328943096731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9596 %
Double Excitation Contribution : 3.0404 %
||T1||/||T2|| : 5.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.975435 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048750 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045620 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.042520 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.052254 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037577 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7856 %
Double Excitation Contribution : 3.2144 %
||T1||/||T2|| : 5.4872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.943923 |
| 5 3 | 1 1 | 25 | | -0.250765 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046119 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.036802 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.045551 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.054449 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4169 %
Double Excitation Contribution : 3.5831 %
||T1||/||T2|| : 5.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.231471 |
| 5 3 | 1 1 | 25 | | 0.888657 |
| 5 3 | 2 1 | 26 | | -0.331310 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.038965 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.040419 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.068652 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.041472 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.049064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196384
Printed all double excitations greater than 0.037858
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7176509306 19.5282752005
2 0.9044064207 24.6101505968
3 0.9415788878 25.6216648809
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.337666879605280
@@ 7 2 -198.150911389439642
@@ 7 3 -198.113738922346869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9969 %
Double Excitation Contribution (+/-): 0.3343 % / 0.6687 %
||T1||/||T2|| : 9.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.986747 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024137 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.023231 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021272 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.023723 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.021252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9964 %
Double Excitation Contribution (+/-): 0.2851 % / 0.7185 %
||T1||/||T2|| : 9.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.862190 |
| 5 3 | 1 1 | 25 | | -0.478738 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.021099 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.020501 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.022948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8310 %
Double Excitation Contribution (+/-): 0.3844 % / 0.7846 %
||T1||/||T2|| : 9.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.471895 |
| 5 3 | 1 1 | 25 | | 0.771880 |
| 5 3 | 2 1 | 26 | | -0.389111 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028192 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021624
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8498875976 23.1266179541
2 0.8512482164 23.1636422741
3 1.4584036081 39.6851809129
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.205430212561055
@@ 8 2 -198.204069593797044
@@ 8 3 -197.596914202091455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2095 %
Double Excitation Contribution : 2.7905 %
||T1||/||T2|| : 5.9022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695562 |
| 3 6 | 1 1 | 30 | | 0.695555 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.034904 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.034904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3087 %
Double Excitation Contribution : 2.6913 %
||T1||/||T2|| : 6.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695647 |
| 3 6 | 1 1 | 30 | | -0.695644 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | 0.034837 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.034837 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.032966 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.032966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6808 %
Double Excitation Contribution : 4.3192 %
||T1||/||T2|| : 4.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.690471 |
| 7 2 | 1 1 | 10 | | 0.690519 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.052966 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.052963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041566
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8294492792 22.5704630199
2 0.8525275169 23.1984538131
3 1.4453291377 39.3294064767
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.225868530949271
@@ 8 2 -198.202790293237371
@@ 8 3 -197.609988672449333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0760 %
Double Excitation Contribution (+/-): 0.2985 % / 0.6255 %
||T1||/||T2|| : 10.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.700489 |
| 3 6 | 1 1 | 30 | | 0.700494 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007924 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004661 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004661 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007924 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006450 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006450 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017221 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017221 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006330 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005953 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006331 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005953 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004276 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004276 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.007633 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.007633 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.004569 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.005288 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004570 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005288 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006056 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007544 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009228 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009228 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007544 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007721 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007721 |
| 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | 0.003937 |
| 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | 0.003937 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014666 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005011 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009170 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007513 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007845 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010486 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007513 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007845 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007688 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009170 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004536 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010486 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005084 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003939 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004557 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004536 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008399 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003939 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004557 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008399 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005084 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005259 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.008581 |
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004516 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016583 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005479 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005152 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007358 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005086 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005422 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005008 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005388 |
| 1 7 6 5 | 5 2 1 2 | 57 46 | (+) 7245 | 0.003896 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004608 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004849 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004232 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004949 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007275 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004784 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.003952 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005259 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008581 |
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004516 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016584 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005479 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007358 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005086 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005152 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005008 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005388 |
| 4 6 6 5 | 2 2 1 2 | 54 46 | (+) 11866 | 0.003896 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004608 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005423 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004232 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004949 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003952 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004849 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004784 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006056 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007688 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011803 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014666 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014125 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005011 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004880 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008365 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006984 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007518 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004701 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011803 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006653 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006094 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012474 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004880 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008365 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006984 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007518 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004691 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012474 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.016080 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004701 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006653 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004691 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014124 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016079 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.003845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9965 %
Double Excitation Contribution (+/-): 0.3220 % / 0.6815 %
||T1||/||T2|| : 9.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.701682 |
| 3 6 | 1 1 | 30 | | -0.701681 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008065 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004733 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004733 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008065 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006570 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006570 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.017583 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017583 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006819 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006467 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006819 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006466 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004335 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004335 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.007861 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.007860 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.004840 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.005567 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004840 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005567 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.006353 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.007726 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009486 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009486 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007726 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007860 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007860 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015546 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005675 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009366 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.008050 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.008111 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012635 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.008050 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.008111 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007860 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009366 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004491 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004995 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.012635 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005189 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.004606 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004149 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004995 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009843 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | 0.004606 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | 0.004149 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009843 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005189 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005357 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.008797 |
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004601 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016946 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005546 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005151 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007496 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005151 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004657 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005085 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005462 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004657 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.004901 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.004406 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004901 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.004803 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.006610 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.005183 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005357 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008797 |
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004601 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016946 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.005546 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.007496 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005151 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005151 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.005085 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005462 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004657 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004657 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004406 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004901 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004901 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005183 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006353 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007860 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011987 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015546 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.014660 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005675 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004959 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008491 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.007083 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007627 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004490 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.004750 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011987 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006739 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.006169 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.014779 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.004959 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.008491 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.007083 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007627 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004741 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.014779 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.016510 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004750 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006739 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004741 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014661 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016510 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.004007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4399 %
Double Excitation Contribution (+/-): 0.5091 % / 1.0510 %
||T1||/||T2|| : 7.9434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.699190 |
| 7 2 | 1 1 | 10 | | 0.699133 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.025306 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.026801 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.025307 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.026803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.0553178101816343
Iter. 1: Coupled cluster CCSD energy : -199.0541014499251844
Iter. 2: Coupled cluster CCSD energy : -199.0590512987566854
Iter. 3: Coupled cluster CCSD energy : -199.0593022846758799
Iter. 4: Coupled cluster CCSD energy : -199.0593246441332838
Iter. 5: Coupled cluster CCSD energy : -199.0593369392157967
Iter. 6: Coupled cluster CCSD energy : -199.0593349999691100
Iter. 7: Coupled cluster CCSD energy : -199.0593345528979512
Iter. 8: Coupled cluster CCSD energy : -199.0593344319215134
Iter. 9: Coupled cluster CCSD energy : -199.0593344124071962
Iter. 10: Coupled cluster CCSD energy : -199.0593344097111412
CCSD energy converged to within 0.10D-07 is -199.059334409711
Final 2-norm of the CC vector function: 1.67027246D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5351673095
Total RSTAR energy: -199.0553178102
Total CCSD energy: -199.0593344097
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0376963993 28.2371554146
2 1.1202279348 30.4829527357
3 1.1884421493 32.3391559365
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.021638010411948
@@ 1 2 -197.939106474942946
@@ 1 3 -197.870892260388274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0369 %
Double Excitation Contribution : 2.9631 %
||T1||/||T2|| : 5.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.687636 |
| 7 7 | 1 1 | 89 | | 0.687636 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037691 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037691 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.041696 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.041696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8367 %
Double Excitation Contribution : 4.1633 %
||T1||/||T2|| : 4.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.329046 |
| 6 6 | 1 1 | 82 | | 0.618834 |
| 7 7 | 1 1 | 89 | | 0.618834 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.053326 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.047789 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.047789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7424 %
Double Excitation Contribution : 3.2576 %
||T1||/||T2|| : 5.4496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.898867 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.041267 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.041267 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.049872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9021
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.036098
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9655019954 26.2726457524
2 1.0107338731 27.5034677556
3 1.1353437697 30.8942755290
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.093832414306206
@@ 1 2 -198.048600536588253
@@ 1 3 -197.923990639963591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3530 %
Double Excitation Contribution (+/-): 0.2980 % / 0.3490 %
||T1||/||T2|| : 12.3916
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 | 40 | | 0.205711 |
| 3 3 | 1 1 | 47 | | 0.205711 |
| 6 6 | 1 1 | 82 | | 0.647914 |
| 7 7 | 1 1 | 89 | | 0.647914 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1634 %
Double Excitation Contribution (+/-): 0.2088 % / 0.6278 %
||T1||/||T2|| : 10.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.684682 |
| 7 7 | 1 1 | 89 | | -0.684682 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0044 %
Double Excitation Contribution (+/-): 0.2643 % / 0.7312 %
||T1||/||T2|| : 9.9721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.954631 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.021516 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.021516 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.030335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019956
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5715778055 15.5534232702
2 0.8976971973 24.4275833396
3 1.1693025537 31.8183410463
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.487756604251587
@@ 2 2 -198.161637212423301
@@ 2 3 -197.890031856014019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2107 %
Double Excitation Contribution : 2.7893 %
||T1||/||T2|| : 5.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.927479 |
| 5 6 | 2 1 | 53 | | -0.317433 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.036833 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4355 %
Double Excitation Contribution : 3.5645 %
||T1||/||T2|| : 5.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.306369 |
| 5 6 | 2 1 | 53 | | 0.920976 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041553 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.062511 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.048217 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1894 %
Double Excitation Contribution : 4.8106 %
||T1||/||T2|| : 4.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.964540 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.052488 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053146 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.058468 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.050701 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.083009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5137738704 13.9804981857
2 0.8662490624 23.5718360581
3 1.1340178243 30.8581947175
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.545560539266148
@@ 2 2 -198.193085347326161
@@ 2 3 -197.925316585428362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1381 %
Double Excitation Contribution (+/-): 0.2152 % / 0.6467 %
||T1||/||T2|| : 10.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.909114 |
| 5 6 | 2 1 | 53 | | -0.386122 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.018985 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023573 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.020302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8918 %
Double Excitation Contribution (+/-): 0.2723 % / 0.8359 %
||T1||/||T2|| : 9.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.373934 |
| 5 6 | 2 1 | 53 | | 0.902392 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022049 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025794 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.021129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5003 %
Double Excitation Contribution (+/-): 0.3969 % / 1.1028 %
||T1||/||T2|| : 8.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.950147 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.025434 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.030822 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.032851 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.024861 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.041355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024492
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5715778055 15.5534232702
2 0.8976971973 24.4275833396
3 1.1693025537 31.8183410463
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.487756604251615
@@ 3 2 -198.161637212423329
@@ 3 3 -197.890031856014019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2107 %
Double Excitation Contribution : 2.7893 %
||T1||/||T2|| : 5.9035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.927479 |
| 5 7 | 2 1 | 56 | | -0.317433 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.036833 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.033402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4355 %
Double Excitation Contribution : 3.5645 %
||T1||/||T2|| : 5.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.306369 |
| 5 7 | 2 1 | 56 | | 0.920976 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041553 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.048217 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.062511 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1894 %
Double Excitation Contribution : 4.8106 %
||T1||/||T2|| : 4.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.964540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053146 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.052488 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.050701 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.083009 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.058468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043866
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5137738704 13.9804981857
2 0.8662490624 23.5718360581
3 1.1340178243 30.8581947175
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.545560539266148
@@ 3 2 -198.193085347326189
@@ 3 3 -197.925316585428362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1381 %
Double Excitation Contribution (+/-): 0.2152 % / 0.6467 %
||T1||/||T2|| : 10.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.909114 |
| 5 7 | 2 1 | 56 | | -0.386122 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.018985 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.020302 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8918 %
Double Excitation Contribution (+/-): 0.2723 % / 0.8359 %
||T1||/||T2|| : 9.4466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.373934 |
| 5 7 | 2 1 | 56 | | 0.902392 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.021129 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025794 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5003 %
Double Excitation Contribution (+/-): 0.3969 % / 1.1028 %
