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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:42:51 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.404829 -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 11:42:51 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.112406918 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 : 0.164 0.032
.-----------------------------------.
| --- 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 11:42:51 2019
Host name : nazare086.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 : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:42:51 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3812
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3801
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.0186720154925410
Iter. 1: Coupled cluster CC2 energy : -199.0186432813351871
Iter. 2: Coupled cluster CC2 energy : -199.0210145592886590
Iter. 3: Coupled cluster CC2 energy : -199.0211795937916577
Iter. 4: Coupled cluster CC2 energy : -199.0211473575664058
Iter. 5: Coupled cluster CC2 energy : -199.0211493678208683
Iter. 6: Coupled cluster CC2 energy : -199.0211500906079891
Iter. 7: Coupled cluster CC2 energy : -199.0211501107369543
Iter. 8: Coupled cluster CC2 energy : -199.0211501006491233
Iter. 9: Coupled cluster CC2 energy : -199.0211501013722568
CC2 energy converged to within 0.10D-07 is -199.021150101372
Final 2-norm of the CC vector function: 1.17057232D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5351673095
Total MP2 energy: -199.0186720155
Total CC2 energy: -199.0211501014
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0370820940 28.2204393166
2 1.1155356901 30.3552702631
3 1.1859766785 32.2720670621
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.984068007392580
@@ 1 2 -197.905614411277838
@@ 1 3 -197.835173422896730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4966 %
Double Excitation Contribution : 2.5034 %
||T1||/||T2|| : 6.2406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.691963 |
| 7 7 | 1 1 | 62 | | -0.691963 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.032814 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.032814 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.037310 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.037310 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.033920 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | 0.033920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5997 %
Double Excitation Contribution : 3.4003 %
||T1||/||T2|| : 5.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.276481 |
| 6 6 | 1 1 | 55 | | 0.635079 |
| 7 7 | 1 1 | 62 | | 0.635079 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.058557 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | -0.038956 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.038956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0104 %
Double Excitation Contribution : 2.9896 %
||T1||/||T2|| : 5.6964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.919821 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.043548 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.043548 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.045931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034581
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9654319904 26.2707408180
2 1.0093050881 27.4645885373
3 1.1346964660 30.8766614990
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.055718111021889
@@ 1 2 -198.011845013275888
@@ 1 3 -197.886453635335357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3322 %
Double Excitation Contribution (+/-): 0.3106 % / 0.3573 %
||T1||/||T2|| : 12.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.652695 |
| 7 7 | 1 1 | 62 | | 0.652695 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.024043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1394 %
Double Excitation Contribution (+/-): 0.2671 % / 0.5936 %
||T1||/||T2|| : 10.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.688325 |
| 7 7 | 1 1 | 62 | | 0.688325 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.029506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0030 %
Double Excitation Contribution (+/-): 0.3323 % / 0.6647 %
||T1||/||T2|| : 9.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.956103 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021831 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021831 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.028713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019970
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5691940076 15.4885568304
2 0.8960976009 24.3840561069
3 1.1659528479 31.7271909147
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.451956093787942
@@ 2 2 -198.125052500503386
@@ 2 3 -197.855197253481549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4378 %
Double Excitation Contribution : 2.5622 %
||T1||/||T2|| : 6.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.932991 |
| 5 6 | 2 1 | 39 | | -0.305809 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8634 %
Double Excitation Contribution : 3.1366 %
||T1||/||T2|| : 5.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.292601 |
| 5 6 | 2 1 | 39 | | 0.929135 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037202 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.053936 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046612 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.043908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6965 %
Double Excitation Contribution : 4.3035 %
||T1||/||T2|| : 4.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.969529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053021 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.048955 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.042148 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.057253 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073542 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.047378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041490
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5133166049 13.9680553561
2 0.8655635586 23.5531825518
3 1.1322280123 30.8094914567
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.507833496515303
@@ 2 2 -198.155586542749205
@@ 2 3 -197.888922089046190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1716 %
Double Excitation Contribution (+/-): 0.2596 % / 0.5688 %
||T1||/||T2|| : 10.9416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.915438 |
| 5 6 | 2 1 | 39 | | -0.372528 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9403 %
Double Excitation Contribution (+/-): 0.3334 % / 0.7263 %
||T1||/||T2|| : 9.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.357580 |
| 5 6 | 2 1 | 39 | | 0.911693 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023262 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.021097 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5853 %
Double Excitation Contribution (+/-): 0.4672 % / 0.9475 %
||T1||/||T2|| : 8.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.956861 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.033209 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.026855 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023788
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5691940076 15.4885568304
2 0.8960976009 24.3840561069
3 1.1659528479 31.7271909147
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.451956093787942
@@ 3 2 -198.125052500503415
@@ 3 3 -197.855197253481549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4378 %
Double Excitation Contribution : 2.5622 %
||T1||/||T2|| : 6.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.932991 |
| 5 7 | 2 1 | 42 | | -0.305809 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.032014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8634 %
Double Excitation Contribution : 3.1366 %
||T1||/||T2|| : 5.5571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.292601 |
| 5 7 | 2 1 | 42 | | 0.929135 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046612 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.053936 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037202 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.043908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196838
Printed all double excitations greater than 0.035421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6965 %
Double Excitation Contribution : 4.3035 %
||T1||/||T2|| : 4.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053021 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.042148 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.048955 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.047378 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.057253 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041490
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5133166049 13.9680553561
2 0.8655635586 23.5531825518
3 1.1322280123 30.8094914567
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.507833496515303
@@ 3 2 -198.155586542749205
@@ 3 3 -197.888922089046190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1716 %
Double Excitation Contribution (+/-): 0.2596 % / 0.5688 %
||T1||/||T2|| : 10.9416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.915438 |
| 5 7 | 2 1 | 42 | | -0.372528 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9403 %
Double Excitation Contribution (+/-): 0.3334 % / 0.7263 %
||T1||/||T2|| : 9.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.357580 |