||T1||/||T2|| : 8.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.950147 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.025434 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.030822 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.024861 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.041355 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.032851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024492
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0353146820 28.1723455900
2 1.0376969222 28.2371696425
3 1.2733341175 34.6491838987
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.024019727713977
@@ 4 2 -198.021637487547025
@@ 4 3 -197.786000292218574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1427 %
Double Excitation Contribution : 2.8573 %
||T1||/||T2|| : 5.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.685721 |
| 7 6 | 1 1 | 30 | | -0.685721 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.036660 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.036660 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.036660 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.036660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197122
Printed all double excitations greater than 0.033807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5679 %
Double Excitation Contribution : 3.4321 %
||T1||/||T2|| : 5.3044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.685967 |
| 7 6 | 1 1 | 30 | | 0.685967 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.039288 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043899 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039288 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3458 %
Double Excitation Contribution : 5.6542 %
||T1||/||T2|| : 4.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.679968 |
| 3 2 | 1 1 | 10 | | 0.680034 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.061860 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.058731 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.058738 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.051614 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.051610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194264
Printed all double excitations greater than 0.047557
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0107326216 27.5034337010
2 1.0347293619 28.1564182190
3 1.2631259560 34.3714056943
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.048601788071636
@@ 4 2 -198.024605047849150
@@ 4 3 -197.796208453709141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1634 %
Double Excitation Contribution (+/-): 0.2088 % / 0.6278 %
||T1||/||T2|| : 10.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.684683 |
| 7 6 | 1 1 | 30 | | 0.684682 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005762 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.003725 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004127 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005395 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005230 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004966 |
| 8 1 6 2 | 3 6 1 1 | 54 27 | (-) 1822 | -0.003664 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005762 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005230 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004966 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005395 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005228 |
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004500 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004504 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006015 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.003725 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004127 |
| 4 5 2 6 | 3 6 1 1 | 24 57 | (-) 3832 | -0.003664 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006015 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005228 |
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004500 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004504 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003903 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004211 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.003975 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.003975 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005896 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005896 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007578 |
| 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003744 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010000 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012119 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004181 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.013818 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004075 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005361 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009338 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006600 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009171 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004771 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010000 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012119 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004181 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004033 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010142 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014200 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007578 |
| 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003744 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005361 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009338 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006600 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009171 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005524 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003856 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014200 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016998 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004771 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004033 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010142 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005524 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003856 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.013818 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016998 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004075 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.003844 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.003715 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.003844 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006836 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010811 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007937 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004796 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007711 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006230 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.006726 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.005782 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004190 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004405 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.003727 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006488 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.006726 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.005782 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004190 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.007631 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007027 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013593 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.015633 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004154 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007711 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006230 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.007631 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007027 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013593 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.015633 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006488 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004405 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.003727 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010811 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007937 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004154 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006836 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004796 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005978 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.003659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.2272 % / 0.8337 %
||T1||/||T2|| : 9.6571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.692286 |
| 7 6 | 1 1 | 30 | | -0.692286 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020763 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4161 %
Double Excitation Contribution (+/-): 0.4398 % / 1.1442 %
||T1||/||T2|| : 7.8825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.684326 |
| 3 2 | 1 1 | 10 | | 0.684277 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.031273 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.031269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025171
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8515882397 23.1728947786
2 0.8911332908 24.2489703591
3 1.0242451235 27.8711275820
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.207746170033033
@@ 5 2 -198.168201118880745
@@ 5 3 -198.035089286163753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9661 %
Double Excitation Contribution : 3.0339 %
||T1||/||T2|| : 5.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.694209 |
| 3 7 | 1 1 | 90 | | -0.694209 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055863 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.039549 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055863 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.039549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7507 %
Double Excitation Contribution : 3.2493 %
||T1||/||T2|| : 5.4567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.656666 |
| 3 7 | 1 1 | 90 | | 0.656666 |
| 5 1 | 1 3 | 29 | | 0.253075 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.036661 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.036661 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052314 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.037011 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.037011 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5517 %
Double Excitation Contribution : 3.4483 %
||T1||/||T2|| : 5.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.921962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.038174 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.075947 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.045678 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.039457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.037139
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7976095978 21.7040612143
2 0.8310953447 22.6152547388
3 0.9108746332 24.7861596105
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.261724811949023
@@ 5 2 -198.228239065046154
@@ 5 3 -198.148459776533826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2189 %
Double Excitation Contribution (+/-): 0.2688 % / 0.5123 %
||T1||/||T2|| : 11.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.692473 |
| 3 7 | 1 1 | 90 | | 0.692473 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.017924 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.017924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0959 %
Double Excitation Contribution (+/-): 0.2358 % / 0.6683 %
||T1||/||T2|| : 10.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.699962 |
| 3 7 | 1 1 | 90 | | 0.699962 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020401 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2023 %
Double Excitation Contribution (+/-): 0.1987 % / 0.5989 %
||T1||/||T2|| : 11.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.899051 |
| 5 1 | 2 3 | 30 | | -0.409064 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.019402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017862
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7390086118 20.1094472712
2 0.9176341897 24.9700964989
3 0.9856961111 26.8221555926
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.320325797872357
@@ 6 2 -198.141700220054844
@@ 6 3 -198.073638298639480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7110 %
Double Excitation Contribution : 3.2890 %
||T1||/||T2|| : 5.4226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.973144 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.047222 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046694 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044474 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.037105 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.059407 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.042767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1842 %
Double Excitation Contribution : 3.8158 %
||T1||/||T2|| : 5.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.926613 |
| 5 2 | 1 1 | 22 | | -0.296900 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.043057 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.041816 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.058937 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.044424 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3679 %
Double Excitation Contribution : 4.6321 %
||T1||/||T2|| : 4.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.290100 |
| 5 2 | 1 1 | 22 | | 0.856027 |
| 5 2 | 2 1 | 23 | | -0.352865 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.062824 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.043312 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.079650 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.063017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7200447139 19.5934133575
2 0.9032454476 24.5785589100
3 0.9415299446 25.6203330680
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.339289695841018
@@ 6 2 -198.156088962131236
@@ 6 3 -198.117804465099994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0178 %
Double Excitation Contribution (+/-): 0.2725 % / 0.7097 %
||T1||/||T2|| : 10.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.985771 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.023751 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.020619 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023810 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.025840 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.2210 % / 0.8607 %
||T1||/||T2|| : 9.5628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.835696 |
| 5 2 | 1 1 | 22 | | -0.517220 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.023786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7171 %
Double Excitation Contribution (+/-): 0.3172 % / 0.9656 %
||T1||/||T2|| : 8.7721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.535255 |
| 5 2 | 1 1 | 22 | | 0.721795 |
| 5 2 | 2 1 | 23 | | -0.399919 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.029125 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.025355 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.035458 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.026677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022653
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7390086118 20.1094472712
2 0.9176341897 24.9700964989
3 0.9856961111 26.8221555926
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.320325797872357
@@ 7 2 -198.141700220054872
@@ 7 3 -198.073638298639480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7110 %
Double Excitation Contribution : 3.2890 %
||T1||/||T2|| : 5.4226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.973144 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.047222 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046694 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.042767 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.059407 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.037105 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1842 %
Double Excitation Contribution : 3.8158 %
||T1||/||T2|| : 5.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.926613 |
| 5 3 | 1 1 | 25 | | -0.296900 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.043057 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.041816 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.044424 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.058937 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3679 %
Double Excitation Contribution : 4.6321 %
||T1||/||T2|| : 4.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.290100 |
| 5 3 | 1 1 | 25 | | 0.856027 |
| 5 3 | 2 1 | 26 | | -0.352865 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.062824 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.043312 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.079650 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.063017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043045
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7200447139 19.5934133575
2 0.9032454476 24.5785589100
3 0.9415299446 25.6203330680
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.339289695841018
@@ 7 2 -198.156088962131236
@@ 7 3 -198.117804465099994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0178 %
Double Excitation Contribution (+/-): 0.2725 % / 0.7097 %
||T1||/||T2|| : 10.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.985771 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.023751 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.020619 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022101 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.025840 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.2210 % / 0.8607 %
||T1||/||T2|| : 9.5628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.835696 |
| 5 3 | 1 1 | 25 | | -0.517220 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.023786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7171 %
Double Excitation Contribution (+/-): 0.3172 % / 0.9656 %
||T1||/||T2|| : 8.7721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.535255 |
| 5 3 | 1 1 | 25 | | 0.721795 |
| 5 3 | 2 1 | 26 | | -0.399919 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.029125 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.025355 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.035458 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.026677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022653
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8515881514 23.1728923766
2 0.8529885031 23.2109978845
3 1.4616081065 39.7723797514
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.207746258303303
@@ 8 2 -198.206345906612313
@@ 8 3 -197.597726303174085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9660 %
Double Excitation Contribution : 3.0340 %
||T1||/||T2|| : 5.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694209 |
| 3 6 | 1 1 | 30 | | 0.694209 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.037450 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.037450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1114 %
Double Excitation Contribution : 2.8886 %
||T1||/||T2|| : 5.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.694457 |
| 3 6 | 1 1 | 30 | | -0.694457 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.036726 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.036726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.033992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1104 %
Double Excitation Contribution : 4.8896 %
||T1||/||T2|| : 4.4104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.687876 |
| 7 2 | 1 1 | 10 | | 0.687917 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.058486 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.058483 |
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.046729 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.046726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044225
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8310949298 22.6152434506
2 0.8540483298 23.2398372373
3 1.4480282391 39.4028527610
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.228239479879477
@@ 8 2 -198.205286079864578
@@ 8 3 -197.611306170610504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0958 %
Double Excitation Contribution (+/-): 0.2358 % / 0.6683 %
||T1||/||T2|| : 10.4690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.699963 |
| 3 6 | 1 1 | 30 | | 0.699963 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007513 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004551 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004551 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007513 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006535 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006535 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.016951 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.016951 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005526 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005206 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005526 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005206 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004333 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004333 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.008030 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.008030 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.004648 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.005868 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004648 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.005868 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005891 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008033 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008033 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.005891 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.006634 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.006634 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.012273 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004302 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008488 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006389 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006912 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.009629 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006389 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006912 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007033 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008488 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004353 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009629 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005088 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.003986 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004353 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006208 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003986 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006208 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005088 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004090 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.008560 |
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.003855 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.014890 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005842 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005344 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005930 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005147 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005941 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006354 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005319 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.003924 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004725 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005299 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006220 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.003948 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005428 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004595 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007286 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005322 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.003898 |
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003841 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004090 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008560 |
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.003855 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014890 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005842 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005930 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005147 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005344 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.006354 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005319 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.003924 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004725 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005941 |
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003841 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006220 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.003948 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005428 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003898 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005299 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004595 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005322 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007033 |
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003812 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011539 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.012273 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014829 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004302 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004492 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009480 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006098 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007041 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005270 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011539 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007735 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005150 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.013425 |
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003812 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004492 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009480 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006098 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007041 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005306 |
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004007 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013425 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017999 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005270 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007735 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005306 |
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004007 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014829 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017999 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.003803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0060 %
Double Excitation Contribution (+/-): 0.2609 % / 0.7330 %
||T1||/||T2|| : 9.9804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.701170 |
| 3 6 | 1 1 | 30 | | -0.701170 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.007533 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004595 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004595 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007533 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006499 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006499 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.017070 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017070 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.005982 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005766 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005982 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005766 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004336 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004336 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.008105 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.008105 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.004827 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.006272 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.004827 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006272 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006028 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008332 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008332 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006028 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007116 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007116 |
| 5 6 1 7 | 1 2 1 1 | 1 38 | (-) 3553 | -0.004002 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.013012 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005009 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008594 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006881 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006900 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012301 |
| 5 6 1 7 | 14 5 1 1 | 14 41 | (-) 3854 | 0.004002 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006881 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006900 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007146 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008594 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004244 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004925 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.012301 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005210 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004925 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007503 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.007503 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005210 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.004006 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.008670 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.014907 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006056 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005422 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006012 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005422 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004956 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.006729 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005642 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004355 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004956 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005466 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.005652 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005466 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.007004 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.004407 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.009710 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.008681 |
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.004016 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004006 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.008670 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014907 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006056 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006012 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005422 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005422 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.006729 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005642 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004355 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004956 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004956 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.005652 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005466 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005466 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004406 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.008681 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007146 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011511 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.013012 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015155 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005009 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004351 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009671 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006003 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.006973 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004244 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005322 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011511 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.007752 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005203 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.016309 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.004351 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009671 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006003 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.006972 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005395 |
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | 0.004002 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.016309 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.018377 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005322 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007752 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005395 |
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004002 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015155 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018377 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.003988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2282 %
Double Excitation Contribution (+/-): 0.4152 % / 1.3566 %
||T1||/||T2|| : 7.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.697848 |
| 7 2 | 1 1 | 10 | | 0.697853 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.029948 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.029947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026622
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.0593344097111412
Iter. 1: Coupled cluster CC3 energy : -199.0708207298393688
Iter. 2: Coupled cluster CC3 energy : -199.0705650281655039
Iter. 3: Coupled cluster CC3 energy : -199.0707357089696075
Iter. 4: Coupled cluster CC3 energy : -199.0707536308534884
Iter. 5: Coupled cluster CC3 energy : -199.0707476918967416
Iter. 6: Coupled cluster CC3 energy : -199.0707482263493091
Iter. 7: Coupled cluster CC3 energy : -199.0707481763363376
Iter. 8: Coupled cluster CC3 energy : -199.0707481429497534
Iter. 9: Coupled cluster CC3 energy : -199.0707481428771928
CC3 energy converged to within 0.10D-07 is -199.070748142877
Final 2-norm of the CC vector function: 1.73160084D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5351673095
Total RSTAR energy: -199.0593344097
Total CC3 energy: -199.0707481429
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.188442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0378411024 28.2410929863
2 1.1153591861 30.3504673452
3 1.1630334829 31.6477509521
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.032907040476601
@@ 1 2 -197.955388956773220
@@ 1 3 -197.907714659982901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4264 %
Double Excitation Contribution : 4.5736 %
||T1||/||T2|| : 4.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.681845 |
| 7 7 | 1 1 | 89 | | 0.681845 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047435 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047435 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045947 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.066011 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045947 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.066011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1546 %
Double Excitation Contribution : 11.8454 %
||T1||/||T2|| : 2.7280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.300381 |
| 5 5 | 1 2 | 68 | | -0.205876 |
| 6 6 | 1 1 | 82 | | 0.591285 |
| 7 7 | 1 1 | 89 | | 0.591285 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.127254 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.139550 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.127254 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.139550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.187781
Printed all double excitations greater than 0.068834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0068 %
Double Excitation Contribution : 96.9932 %
||T1||/||T2|| : 0.1761
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 | 40 | | -0.058762 |
| 3 3 | 1 1 | 47 | | 0.058762 |
| 6 6 | 1 1 | 82 | | -0.107170 |
| 7 7 | 1 1 | 89 | | 0.107170 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.487890 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.452951 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487890 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.452951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.034680
Printed all double excitations greater than 0.196970
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.163033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037833 28.240865
2 1.115414 30.351953
3 1.163895 31.671191
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.163895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037834 28.240890
2 1.115414 30.351955
3 1.163870 31.670518
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.906877975547076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4459 %
Double Excitation Contribution : 4.5541 %
||T1||/||T2|| : 4.5780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.681915 |
| 7 7 | 1 1 | 89 | | 0.681915 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047401 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047401 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045572 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.065674 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045572 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.065674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3049 %
Double Excitation Contribution : 11.6951 %
||T1||/||T2|| : 2.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.300783 |
| 5 5 | 1 2 | 68 | | -0.205299 |
| 6 6 | 1 1 | 82 | | 0.591872 |
| 7 7 | 1 1 | 89 | | 0.591872 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.125879 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.138331 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.125879 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.138331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.187941
Printed all double excitations greater than 0.068396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9822 %
Double Excitation Contribution : 97.0178 %
||T1||/||T2|| : 0.1753
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 | 40 | | -0.058953 |
| 3 3 | 1 1 | 47 | | 0.058953 |
| 6 6 | 1 1 | 82 | | -0.106488 |
| 7 7 | 1 1 | 89 | | 0.106488 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.487598 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.453320 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.487598 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.453320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.034538
Printed all double excitations greater than 0.196995
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.115414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037812 28.240297
2 1.115511 30.354606
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.955236847900181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4826 %
Double Excitation Contribution : 4.5174 %
||T1||/||T2|| : 4.5975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.682050 |
| 7 7 | 1 1 | 89 | | 0.682050 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047319 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047319 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.044883 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.065031 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.044883 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.065031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5737 %
Double Excitation Contribution : 11.4263 %
||T1||/||T2|| : 2.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.301541 |
| 5 5 | 1 2 | 68 | | -0.204227 |
| 6 6 | 1 1 | 82 | | 0.592916 |
| 7 7 | 1 1 | 89 | | 0.592916 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.123376 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.136137 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.123376 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.136137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.188227
Printed all double excitations greater than 0.067606
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.037812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037783 28.239509
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.032965236845371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5378 %
Double Excitation Contribution : 4.4622 %
||T1||/||T2|| : 4.6272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.682248 |
| 7 7 | 1 1 | 89 | | 0.682248 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047199 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047199 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.043835 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.064056 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.043835 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.064056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042248
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.135344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9682140989 26.3464458434
2 1.0127128179 27.5573175820
3 1.1359127174 30.9097573829
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.102534043950271
@@ 1 2 -198.058035324984218
@@ 1 3 -197.934835425448142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2332 %
Double Excitation Contribution (+/-): 0.3635 % / 0.4034 %
||T1||/||T2|| : 11.3757
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 | 40 | | 0.206345 |
| 3 3 | 1 1 | 47 | | 0.206345 |
| 6 6 | 1 1 | 82 | | 0.647206 |
| 7 7 | 1 1 | 89 | | 0.647206 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution (+/-): 0.2506 % / 0.7507 %
||T1||/||T2|| : 9.9433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.683777 |
| 7 7 | 1 1 | 89 | | -0.683777 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7766 %
Double Excitation Contribution (+/-): 0.3281 % / 0.8952 %
||T1||/||T2|| : 8.9857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.953916 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.025331 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.025331 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022121
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= 1.135913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.968215 26.346476
2 1.012714 27.557351
3 1.135914 30.909793
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.934834132508541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2332 %
Double Excitation Contribution (+/-): 0.3635 % / 0.4034 %
||T1||/||T2|| : 11.3757
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 | 40 | | 0.206345 |
| 3 3 | 1 1 | 47 | | 0.206345 |
| 6 6 | 1 1 | 82 | | 0.647206 |
| 7 7 | 1 1 | 89 | | 0.647206 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution (+/-): 0.2506 % / 0.7507 %
||T1||/||T2|| : 9.9433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.683777 |
| 7 7 | 1 1 | 89 | | -0.683777 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7766 %
Double Excitation Contribution (+/-): 0.3281 % / 0.8952 %
||T1||/||T2|| : 8.9857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.953916 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.025331 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.025331 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022121
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= 1.012714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.968075 26.342651
2 1.012589 27.553935
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= 1.012589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.968074 26.342645
2 1.012588 27.553929
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.058159867443521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2366 %
Double Excitation Contribution (+/-): 0.3614 % / 0.4020 %
||T1||/||T2|| : 11.4015
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 | 40 | | 0.206288 |
| 3 3 | 1 1 | 47 | | 0.206288 |
| 6 6 | 1 1 | 82 | | 0.647239 |
| 7 7 | 1 1 | 89 | | 0.647239 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0035 %
Double Excitation Contribution (+/-): 0.2494 % / 0.7471 %
||T1||/||T2|| : 9.9675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.683813 |
| 7 7 | 1 1 | 89 | | -0.683813 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.035458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019965
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.968074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.968029 26.341417
Converged root to diff. 0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.102718834519493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2377 %
Double Excitation Contribution (+/-): 0.3608 % / 0.4015 %
||T1||/||T2|| : 11.4100
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 | 40 | | 0.206266 |
| 3 3 | 1 1 | 47 | | 0.206266 |
| 6 6 | 1 1 | 82 | | 0.647251 |
| 7 7 | 1 1 | 89 | | 0.647251 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.027426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017462
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.169303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5724193701 15.5763234104
2 0.8970070026 24.4088021870
3 1.1686984456 31.8019024276
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.498328772728058
@@ 2 2 -198.173741140267282
@@ 2 3 -197.902049697319796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7228 %
Double Excitation Contribution : 3.2772 %
||T1||/||T2|| : 5.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.923462 |
| 5 6 | 2 1 | 53 | | -0.321134 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041484 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4714 %
Double Excitation Contribution : 4.5286 %
||T1||/||T2|| : 4.5915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.310436 |
| 5 6 | 2 1 | 53 | | 0.914319 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048554 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076896 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061234 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043617 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042961 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5838 %
Double Excitation Contribution : 6.4162 %
||T1||/||T2|| : 3.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.957151 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.061044 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060046 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074808 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057250 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.066677 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.097708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193477
Printed all double excitations greater than 0.050660
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.168698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572419 15.576310
2 0.897007 24.408791
3 1.168697 31.801876
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.902050674974276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7228 %
Double Excitation Contribution : 3.2772 %
||T1||/||T2|| : 5.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.923462 |
| 5 6 | 2 1 | 53 | | -0.321132 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041484 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4714 %
Double Excitation Contribution : 4.5286 %
||T1||/||T2|| : 4.5915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.310433 |
| 5 6 | 2 1 | 53 | | 0.914320 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048554 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076896 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061233 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043617 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042961 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5838 %
Double Excitation Contribution : 6.4162 %
||T1||/||T2|| : 3.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.957151 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.061044 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060046 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.074808 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.057250 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.066677 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.097708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193477
Printed all double excitations greater than 0.050660
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= 0.897007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572323 15.573715
2 0.896995 24.408485
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.173752783770652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7523 %
Double Excitation Contribution : 3.2477 %
||T1||/||T2|| : 5.4581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.923899 |
| 5 6 | 2 1 | 53 | | -0.320378 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041217 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5423 %
Double Excitation Contribution : 4.4577 %
||T1||/||T2|| : 4.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.309297 |
| 5 6 | 2 1 | 53 | | 0.915101 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048028 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075732 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060131 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043053 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.042383 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042227
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572252 15.571765
Converged root to diff. 0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.498496284295584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7827 %
Double Excitation Contribution : 3.2173 %
||T1||/||T2|| : 5.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.924333 |
| 5 6 | 2 1 | 53 | | -0.319644 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.040930 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035874
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.134018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5147074535 14.0059022738
2 0.8660766494 23.5671444631
3 1.1337179105 30.8500336488
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.556040689345906
@@ 2 2 -198.204671493441509
@@ 2 3 -197.937030232360968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9849 %
Double Excitation Contribution (+/-): 0.2525 % / 0.7626 %
||T1||/||T2|| : 9.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.906083 |
| 5 6 | 2 1 | 53 | | -0.390913 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022108 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025791 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5771 %
Double Excitation Contribution (+/-): 0.3514 % / 1.0715 %
||T1||/||T2|| : 8.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.380208 |
| 5 6 | 2 1 | 53 | | 0.897794 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027496 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025794 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032631 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9381 %
Double Excitation Contribution (+/-): 0.5450 % / 1.5169 %
||T1||/||T2|| : 6.8919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.949241 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.030195 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036182 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.044039 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029701 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.032395 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028719
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.133718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514707 14.005891
2 0.866076 23.567126
3 1.133717 30.850007
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.937031223475572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9849 %
Double Excitation Contribution (+/-): 0.2525 % / 0.7626 %
||T1||/||T2|| : 9.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.906084 |
| 5 6 | 2 1 | 53 | | -0.390912 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.022108 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025791 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5771 %
Double Excitation Contribution (+/-): 0.3514 % / 1.0715 %
||T1||/||T2|| : 8.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.380206 |
| 5 6 | 2 1 | 53 | | 0.897795 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027496 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025794 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032631 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9381 %
Double Excitation Contribution (+/-): 0.5450 % / 1.5169 %
||T1||/||T2|| : 6.8919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.949241 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.030195 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.036182 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.044039 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.029701 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.032395 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028719
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= 0.866076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514644 14.004171
2 0.865995 23.564913
Converged root to diff. 0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.204753490636534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.2503 % / 0.7559 %
||T1||/||T2|| : 9.9187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.906474 |
| 5 6 | 2 1 | 53 | | -0.390154 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.021894 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025696 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5996 %
Double Excitation Contribution (+/-): 0.3455 % / 1.0548 %
||T1||/||T2|| : 8.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.379064 |
| 5 6 | 2 1 | 53 | | 0.898433 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.027015 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025288 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.032078 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.024600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023668
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514603 14.003069
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.556144797263386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0040 %
Double Excitation Contribution (+/-): 0.2479 % / 0.7481 %
||T1||/||T2|| : 9.9701
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 | 52 | | 0.906902 |
| 5 6 | 2 1 | 53 | | -0.389335 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.021628 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025587 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019960
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.169303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5724193701 15.5763234104
2 0.8970070026 24.4088021870
3 1.1686984456 31.8019024276
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.498328772728058
@@ 3 2 -198.173741140267310
@@ 3 3 -197.902049697319796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7228 %
Double Excitation Contribution : 3.2772 %
||T1||/||T2|| : 5.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.923462 |
| 5 7 | 2 1 | 56 | | -0.321134 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041484 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4714 %
Double Excitation Contribution : 4.5286 %
||T1||/||T2|| : 4.5915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.310436 |
| 5 7 | 2 1 | 56 | | 0.914319 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042961 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043617 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048554 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061234 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076896 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5838 %
Double Excitation Contribution : 6.4162 %
||T1||/||T2|| : 3.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.957151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060046 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.061044 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.066677 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.097708 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057250 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193477
Printed all double excitations greater than 0.050660
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.168698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572419 15.576310
2 0.897007 24.408791
3 1.168697 31.801876
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.902050674974305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7228 %
Double Excitation Contribution : 3.2772 %
||T1||/||T2|| : 5.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.923462 |
| 5 7 | 2 1 | 56 | | -0.321132 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041484 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4714 %
Double Excitation Contribution : 4.5286 %
||T1||/||T2|| : 4.5915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.310433 |
| 5 7 | 2 1 | 56 | | 0.914320 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042961 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043617 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048554 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061233 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076896 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5838 %
Double Excitation Contribution : 6.4162 %
||T1||/||T2|| : 3.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.957151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060046 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.061044 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.066677 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.097708 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.057250 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.074808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193477
Printed all double excitations greater than 0.050660
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= 0.897007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572323 15.573715
2 0.896995 24.408485
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.173752783770681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7523 %
Double Excitation Contribution : 3.2477 %
||T1||/||T2|| : 5.4581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.923899 |
| 5 7 | 2 1 | 56 | | -0.320378 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041217 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5423 %
Double Excitation Contribution : 4.4577 %
||T1||/||T2|| : 4.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.309297 |
| 5 7 | 2 1 | 56 | | 0.915101 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.042383 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043053 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048028 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060131 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075732 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042227
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572252 15.571765
Converged root to diff. 0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.498496284295612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7827 %
Double Excitation Contribution : 3.2173 %
||T1||/||T2|| : 5.4847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.924333 |
| 5 7 | 2 1 | 56 | | -0.319644 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.040930 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035874
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.134018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5147074535 14.0059022738
2 0.8660766494 23.5671444631
3 1.1337179105 30.8500336488
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.556040689345906
@@ 3 2 -198.204671493441509
@@ 3 3 -197.937030232360968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9849 %
Double Excitation Contribution (+/-): 0.2525 % / 0.7626 %
||T1||/||T2|| : 9.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.906083 |
| 5 7 | 2 1 | 56 | | -0.390913 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022108 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022854 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5771 %
Double Excitation Contribution (+/-): 0.3514 % / 1.0715 %
||T1||/||T2|| : 8.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.380208 |
| 5 7 | 2 1 | 56 | | 0.897794 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024881 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032631 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027496 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9381 %
Double Excitation Contribution (+/-): 0.5450 % / 1.5169 %
||T1||/||T2|| : 6.8919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.949241 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.030195 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036182 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.032395 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048541 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029701 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.044039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028719
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.133718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514707 14.005891
2 0.866076 23.567126
3 1.133717 30.850007
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.937031223475572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9849 %
Double Excitation Contribution (+/-): 0.2525 % / 0.7626 %
||T1||/||T2|| : 9.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.906084 |
| 5 7 | 2 1 | 56 | | -0.390912 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.022108 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022854 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5771 %
Double Excitation Contribution (+/-): 0.3514 % / 1.0715 %
||T1||/||T2|| : 8.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.380206 |
| 5 7 | 2 1 | 56 | | 0.897795 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024881 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032631 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027496 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9381 %
Double Excitation Contribution (+/-): 0.5450 % / 1.5169 %
||T1||/||T2|| : 6.8919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.949241 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.030195 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.036182 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.032395 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048541 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.029701 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.044039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028719
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= 0.866076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514644 14.004171
2 0.865995 23.564913
Converged root to diff. 0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.204753490636563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9938 %
Double Excitation Contribution (+/-): 0.2503 % / 0.7559 %
||T1||/||T2|| : 9.9187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.906474 |
| 5 7 | 2 1 | 56 | | -0.390154 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.021894 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022700 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5996 %
Double Excitation Contribution (+/-): 0.3455 % / 1.0548 %
||T1||/||T2|| : 8.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.379064 |
| 5 7 | 2 1 | 56 | | 0.898433 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.024600 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.032078 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.027015 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023668
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514603 14.003069
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.556144797263386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0040 %
Double Excitation Contribution (+/-): 0.2479 % / 0.7481 %
||T1||/||T2|| : 9.9701
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 | 55 | | 0.906902 |
| 5 7 | 2 1 | 56 | | -0.389335 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.021628 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022510 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019960
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.273334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0371697787 28.2228253386
2 1.0378763939 28.2420533165
3 1.1600833245 31.5674730578
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.033578364196728
@@ 4 2 -198.032871748991909
@@ 4 3 -197.910664818405763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5686 %
Double Excitation Contribution : 3.4314 %
||T1||/||T2|| : 5.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.683452 |
| 7 6 | 1 1 | 30 | | -0.683452 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042246 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042246 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042246 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3816 %
Double Excitation Contribution : 5.6184 %
||T1||/||T2|| : 4.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.678101 |
| 7 6 | 1 1 | 30 | | 0.678101 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.094096 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.066899 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.066899 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.049045 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194300
Printed all double excitations greater than 0.047406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0684 %
Double Excitation Contribution : 97.9316 %
||T1||/||T2|| : 0.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.047384 |
| 3 2 | 1 1 | 10 | | 0.047384 |
| 6 7 | 1 1 | 37 | | 0.089631 |
| 7 6 | 1 1 | 30 | | 0.089631 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.799150 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.369191 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.369191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.028764
Printed all double excitations greater than 0.197921
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= 1.160083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037048 28.219522
2 1.037830 28.240778
3 1.163992 31.673843
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= 1.163992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037054 28.219673
2 1.037833 28.240863
3 1.163861 31.670273
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= 1.163861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037054 28.219668
2 1.037833 28.240860
3 1.163866 31.670393
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.906882585080780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5851 %
Double Excitation Contribution : 3.4149 %
||T1||/||T2|| : 5.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.683525 |
| 7 6 | 1 1 | 30 | | -0.683525 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042067 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042067 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042067 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5070 %
Double Excitation Contribution : 5.4930 %
||T1||/||T2|| : 4.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.678554 |
| 7 6 | 1 1 | 30 | | 0.678554 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.090711 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.065349 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.065349 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048891 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.048891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194429
Printed all double excitations greater than 0.046874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9963 %
Double Excitation Contribution : 98.0037 %
||T1||/||T2|| : 0.1427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.048280 |
| 3 2 | 1 1 | 10 | | 0.048280 |
| 6 7 | 1 1 | 37 | | 0.087099 |
| 7 6 | 1 1 | 30 | | 0.087099 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.797690 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.370785 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.370785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.028258
Printed all double excitations greater than 0.197994
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.037833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.036929 28.216278
2 1.037783 28.239508
Converged root to diff. 0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.032965299091813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6019 %
Double Excitation Contribution : 3.3981 %
||T1||/||T2|| : 5.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.683596 |
| 7 6 | 1 1 | 30 | | -0.683596 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.041886 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.041886 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041886 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6317 %
Double Excitation Contribution : 5.3683 %
||T1||/||T2|| : 4.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.679005 |
| 7 6 | 1 1 | 30 | | 0.679005 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.087266 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | -0.063754 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | -0.063754 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.048739 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.048739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194558
Printed all double excitations greater than 0.046339
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.036929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.036928 28.216246
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.033820161616404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6019 %
Double Excitation Contribution : 3.3981 %
||T1||/||T2|| : 5.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.683596 |
| 7 6 | 1 1 | 30 | | -0.683596 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.041886 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.041886 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041886 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036868
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.263126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0128529962 27.5611320287
2 1.0343763486 28.1468122386
3 1.1173186630 30.4037874235
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.057895146643801
@@ 4 2 -198.036371794308508
@@ 4 3 -197.953429479891156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9932 %
Double Excitation Contribution (+/-): 0.2518 % / 0.7549 %
||T1||/||T2|| : 9.9161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.683745 |
| 7 6 | 1 1 | 30 | | 0.683745 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006068 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004794 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.005003 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005721 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005845 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005290 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006068 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005845 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005290 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005721 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005918 |
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005015 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004750 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006335 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004794 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005003 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006335 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005918 |
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005015 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004750 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004299 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004531 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004213 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004213 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006322 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006322 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007976 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011827 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013764 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004283 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016137 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004079 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006296 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010695 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007380 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010264 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005070 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011827 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013764 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004283 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004452 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011181 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004123 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015951 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007976 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006296 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010695 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007380 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010264 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005809 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004052 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015951 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019663 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005070 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004452 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011181 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004123 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005809 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004052 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.016137 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019663 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004079 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004302 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004211 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004302 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007385 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012190 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008426 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004849 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008811 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006652 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007163 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006120 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004323 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004866 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007034 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007163 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006120 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004323 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008602 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007894 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014884 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016978 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004224 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008811 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006652 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008602 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007894 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014884 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016978 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007034 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004866 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012190 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008426 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004224 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007385 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004849 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007377 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007377 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004055 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.004013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7782 %
Double Excitation Contribution (+/-): 0.2781 % / 1.9437 %
||T1||/||T2|| : 6.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.688317 |
| 7 6 | 1 1 | 30 | | -0.688317 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.074433 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.046835 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.046835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5215 %
Double Excitation Contribution (+/-): 0.8506 % / 84.6279 %
||T1||/||T2|| : 0.4122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.088248 |
| 3 2 | 1 1 | 10 | | -0.088248 |
| 6 7 | 1 1 | 37 | | 0.254190 |
| 7 6 | 1 1 | 30 | | -0.254190 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.752862 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.340136 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.340136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.076214
Printed all double excitations greater than 0.184909
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= 1.117319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012692 27.556743
2 1.034409 28.147688
3 1.122614 30.547868
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= 1.122614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012703 27.557049
2 1.034415 28.147851
3 1.122429 30.542834
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= 1.122429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012703 27.557038
2 1.034414 28.147845
3 1.122435 30.543010
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.948313161933868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9993 %
Double Excitation Contribution (+/-): 0.2504 % / 0.7503 %
||T1||/||T2|| : 9.9464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.683789 |
| 7 6 | 1 1 | 30 | | 0.683789 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006061 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004757 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004979 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005713 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005820 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005283 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006061 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005820 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005283 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005713 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005897 |
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005003 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004745 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006328 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004757 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004979 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006328 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005897 |
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005003 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004745 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004288 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004524 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004208 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004208 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006310 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006310 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007967 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011748 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013696 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004284 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016042 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004082 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006255 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010642 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007346 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010221 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005059 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011748 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013696 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004284 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004435 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011147 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004100 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015880 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007967 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006255 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010642 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007346 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010221 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005802 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004047 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015880 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019559 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005059 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004435 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011147 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004100 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005802 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004047 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.016042 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019559 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004082 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004291 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004198 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004291 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007363 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012137 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008413 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004851 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008766 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006642 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007151 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006114 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004321 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004845 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007013 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007151 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006114 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004321 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008576 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007873 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014851 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016945 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008766 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006642 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008576 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007873 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014851 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016945 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007013 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004845 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012137 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008413 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007363 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004851 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007329 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007329 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004044 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.004001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9054 %
Double Excitation Contribution (+/-): 0.2762 % / 1.8183 %
||T1||/||T2|| : 6.8369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.688751 |
| 7 6 | 1 1 | 30 | | -0.688751 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.069388 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.044596 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.044596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3108 %
Double Excitation Contribution (+/-): 0.8538 % / 85.8354 %
||T1||/||T2|| : 0.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.088056 |
| 3 2 | 1 1 | 10 | | -0.088056 |
| 6 7 | 1 1 | 37 | | 0.242053 |
| 7 6 | 1 1 | 30 | | -0.242053 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.755961 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.344624 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.344624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.072968
Printed all double excitations greater than 0.186214
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.034414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012610 27.554516
2 1.034420 28.148000
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.036328156692775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0027 %
Double Excitation Contribution (+/-): 0.2496 % / 0.7478 %
||T1||/||T2|| : 9.9632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.683811 |
| 7 6 | 1 1 | 30 | | 0.683811 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006057 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004734 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004966 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005709 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005809 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005279 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006057 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005809 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005279 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005709 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005885 |
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004996 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004742 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006325 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004734 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004966 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006325 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005885 |
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004996 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004742 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004283 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004520 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004205 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004205 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006304 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006304 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007962 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011707 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013660 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004285 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015987 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004084 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006232 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010613 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007330 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010199 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005054 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011707 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013660 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004285 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004427 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011128 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004088 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015843 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007962 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006232 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010613 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007330 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010199 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005798 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004045 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015843 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019498 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005054 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004427 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011128 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004088 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005798 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004045 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015987 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019498 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004084 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004284 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004191 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004284 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007354 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012108 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008406 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004851 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008741 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006636 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007145 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006111 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004319 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004836 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007002 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007145 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006111 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004319 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008562 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007860 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014833 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016927 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008741 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006636 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008562 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007860 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014833 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016927 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007002 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004836 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012108 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008406 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007354 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004851 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007299 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007299 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004039 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.003995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9708 %
Double Excitation Contribution (+/-): 0.2753 % / 1.7540 %
||T1||/||T2|| : 6.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.688977 |
| 7 6 | 1 1 | 30 | | -0.688977 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.066682 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.043388 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.043388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028490
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012590 27.553965
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.058158528641485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0034 %
Double Excitation Contribution (+/-): 0.2494 % / 0.7472 %
||T1||/||T2|| : 9.9671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.683816 |
| 7 6 | 1 1 | 30 | | 0.683816 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006056 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004728 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004963 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005708 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005806 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005277 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006056 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005806 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005277 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005708 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005883 |
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004994 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004741 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006324 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004728 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004963 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006324 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.005883 |
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004994 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004741 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.004282 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004519 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004204 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004204 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006302 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006302 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007961 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011699 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013653 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004284 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015976 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004084 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006228 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.010607 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007327 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.010195 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005053 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011699 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013653 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004284 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004425 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.011124 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004085 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.015835 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007961 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006228 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.010607 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007327 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.010195 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005797 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.004045 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.015835 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019486 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005053 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004425 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.011124 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004085 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005797 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.004045 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015976 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.019486 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004084 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | -0.004282 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004189 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | -0.004282 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007351 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012102 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008404 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004850 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008736 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006634 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.007143 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006110 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004319 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004834 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007000 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.007143 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006110 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004319 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.008559 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.007857 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014828 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016923 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004226 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008736 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006634 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.008559 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.007857 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014828 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016923 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007000 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004834 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012102 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008404 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004226 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007351 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004850 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.007292 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.007292 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004037 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.003993
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.024245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8531835554 23.2163055275
2 0.8932321197 24.3060823971
3 1.0233627596 27.8471172383
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.217564587480013
@@ 5 2 -198.177516023206039
@@ 5 3 -198.047385383251310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3473 %
Double Excitation Contribution : 3.6527 %
||T1||/||T2|| : 5.1358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.691909 |
| 3 7 | 1 1 | 90 | | -0.691909 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062301 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043593 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062301 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0510 %
Double Excitation Contribution : 3.9490 %
||T1||/||T2|| : 4.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.653341 |
| 3 7 | 1 1 | 90 | | 0.653341 |
| 5 1 | 1 3 | 29 | | 0.256408 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040150 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040150 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059085 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042963 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042963 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7805 %
Double Excitation Contribution : 4.2195 %
||T1||/||T2|| : 4.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.920026 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.042608 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.083661 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050516 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.044177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041083
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.023363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853182 23.216271
2 0.893230 24.306038
3 1.023362 27.847096
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.047386160271628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3473 %
Double Excitation Contribution : 3.6527 %
||T1||/||T2|| : 5.1358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.691909 |
| 3 7 | 1 1 | 90 | | -0.691909 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062301 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043593 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062301 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0510 %
Double Excitation Contribution : 3.9490 %
||T1||/||T2|| : 4.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.653342 |
| 3 7 | 1 1 | 90 | | 0.653342 |
| 5 1 | 1 3 | 29 | | 0.256404 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040150 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040150 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059085 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042963 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042963 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7805 %
Double Excitation Contribution : 4.2195 %
||T1||/||T2|| : 4.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.920026 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.042608 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.083661 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050516 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.044177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9272
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041083
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= 0.893230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853061 23.212983
2 0.893065 24.301540
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= 0.893065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853061 23.212978
2 0.893065 24.301532
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.177683234200316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3676 %
Double Excitation Contribution : 3.6324 %
||T1||/||T2|| : 5.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.691984 |
| 3 7 | 1 1 | 90 | | -0.691984 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062072 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043450 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062072 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0745 %
Double Excitation Contribution : 3.9255 %
||T1||/||T2|| : 4.9472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.653525 |
| 3 7 | 1 1 | 90 | | 0.653525 |
| 5 1 | 1 3 | 29 | | 0.256061 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.040065 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.040065 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058852 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042744 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042744 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039626
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853030 23.212126
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.217718189357242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3730 %
Double Excitation Contribution : 3.6270 %
||T1||/||T2|| : 5.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.692006 |
| 3 7 | 1 1 | 90 | | -0.692006 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062011 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043419 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062011 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.043419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038089
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.910875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8001127601 21.7721757274
2 0.8329476952 22.6656597609
3 0.9112845374 24.7973136713
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.270635382738448
@@ 5 2 -198.237800447676364
@@ 5 3 -198.159463605496967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0619 %
Double Excitation Contribution (+/-): 0.3235 % / 0.6147 %
||T1||/||T2|| : 10.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.691917 |
| 3 7 | 1 1 | 90 | | 0.691917 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020744 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.2856 % / 0.8061 %
||T1||/||T2|| : 9.5187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.699210 |
| 3 7 | 1 1 | 90 | | 0.699210 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023191 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021669 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023191 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0707 %
Double Excitation Contribution (+/-): 0.2314 % / 0.6978 %
||T1||/||T2|| : 10.3253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.897210 |
| 5 1 | 2 3 | 30 | | -0.411283 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.021023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019280
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= 0.911285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800114 21.772200
2 0.832949 22.665684
3 0.911285 24.797321
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.159463326504607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0619 %
Double Excitation Contribution (+/-): 0.3235 % / 0.6147 %
||T1||/||T2|| : 10.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.691917 |
| 3 7 | 1 1 | 90 | | 0.691917 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020744 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.2856 % / 0.8061 %
||T1||/||T2|| : 9.5187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.699210 |
| 3 7 | 1 1 | 90 | | 0.699210 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023191 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021669 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023191 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0707 %
Double Excitation Contribution (+/-): 0.2314 % / 0.6978 %
||T1||/||T2|| : 10.3253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.897210 |
| 5 1 | 2 3 | 30 | | -0.411283 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.021023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019280
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= 0.832949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800025 21.769787
2 0.832870 22.663557
Converged root to diff. 0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.237877730881650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0647 %
Double Excitation Contribution (+/-): 0.3224 % / 0.6129 %
||T1||/||T2|| : 10.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.691930 |
| 3 7 | 1 1 | 90 | | 0.691930 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020685 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9118 %
Double Excitation Contribution (+/-): 0.2847 % / 0.8036 %
||T1||/||T2|| : 9.5338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.699223 |
| 3 7 | 1 1 | 90 | | 0.699223 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023130 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021606 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023130 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.799992 21.768884
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.270756338365743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0658 %
Double Excitation Contribution (+/-): 0.3220 % / 0.6122 %
||T1||/||T2|| : 10.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.691936 |
| 3 7 | 1 1 | 90 | | 0.691936 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020665 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019331
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.985696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7403777264 20.1467027735
2 0.9185450426 24.9948820677
3 0.9844491150 26.7882231026
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.330370416481372
@@ 6 2 -198.152203100299374
@@ 6 3 -198.086299027909035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9904 %
Double Excitation Contribution : 4.0096 %
||T1||/||T2|| : 4.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.969740 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051609 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052814 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050239 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042928 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068334 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1764 %
Double Excitation Contribution : 4.8236 %
||T1||/||T2|| : 4.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.916992 |
| 5 2 | 1 1 | 22 | | -0.310473 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046244 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055372 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066446 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051604 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8528 %
Double Excitation Contribution : 6.1472 %
||T1||/||T2|| : 3.9074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.299911 |
| 5 2 | 1 1 | 22 | | 0.843535 |
| 5 2 | 2 1 | 23 | | -0.353348 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.080237 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.093095 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.055240 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
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= 0.984449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740376 20.146646
2 0.918543 24.994837
3 0.984449 26.788208
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.086299570955589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9904 %
Double Excitation Contribution : 4.0096 %
||T1||/||T2|| : 4.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.969740 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051609 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052814 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050239 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042928 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068334 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1764 %
Double Excitation Contribution : 4.8236 %
||T1||/||T2|| : 4.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.916995 |
| 5 2 | 1 1 | 22 | | -0.310465 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046245 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055371 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066446 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051604 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8528 %
Double Excitation Contribution : 6.1472 %
||T1||/||T2|| : 3.9074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.299901 |
| 5 2 | 1 1 | 22 | | 0.843538 |
| 5 2 | 2 1 | 23 | | -0.353348 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.080237 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.093095 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.055240 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
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= 0.918543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740301 20.144624
2 0.918489 24.993349
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.152259441950463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0027 %
Double Excitation Contribution : 3.9973 %
||T1||/||T2|| : 4.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.969801 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051556 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052704 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.050129 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042816 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.068168 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.039987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1933 %
Double Excitation Contribution : 4.8067 %
||T1||/||T2|| : 4.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.917096 |
| 5 2 | 1 1 | 22 | | -0.310414 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046207 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.055146 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.066295 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051453 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043848
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740121 20.139716
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740121 20.139709
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.330627450505659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0336 %
Double Excitation Contribution : 3.9664 %
||T1||/||T2|| : 4.9206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.969957 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051422 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052431 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.049864 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.042541 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.067735 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.050133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039831
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.941530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7219967176 19.6465300807
2 0.9046779274 24.6175386689
3 0.9408970047 25.6031098976
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.348751425285826
@@ 6 2 -198.166070215472644
@@ 6 3 -198.129851138149490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7967 %
Double Excitation Contribution (+/-): 0.3356 % / 0.8678 %
||T1||/||T2|| : 9.0610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.984707 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025959 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022811 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027100 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022059 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029956 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6314 %
Double Excitation Contribution (+/-): 0.2734 % / 1.0951 %
||T1||/||T2|| : 8.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.813090 |
| 5 2 | 1 1 | 22 | | -0.544762 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.026006 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025313 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3296 %
Double Excitation Contribution (+/-): 0.3931 % / 1.2773 %
||T1||/||T2|| : 7.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.553251 |
| 5 2 | 1 1 | 22 | | 0.706173 |
| 5 2 | 2 1 | 23 | | -0.399041 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.037968 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028406 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041516 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025849
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= 0.940897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721995 19.646483
2 0.904676 24.617499
3 0.940896 25.603079
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.129852275328602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7967 %
Double Excitation Contribution (+/-): 0.3356 % / 0.8678 %
||T1||/||T2|| : 9.0610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.984707 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025959 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022811 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027100 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022059 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029956 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6315 %
Double Excitation Contribution (+/-): 0.2734 % / 1.0951 %
||T1||/||T2|| : 8.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.813096 |
| 5 2 | 1 1 | 22 | | -0.544755 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.026005 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025312 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3296 %
Double Excitation Contribution (+/-): 0.3931 % / 1.2773 %
||T1||/||T2|| : 7.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.553243 |
| 5 2 | 1 1 | 22 | | 0.706179 |
| 5 2 | 2 1 | 23 | | -0.399043 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.037968 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.028406 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041517 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025849
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= 0.904676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721951 19.645298
2 0.904650 24.616788
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.166097802843268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7985 %
Double Excitation Contribution (+/-): 0.3350 % / 0.8664 %
||T1||/||T2|| : 9.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.984720 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025945 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022796 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.027072 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.022033 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029921 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.2729 % / 1.0934 %
||T1||/||T2|| : 8.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.813118 |
| 5 2 | 1 1 | 22 | | -0.544747 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.025970 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.025280 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.026450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721740 19.639534
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721739 19.639520
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.349009039867951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8084 %
Double Excitation Contribution (+/-): 0.3323 % / 0.8593 %
||T1||/||T2|| : 9.1059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.984766 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025876 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.022725 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026912 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021887 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029704 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.025773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021833
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.985696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7403777264 20.1467027735
2 0.9185450426 24.9948820677
3 0.9844491150 26.7882231026
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.330370416481372
@@ 7 2 -198.152203100299374
@@ 7 3 -198.086299027909035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9904 %
Double Excitation Contribution : 4.0096 %
||T1||/||T2|| : 4.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.969740 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051609 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052814 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050689 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068334 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042928 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1764 %
Double Excitation Contribution : 4.8236 %
||T1||/||T2|| : 4.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.916992 |
| 5 3 | 1 1 | 25 | | -0.310473 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046244 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055372 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051604 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066446 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8528 %
Double Excitation Contribution : 6.1472 %
||T1||/||T2|| : 3.9074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.299911 |
| 5 3 | 1 1 | 25 | | 0.843535 |
| 5 3 | 2 1 | 26 | | -0.353348 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.080237 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.093095 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.055240 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
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= 0.984449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740376 20.146646
2 0.918543 24.994837
3 0.984449 26.788208
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.086299570955617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9904 %
Double Excitation Contribution : 4.0096 %
||T1||/||T2|| : 4.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.969740 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051609 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052814 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050689 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068334 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042928 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1764 %
Double Excitation Contribution : 4.8236 %
||T1||/||T2|| : 4.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.916995 |
| 5 3 | 1 1 | 25 | | -0.310465 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046245 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055371 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051604 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066446 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8528 %
Double Excitation Contribution : 6.1472 %
||T1||/||T2|| : 3.9074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.299901 |
| 5 3 | 1 1 | 25 | | 0.843538 |
| 5 3 | 2 1 | 26 | | -0.353348 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.080237 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.093095 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.055240 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
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= 0.918543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740301 20.144624
2 0.918489 24.993349
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.152259441950491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0027 %
Double Excitation Contribution : 3.9973 %
||T1||/||T2|| : 4.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.969801 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051556 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052704 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050536 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.068168 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042816 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.050129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.039987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1933 %
Double Excitation Contribution : 4.8067 %
||T1||/||T2|| : 4.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.917096 |
| 5 3 | 1 1 | 25 | | -0.310414 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046207 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.055146 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051453 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.066295 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043848
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740121 20.139716
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740121 20.139709
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.330627450505659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0336 %
Double Excitation Contribution : 3.9664 %
||T1||/||T2|| : 4.9206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.969957 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051422 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052431 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.050133 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.067735 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.042541 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.049864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039831
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.941530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7219967176 19.6465300807
2 0.9046779274 24.6175386689
3 0.9408970047 25.6031098976
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.348751425285826
@@ 7 2 -198.166070215472644
@@ 7 3 -198.129851138149519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7967 %
Double Excitation Contribution (+/-): 0.3356 % / 0.8678 %
||T1||/||T2|| : 9.0610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.984707 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025959 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022811 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026013 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029956 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022059 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6314 %
Double Excitation Contribution (+/-): 0.2734 % / 1.0951 %
||T1||/||T2|| : 8.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.813090 |
| 5 3 | 1 1 | 25 | | -0.544762 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.026006 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025313 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3296 %
Double Excitation Contribution (+/-): 0.3931 % / 1.2773 %
||T1||/||T2|| : 7.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.553251 |
| 5 3 | 1 1 | 25 | | 0.706173 |
| 5 3 | 2 1 | 26 | | -0.399041 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.037968 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028406 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041516 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025849
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= 0.940897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721995 19.646483
2 0.904676 24.617499
3 0.940896 25.603079
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.129852275328602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7967 %
Double Excitation Contribution (+/-): 0.3356 % / 0.8678 %
||T1||/||T2|| : 9.0610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.984707 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025959 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022811 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026013 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029956 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022059 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6315 %
Double Excitation Contribution (+/-): 0.2734 % / 1.0951 %
||T1||/||T2|| : 8.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.813096 |
| 5 3 | 1 1 | 25 | | -0.544755 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.026005 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025312 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3296 %
Double Excitation Contribution (+/-): 0.3931 % / 1.2773 %
||T1||/||T2|| : 7.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.553243 |
| 5 3 | 1 1 | 25 | | 0.706179 |
| 5 3 | 2 1 | 26 | | -0.399043 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.037968 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.028406 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041517 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025849
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= 0.904676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721951 19.645298
2 0.904650 24.616788
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.166097802843268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7985 %
Double Excitation Contribution (+/-): 0.3350 % / 0.8664 %
||T1||/||T2|| : 9.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.984720 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025945 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022796 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025980 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029921 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.022033 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.027072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.2729 % / 1.0934 %
||T1||/||T2|| : 8.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.813118 |
| 5 3 | 1 1 | 25 | | -0.544747 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.025970 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.025280 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.026450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023377
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721740 19.639534
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721739 19.639520
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.349009039867980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8084 %
Double Excitation Contribution (+/-): 0.3323 % / 0.8593 %
||T1||/||T2|| : 9.1059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.984766 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025876 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.022725 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.025773 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029704 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021887 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021833
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.461608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8537020180 23.2304136122
2 0.8551879225 23.2708471298
3 1.3252779604 36.0626477647
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.217046124892704
@@ 8 2 -198.215560220415568
@@ 8 3 -197.745470182502999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2670 %
Double Excitation Contribution : 3.7330 %
||T1||/||T2|| : 5.0782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.691609 |
| 3 6 | 1 1 | 30 | | 0.691609 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.043214 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.043214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4435 %
Double Excitation Contribution : 3.5565 %
||T1||/||T2|| : 5.2075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.691980 |
| 3 6 | 1 1 | 30 | | -0.691980 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.042560 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0813 %
Double Excitation Contribution : 99.9187 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.019702 |
| 3 6 | 1 1 | 30 | | 0.019703 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.593482 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.328459 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.593471 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.328454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.005702
Printed all double excitations greater than 0.199919
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.325278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853519 23.225423
2 0.854998 23.265676
3 1.330949 36.216970
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.330949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853528 23.225691
2 0.855008 23.265963
3 1.330722 36.210791
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.330722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853528 23.225680
2 0.855008 23.265951
3 1.330731 36.211038
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.740016928160458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2942 %
Double Excitation Contribution : 3.7058 %
||T1||/||T2|| : 5.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.691711 |
| 3 6 | 1 1 | 30 | | 0.691711 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042964 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196259
Printed all double excitations greater than 0.038501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4691 %
Double Excitation Contribution : 3.5309 %
||T1||/||T2|| : 5.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692074 |
| 3 6 | 1 1 | 30 | | -0.692074 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.042308 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0805 %
Double Excitation Contribution : 99.9195 %
||T1||/||T2|| : 0.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.019603 |
| 3 6 | 1 1 | 30 | | 0.019603 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.591480 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.331415 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.591476 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.331413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.005676
Printed all double excitations greater than 0.199919
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= 0.855008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853029 23.212097
2 0.854486 23.251737
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= 0.854486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853028 23.212078
2 0.854485 23.251717
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.216263240535255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3734 %
Double Excitation Contribution : 3.6266 %
||T1||/||T2|| : 5.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692006 |
| 3 6 | 1 1 | 30 | | 0.692006 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042238 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5432 %
Double Excitation Contribution : 3.4568 %
||T1||/||T2|| : 5.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692349 |
| 3 6 | 1 1 | 30 | | -0.692349 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.041587 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.041587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853026 23.212028
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.217721797132100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3734 %
Double Excitation Contribution : 3.6266 %
||T1||/||T2|| : 5.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692006 |
| 3 6 | 1 1 | 30 | | 0.692006 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.042238 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.042238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038087
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.448028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8336227015 22.6840276165
2 0.8562917957 23.3008850482
3 1.2609091574 34.3110835362
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.237125441381977
@@ 8 2 -198.214456347191714
@@ 8 3 -197.809838985464978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8795 %
Double Excitation Contribution (+/-): 0.2930 % / 0.8275 %
||T1||/||T2|| : 9.3938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.699092 |
| 3 6 | 1 1 | 30 | | 0.699092 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.008015 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004696 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004696 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008015 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006905 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006905 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018588 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018588 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006439 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006051 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006439 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006051 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004415 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004415 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009207 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009207 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005664 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006931 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005664 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006931 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006457 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008652 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008652 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006457 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007293 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007293 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015263 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004369 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009069 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006907 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007456 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011116 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006907 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007456 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007420 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009069 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004832 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011116 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005133 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004832 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007343 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007343 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005133 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004393 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009861 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016511 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006173 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005697 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006687 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005515 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006283 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007293 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006203 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004461 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005012 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005761 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007650 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004722 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005940 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004823 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.006118 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007945 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005758 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004344 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004393 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009861 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016511 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006173 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006687 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005515 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005697 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007293 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006203 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004461 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005012 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006283 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007650 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004722 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005940 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004344 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005761 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004823 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006118 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005758 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007420 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013456 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015263 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017523 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004369 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005407 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011063 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006837 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007909 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005679 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013456 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008437 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004379 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005215 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015444 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005407 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.011063 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006837 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007909 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005578 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015444 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020928 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005679 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008437 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004379 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005578 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017523 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020928 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.004234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7458 %
Double Excitation Contribution (+/-): 0.3379 % / 0.9163 %
||T1||/||T2|| : 8.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.700160 |
| 3 6 | 1 1 | 30 | | -0.700160 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008038 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004741 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004741 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008038 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006872 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006872 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018773 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018773 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006926 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006669 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006926 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006669 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009332 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009332 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005869 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007397 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005869 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007397 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006602 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008944 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008944 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006602 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007797 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007797 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.016225 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005097 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009200 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007460 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007451 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013879 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007460 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007451 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007550 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009200 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004780 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005453 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013879 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005271 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005453 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008820 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008820 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005271 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.010003 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016578 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006384 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005769 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006809 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005769 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005223 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007798 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006604 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004966 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005223 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005881 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.007033 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005881 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010885 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.007423 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012974 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011550 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004872 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004964 |
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.005130 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.010003 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016578 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006384 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006809 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005769 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005769 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007798 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006604 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004966 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005223 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005223 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007033 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005881 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005881 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007423 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004964 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011550 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007550 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013445 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016225 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017981 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005097 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005317 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011317 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006747 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007855 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004780 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005710 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013445 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008449 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004500 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005276 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018503 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005317 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011317 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006747 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007855 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005669 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018503 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021392 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005710 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008449 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004500 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005669 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017981 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021392 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.004480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0709 %
Double Excitation Contribution (+/-): 28.5998 % / 71.3293 %
||T1||/||T2|| : 0.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.016465 |
| 2 7 | 2 1 | 38 | | 0.007125 |
| 3 6 | 1 1 | 30 | | 0.016465 |
| 3 6 | 2 1 | 31 | | -0.007125 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.445256 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.499037 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.261270 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.286906 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.499036 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.286906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.005326
Printed all double excitations greater than 0.199929
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.260909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833352 22.676651
2 0.856042 23.294101
3 1.269245 34.537913
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.269245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833374 22.677269
2 0.856066 23.294740
3 1.268893 34.528335
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.268893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833373 22.677243
2 0.856065 23.294713
3 1.268908 34.528740
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.801840265661298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8905 %
Double Excitation Contribution (+/-): 0.2902 % / 0.8194 %
||T1||/||T2|| : 9.4408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.699137 |
| 3 6 | 1 1 | 30 | | 0.699137 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007999 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004692 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004692 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007999 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006898 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006898 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018531 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018531 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006408 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.006021 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006408 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006021 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004417 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004417 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009161 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009161 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005620 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006885 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005620 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006885 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006428 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008623 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008623 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006428 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007261 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007261 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015075 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004372 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009050 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006890 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007438 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011031 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006890 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007438 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007409 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009050 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004817 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011031 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005134 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004817 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007269 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007269 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005134 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004382 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009809 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016453 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006163 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005686 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006649 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005504 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006274 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007249 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006156 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004441 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005003 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005745 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007571 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004682 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005922 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004751 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.006064 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007923 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005744 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004329 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004382 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009809 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016453 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006163 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006649 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005504 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005686 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007249 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006156 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004441 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005003 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006274 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007571 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004682 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005922 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004329 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005745 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004751 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006064 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005744 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007409 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013347 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015075 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017363 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004372 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005347 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010974 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006794 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007859 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005661 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013347 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008402 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004346 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005220 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015329 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005347 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010974 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006794 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007859 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005568 |
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004224 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015329 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020756 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005661 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008402 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004346 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005568 |
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004224 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017363 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020756 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.004213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7597 %
Double Excitation Contribution (+/-): 0.3338 % / 0.9065 %
||T1||/||T2|| : 8.9234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.700215 |
| 3 6 | 1 1 | 30 | | -0.700215 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.008020 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004737 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004737 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.008020 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006864 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006864 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018711 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018711 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006893 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006637 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006893 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006637 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009283 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009283 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005821 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007346 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005821 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007346 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006573 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008913 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008913 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006573 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007762 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007762 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.016022 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005100 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009178 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007439 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007431 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013790 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007439 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007431 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007538 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009178 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004762 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005436 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013790 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005272 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005436 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008744 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008744 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005272 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.009948 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016515 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006374 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005758 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006769 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005758 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005214 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007750 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006554 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004945 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005214 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005869 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006960 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005869 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010640 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.007233 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012821 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011418 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004791 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004895 |
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.005077 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009948 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016515 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006374 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006769 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005758 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005758 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007750 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006554 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004945 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005214 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005214 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006960 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005869 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005869 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007233 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004895 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011418 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007538 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013334 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016022 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017815 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005100 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005253 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011224 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006703 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007805 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004762 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005692 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013334 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008415 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004466 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005279 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018380 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005253 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011224 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006703 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007805 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005660 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018380 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021214 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005692 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008415 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004466 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005660 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017815 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021214 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.004455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0714 %
Double Excitation Contribution (+/-): 28.3898 % / 71.5388 %
||T1||/||T2|| : 0.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.016411 |
| 2 7 | 2 1 | 38 | | 0.007306 |
| 3 6 | 1 1 | 30 | | 0.016411 |
| 3 6 | 2 1 | 31 | | -0.007306 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.441143 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.497533 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.263691 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.290545 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.497533 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.290545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.005344
Printed all double excitations greater than 0.199929
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= 0.856065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832896 22.664240
2 0.855621 23.282637
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= 0.855621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832895 22.664214
2 0.855620 23.282610
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.215127949103334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9108 %
Double Excitation Contribution (+/-): 0.2849 % / 0.8042 %
||T1||/||T2|| : 9.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.699218 |
| 3 6 | 1 1 | 30 | | 0.699218 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007964 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004684 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004684 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007964 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006881 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006881 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018420 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018420 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006343 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005962 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006343 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005962 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004419 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004419 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009074 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009074 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005531 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006795 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005531 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006795 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006374 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008566 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008566 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006374 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007199 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007199 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014737 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004375 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009008 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006851 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007398 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010882 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006851 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007398 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007385 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009008 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004785 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010882 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005135 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004785 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007140 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007140 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005135 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004359 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009709 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016339 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006142 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005664 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006578 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005480 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006254 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007172 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006072 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004405 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004985 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005714 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007433 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004609 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005889 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004560 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005925 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007883 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005718 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004300 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004359 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009709 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016339 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006142 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006578 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005480 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005664 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007172 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006072 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004405 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004985 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006254 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007433 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004609 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005889 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004300 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005714 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004560 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005925 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005718 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007385 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013151 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014737 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017074 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004375 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005240 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010814 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006717 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007771 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005626 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013151 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008341 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004285 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005223 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015125 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005240 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010814 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006717 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007771 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005550 |
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004212 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015125 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020446 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005626 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008341 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004285 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005550 |
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004212 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017074 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020446 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.004174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7851 %
Double Excitation Contribution (+/-): 0.3263 % / 0.8886 %
||T1||/||T2|| : 9.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.700313 |
| 3 6 | 1 1 | 30 | | -0.700313 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.007986 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.004729 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004729 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007986 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006848 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006848 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018594 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018594 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006828 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.006575 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006828 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.006575 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | 0.004423 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004423 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.009191 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009191 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.005730 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.007252 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005730 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.007252 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006518 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008856 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008856 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006518 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007697 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007697 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015659 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005104 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009135 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007398 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007393 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.013628 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007398 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007393 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007513 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009135 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004727 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005402 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.013628 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005272 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005402 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008605 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008605 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005272 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.009844 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016396 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006354 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005736 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006695 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005736 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005198 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007660 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006464 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004904 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.005198 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005844 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006827 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005844 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010216 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.006910 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.012534 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.011176 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | -0.004648 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.004766 |
| 1 8 6 6 | 4 3 1 1 | 56 54 | (+) 7788 | 0.004981 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009844 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016396 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006354 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006695 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005736 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005736 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007660 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006464 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.004904 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.005198 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005198 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006827 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005844 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005844 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.006910 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.004766 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.011176 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007513 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013133 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015659 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.017513 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005104 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005140 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.011055 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006624 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007714 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.004727 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005658 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013133 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.008352 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005283 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018156 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005140 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.011055 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006624 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007714 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005641 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018156 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.020889 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005658 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008352 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005641 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017513 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020889 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.004409
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832873 22.663624
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.237875266387931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.2847 % / 0.8036 %
||T1||/||T2|| : 9.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.699222 |
| 3 6 | 1 1 | 30 | | 0.699222 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.007961 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.004684 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.004684 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.007961 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006880 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006880 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.018415 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018415 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006339 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005958 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006339 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005958 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004419 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004419 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.009071 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.009071 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.005527 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.006791 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.005527 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.006791 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006370 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008561 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008561 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006370 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007195 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007195 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014725 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004376 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009005 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006849 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007396 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.010875 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006849 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007396 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007383 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009005 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004783 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.010875 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005136 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004783 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007135 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007135 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005136 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004357 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.009705 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016333 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006142 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005663 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006574 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005479 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006253 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007170 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006068 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.004404 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004984 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005712 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007430 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | 0.004607 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005887 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004553 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005919 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007880 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.005716 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | 0.004298 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004357 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.009705 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016333 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006142 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006574 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005479 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005663 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007170 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006068 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.004404 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004984 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006253 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007430 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | 0.004607 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005887 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.004298 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005712 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004553 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005919 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.005716 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007383 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013140 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014725 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.017065 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004376 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005235 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.010807 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006711 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007766 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005624 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013140 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008338 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004282 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005223 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015115 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005235 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010807 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006711 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007766 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005549 |
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004211 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015115 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.020436 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005624 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.008338 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004282 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005549 |
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | 0.004211 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.017065 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.020436 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.004173
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.5351673095
Total MP2 energy: -199.0527816123
Total CC2 energy: -199.0553178102
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0373784 | 28.22850 | 227678.238 | 97.49 |
| ^1Ag | 2 | 1.1156710 | 30.35895 | 244861.477 | 96.60 |
| ^1Ag | 3 | 1.1862641 | 32.27989 | 260354.871 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9657442 | 26.27924 | 211956.344 | 99.33 |
| ^3Ag | 2 | 1.0095655 | 27.47167 | 221574.005 | 99.14 |
| ^3Ag | 3 | 1.1351341 | 30.88857 | 249133.147 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5695842 | 15.49918 | 125009.290 | 97.44 |
| ^1B3u | 2 | 0.8960345 | 24.38234 | 196656.842 | 96.86 |
| ^1B3u | 3 | 1.1664029 | 31.73944 | 255995.853 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5137799 | 13.98066 | 112761.654 | 99.17 |
| ^3B3u | 2 | 0.8654984 | 23.55141 | 189954.935 | 98.94 |
| ^3B3u | 3 | 1.1327653 | 30.82411 | 248613.238 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5695842 | 15.49918 | 125009.290 | 97.44 |
| ^1B2u | 2 | 0.8960345 | 24.38234 | 196656.842 | 96.86 |
| ^1B2u | 3 | 1.1664029 | 31.73944 | 255995.853 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5137799 | 13.98066 | 112761.654 | 99.17 |
| ^3B2u | 2 | 0.8654984 | 23.55141 | 189954.935 | 98.94 |
| ^3B2u | 3 | 1.1327653 | 30.82411 | 248613.238 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0336490 | 28.12702 | 226859.728 | 97.32 |
| ^1B1g | 2 | 1.0373786 | 28.22851 | 227678.282 | 97.13 |
| ^1B1g | 3 | 1.2710107 | 34.58596 | 278954.611 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0095653 | 27.47167 | 221573.973 | 99.14 |
| ^3B1g | 2 | 1.0346830 | 28.15516 | 227086.667 | 99.02 |
| ^3B1g | 3 | 1.2582450 | 34.23859 | 276152.861 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8498878 | 23.12662 | 186528.802 | 97.21 |
| ^1B1u | 2 | 0.8852175 | 24.08799 | 194282.786 | 96.87 |
| ^1B1u | 3 | 1.0222895 | 27.81791 | 224366.611 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7972314 | 21.69377 | 174972.068 | 99.20 |
| ^3B1u | 2 | 0.8294484 | 22.57044 | 182042.888 | 99.08 |
| ^3B1u | 3 | 0.9146270 | 24.88827 | 200737.424 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7364350 | 20.03942 | 161628.802 | 96.96 |
| ^1B2g | 2 | 0.9177309 | 24.97273 | 201418.651 | 96.79 |
| ^1B2g | 3 | 0.9869889 | 26.85733 | 216619.016 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7176509 | 19.52828 | 157506.172 | 99.00 |
| ^3B2g | 2 | 0.9044064 | 24.61015 | 198494.264 | 99.00 |
| ^3B2g | 3 | 0.9415789 | 25.62166 | 206652.677 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7364350 | 20.03942 | 161628.802 | 96.96 |
| ^1B3g | 2 | 0.9177309 | 24.97273 | 201418.651 | 96.79 |
| ^1B3g | 3 | 0.9869889 | 26.85733 | 216619.016 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7176509 | 19.52828 | 157506.172 | 99.00 |
| ^3B3g | 2 | 0.9044064 | 24.61015 | 198494.264 | 99.00 |
| ^3B3g | 3 | 0.9415789 | 25.62166 | 206652.677 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8498876 | 23.12662 | 186528.765 | 97.21 |
| ^1Au | 2 | 0.8512482 | 23.16364 | 186827.387 | 97.31 |
| ^1Au | 3 | 1.4584036 | 39.68518 | 320082.591 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8294493 | 22.57046 | 182043.073 | 99.08 |
| ^3Au | 2 | 0.8525275 | 23.19845 | 187108.161 | 99.00 |
| ^3Au | 3 | 1.4453291 | 39.32941 | 317213.077 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0179394166
2 ^1Ag -197.9396468203
3 ^1Ag -197.8690537232
1 ^3Ag -198.0895736408
2 ^3Ag -198.0457523511
3 ^3Ag -197.9201836610
1 ^1B3u -198.4857335682
2 ^1B3u -198.1592832991
3 ^1B3u -197.8889148686
1 ^3B3u -198.5415379050
2 ^3B3u -198.1898194344
3 ^3B3u -197.9225525394
1 ^1B2u -198.4857335682
2 ^1B2u -198.1592832991
3 ^1B2u -197.8889148686
1 ^3B2u -198.5415379050
2 ^3B2u -198.1898194344
3 ^3B2u -197.9225525394
1 ^1B1g -198.0216688229
2 ^1B1g -198.0179392196
3 ^1B1g -197.7843070723
1 ^3B1g -198.0457524970
2 ^3B1g -198.0206348155
3 ^3B1g -197.7970727820
1 ^1B1u -198.2054300452
2 ^1B1u -198.1701002969
3 ^1B1u -198.0330283013
1 ^3B1u -198.2580864030
2 ^3B1u -198.2258693731
3 ^3B1u -198.1406907991
1 ^1B2g -198.3188827950
2 ^1B2g -198.1375869035
3 ^1B2g -198.0683289431
1 ^3B2g -198.3376668796
2 ^3B2g -198.1509113894
3 ^3B2g -198.1137389223
1 ^1B3g -198.3188827950
2 ^1B3g -198.1375869035
3 ^1B3g -198.0683289431
1 ^3B3g -198.3376668796
2 ^3B3g -198.1509113894
3 ^3B3g -198.1137389223
1 ^1Au -198.2054302126
2 ^1Au -198.2040695938
3 ^1Au -197.5969142021
1 ^3Au -198.2258685309
2 ^3Au -198.2027902932
3 ^3Au -197.6099886724
Total SCF energy: -198.5351673095
Total RSTAR energy: -199.0553178102
Total CCSD energy: -199.0593344097
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0376964 | 28.23716 | 227748.033 | 97.04 |
| ^1Ag | 2 | 1.1202279 | 30.48295 | 245861.611 | 95.84 |
| ^1Ag | 3 | 1.1884421 | 32.33916 | 260832.900 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9655020 | 26.27265 | 211903.193 | 99.35 |
| ^3Ag | 2 | 1.0107339 | 27.50347 | 221830.442 | 99.16 |
| ^3Ag | 3 | 1.1353438 | 30.89428 | 249179.153 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5715778 | 15.55342 | 125446.827 | 97.21 |
| ^1B3u | 2 | 0.8976972 | 24.42758 | 197021.760 | 96.44 |
| ^1B3u | 3 | 1.1693026 | 31.81834 | 256632.245 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5137739 | 13.98050 | 112760.330 | 99.14 |
| ^3B3u | 2 | 0.8662491 | 23.57184 | 190119.692 | 98.89 |
| ^3B3u | 3 | 1.1340178 | 30.85819 | 248888.142 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5715778 | 15.55342 | 125446.827 | 97.21 |
| ^1B2u | 2 | 0.8976972 | 24.42758 | 197021.760 | 96.44 |
| ^1B2u | 3 | 1.1693026 | 31.81834 | 256632.245 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5137739 | 13.98050 | 112760.330 | 99.14 |
| ^3B2u | 2 | 0.8662491 | 23.57184 | 190119.692 | 98.89 |
| ^3B2u | 3 | 1.1340178 | 30.85819 | 248888.142 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0353147 | 28.17235 | 227225.306 | 97.14 |
| ^1B1g | 2 | 1.0376969 | 28.23717 | 227748.147 | 96.57 |
| ^1B1g | 3 | 1.2733341 | 34.64918 | 279464.533 | 94.35 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0107326 | 27.50343 | 221830.167 | 99.16 |
| ^3B1g | 2 | 1.0347294 | 28.15642 | 227096.843 | 98.94 |
| ^3B1g | 3 | 1.2631260 | 34.37141 | 277224.101 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8515882 | 23.17289 | 186902.013 | 96.97 |
| ^1B1u | 2 | 0.8911333 | 24.24897 | 195581.149 | 96.75 |
| ^1B1u | 3 | 1.0242451 | 27.87113 | 224795.819 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7976096 | 21.70406 | 175055.071 | 99.22 |
| ^3B1u | 2 | 0.8310953 | 22.61525 | 182404.343 | 99.10 |
| ^3B1u | 3 | 0.9108746 | 24.78616 | 199913.872 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7390086 | 20.10945 | 162193.641 | 96.71 |
| ^1B2g | 2 | 0.9176342 | 24.97010 | 201397.424 | 96.18 |
| ^1B2g | 3 | 0.9856961 | 26.82216 | 216335.289 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7200447 | 19.59341 | 158031.547 | 99.02 |
| ^3B2g | 2 | 0.9032454 | 24.57856 | 198239.460 | 98.92 |
| ^3B2g | 3 | 0.9415299 | 25.62033 | 206641.936 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7390086 | 20.10945 | 162193.641 | 96.71 |
| ^1B3g | 2 | 0.9176342 | 24.97010 | 201397.424 | 96.18 |
| ^1B3g | 3 | 0.9856961 | 26.82216 | 216335.289 | 95.37 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7200447 | 19.59341 | 158031.547 | 99.02 |
| ^3B3g | 2 | 0.9032454 | 24.57856 | 198239.460 | 98.92 |
| ^3B3g | 3 | 0.9415299 | 25.62033 | 206641.936 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8515882 | 23.17289 | 186901.994 | 96.97 |
| ^1Au | 2 | 0.8529885 | 23.21100 | 187209.336 | 97.11 |
| ^1Au | 3 | 1.4616081 | 39.77238 | 320785.897 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8310949 | 22.61524 | 182404.252 | 99.10 |
| ^3Au | 2 | 0.8540483 | 23.23984 | 187441.941 | 99.01 |
| ^3Au | 3 | 1.4480282 | 39.40285 | 317805.461 | 98.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0216380104
2 ^1Ag -197.9391064749
3 ^1Ag -197.8708922604
1 ^3Ag -198.0938324143
2 ^3Ag -198.0486005366
3 ^3Ag -197.9239906400
1 ^1B3u -198.4877566043
2 ^1B3u -198.1616372124
3 ^1B3u -197.8900318560
1 ^3B3u -198.5455605393
2 ^3B3u -198.1930853473
3 ^3B3u -197.9253165854
1 ^1B2u -198.4877566043
2 ^1B2u -198.1616372124
3 ^1B2u -197.8900318560
1 ^3B2u -198.5455605393
2 ^3B2u -198.1930853473
3 ^3B2u -197.9253165854
1 ^1B1g -198.0240197277
2 ^1B1g -198.0216374875
3 ^1B1g -197.7860002922
1 ^3B1g -198.0486017881
2 ^3B1g -198.0246050478
3 ^3B1g -197.7962084537
1 ^1B1u -198.2077461700
2 ^1B1u -198.1682011189
3 ^1B1u -198.0350892862
1 ^3B1u -198.2617248119
2 ^3B1u -198.2282390650
3 ^3B1u -198.1484597765
1 ^1B2g -198.3203257979
2 ^1B2g -198.1417002201
3 ^1B2g -198.0736382986
1 ^3B2g -198.3392896958
2 ^3B2g -198.1560889621
3 ^3B2g -198.1178044651
1 ^1B3g -198.3203257979
2 ^1B3g -198.1417002201
3 ^1B3g -198.0736382986
1 ^3B3g -198.3392896958
2 ^3B3g -198.1560889621
3 ^3B3g -198.1178044651
1 ^1Au -198.2077462583
2 ^1Au -198.2063459066
3 ^1Au -197.5977263032
1 ^3Au -198.2282394799
2 ^3Au -198.2052860799
3 ^3Au -197.6113061706
Total SCF energy: -198.5351673095
Total RSTAR energy: -199.0593344097
Total CC3 energy: -199.0707481429
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0377829 | 28.23951 | 227767.019 | 95.54 |
| ^1Ag | 2 | 1.1155113 | 30.35461 | 244826.428 | 88.57 |
| ^1Ag | 3 | 1.1638702 | 31.67052 | 255439.974 | 2.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9680293 | 26.34142 | 212457.874 | 99.24 |
| ^3Ag | 2 | 1.0125883 | 27.55393 | 222237.436 | 99.00 |
| ^3Ag | 3 | 1.1359140 | 30.90979 | 249304.306 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5722519 | 15.57177 | 125594.765 | 96.78 |
| ^1B3u | 2 | 0.8969954 | 24.40849 | 196867.724 | 95.54 |
| ^1B3u | 3 | 1.1686975 | 31.80188 | 256499.444 | 93.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5146033 | 14.00307 | 112942.379 | 99.00 |
| ^3B3u | 2 | 0.8659947 | 23.56491 | 190063.855 | 98.60 |
| ^3B3u | 3 | 1.1337169 | 30.85001 | 248822.101 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5722519 | 15.57177 | 125594.765 | 96.78 |
| ^1B2u | 2 | 0.8969954 | 24.40849 | 196867.724 | 95.54 |
| ^1B2u | 3 | 1.1686975 | 31.80188 | 256499.444 | 93.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5146033 | 14.00307 | 112942.379 | 99.00 |
| ^3B2u | 2 | 0.8659947 | 23.56491 | 190063.855 | 98.60 |
| ^3B2u | 3 | 1.1337169 | 30.85001 | 248822.101 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0369280 | 28.21625 | 227579.384 | 96.60 |
| ^1B1g | 2 | 1.0377828 | 28.23951 | 227767.005 | 94.63 |
| ^1B1g | 3 | 1.1638656 | 31.67039 | 255438.962 | 2.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0125896 | 27.55397 | 222237.730 | 99.00 |
| ^3B1g | 2 | 1.0344200 | 28.14800 | 227028.943 | 97.97 |
| ^3B1g | 3 | 1.1224350 | 30.54301 | 246346.001 | 13.31 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8530300 | 23.21213 | 187218.433 | 96.37 |
| ^1B1u | 2 | 0.8930649 | 24.30153 | 196005.090 | 96.07 |
| ^1B1u | 3 | 1.0233620 | 27.84710 | 224601.992 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7999918 | 21.76888 | 175577.905 | 99.07 |
| ^3B1u | 2 | 0.8328704 | 22.66356 | 182793.925 | 98.91 |
| ^3B1u | 3 | 0.9112848 | 24.79732 | 200003.897 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7401207 | 20.13971 | 162437.715 | 96.03 |
| ^1B2g | 2 | 0.9184887 | 24.99335 | 201584.967 | 95.19 |
| ^1B2g | 3 | 0.9844486 | 26.78821 | 216061.485 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7217391 | 19.63952 | 158403.422 | 98.81 |
| ^3B2g | 2 | 0.9046503 | 24.61679 | 198547.798 | 98.63 |
| ^3B2g | 3 | 0.9408959 | 25.60308 | 206502.772 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7401207 | 20.13971 | 162437.715 | 96.03 |
| ^1B3g | 2 | 0.9184887 | 24.99335 | 201584.967 | 95.19 |
| ^1B3g | 3 | 0.9844486 | 26.78821 | 216061.485 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7217391 | 19.63952 | 158403.422 | 98.81 |
| ^3B3g | 2 | 0.9046503 | 24.61679 | 198547.798 | 98.63 |
| ^3B3g | 3 | 0.9408959 | 25.60308 | 206502.772 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8530263 | 23.21203 | 187217.641 | 96.37 |
| ^1Au | 2 | 0.8544849 | 23.25172 | 187537.757 | 96.54 |
| ^1Au | 3 | 1.3307312 | 36.21104 | 292061.740 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8328729 | 22.66362 | 182794.466 | 98.91 |
| ^3Au | 2 | 0.8556202 | 23.28261 | 187786.925 | 98.79 |
| ^3Au | 3 | 1.2689079 | 34.52874 | 278493.086 | 0.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0329652368
2 ^1Ag -197.9552368479
3 ^1Ag -197.9068779755
1 ^3Ag -198.1027188345
2 ^3Ag -198.0581598674
3 ^3Ag -197.9348341325
1 ^1B3u -198.4984962843
2 ^1B3u -198.1737527838
3 ^1B3u -197.9020506750
1 ^3B3u -198.5561447973
2 ^3B3u -198.2047534906
3 ^3B3u -197.9370312235
1 ^1B2u -198.4984962843
2 ^1B2u -198.1737527838
3 ^1B2u -197.9020506750
1 ^3B2u -198.5561447973
2 ^3B2u -198.2047534906
3 ^3B2u -197.9370312235
1 ^1B1g -198.0338201616
2 ^1B1g -198.0329652991
3 ^1B1g -197.9068825851
1 ^3B1g -198.0581585286
2 ^3B1g -198.0363281567
3 ^3B1g -197.9483131619
1 ^1B1u -198.2177181894
2 ^1B1u -198.1776832342
3 ^1B1u -198.0473861603
1 ^3B1u -198.2707563384
2 ^3B1u -198.2378777309
3 ^3B1u -198.1594633265
1 ^1B2g -198.3306274505
2 ^1B2g -198.1522594420
3 ^1B2g -198.0862995710
1 ^3B2g -198.3490090399
2 ^3B2g -198.1660978028
3 ^3B2g -198.1298522753
1 ^1B3g -198.3306274505
2 ^1B3g -198.1522594420
3 ^1B3g -198.0862995710
1 ^3B3g -198.3490090399
2 ^3B3g -198.1660978028
3 ^3B3g -198.1298522753
1 ^1Au -198.2177217971
2 ^1Au -198.2162632405
3 ^1Au -197.7400169282
1 ^3Au -198.2378752664
2 ^3Au -198.2151279491
3 ^3Au -197.8018402657
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 19263.144 3800.885
Date and time (Linux) : Wed Oct 9 11:11:19 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 21 minutes 4 seconds
Total wall time used in DALTON: 1 hour 3 minutes 21 seconds
Date and time (Linux) : Wed Oct 9 11:11:19 2019
Host name : nazare020.cluster
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