| 5 7 | 2 1 | 42 | | 0.911693 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023879 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023262 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.021097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5853 %
Double Excitation Contribution (+/-): 0.4672 % / 0.9475 %
||T1||/||T2|| : 8.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.956861 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.033209 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.026855 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023788
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0333558808 28.1190438981
2 1.0370822759 28.2204442661
3 1.2708700254 34.5821325433
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.987794220570123
@@ 4 2 -197.984067825500887
@@ 4 3 -197.750280075927378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3281 %
Double Excitation Contribution : 2.6719 %
||T1||/||T2|| : 6.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.689446 |
| 7 6 | 1 1 | 24 | | 0.689448 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.033516 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.033516 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.033516 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.033516 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.033452 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | 0.033451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1380 %
Double Excitation Contribution : 2.8620 %
||T1||/||T2|| : 5.8258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.690685 |
| 7 6 | 1 1 | 24 | | 0.690695 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038994 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.035486 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035485 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038993 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.033858 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | -0.033858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7232 %
Double Excitation Contribution : 4.2768 %
||T1||/||T2|| : 4.7310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.687067 |
| 3 2 | 1 1 | 7 | | 0.687044 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.053703 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.044626 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.053704 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.044627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195677
Printed all double excitations greater than 0.041361
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0093047674 27.4645798097
2 1.0344217821 28.1480485470
3 1.2581190989 34.2351621812
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.011845334006267
@@ 4 2 -197.986728319304007
@@ 4 3 -197.763031002504107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1394 %
Double Excitation Contribution (+/-): 0.2671 % / 0.5936 %
||T1||/||T2|| : 10.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.688322 |
| 7 6 | 1 1 | 24 | | 0.688328 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005404 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004696 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005133 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006909 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004948 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005404 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006909 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004948 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005133 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004465 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004405 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005475 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004696 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005475 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004465 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004405 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003928 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004324 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007069 |
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004318 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006041 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006041 |
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004318 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007068 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008329 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004355 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011965 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012043 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005105 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004126 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008507 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003920 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | -0.003857 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004816 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005564 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008131 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007518 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009361 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.015618 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013288 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013889 |
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004221 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005006 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004355 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013288 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008329 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004126 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008507 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003920 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | -0.003857 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004816 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005006 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005563 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008130 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007518 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009361 |
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004220 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013889 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.015617 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011965 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012043 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005105 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006428 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006428 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004882 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007448 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | 0.004163 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006024 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004403 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007317 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004882 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007447 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004163 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006023 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004403 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008078 |
| 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | -0.003747 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007317 |
| 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | -0.003747 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.007849 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.006874 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015461 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016115 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004078 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011293 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008651 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004785 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.007849 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.006874 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.015461 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016115 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004078 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009261 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007266 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004254 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008078 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009261 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007266 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004254 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011293 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008650 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004785 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.004909 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004009 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.004908 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.004009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.003711
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 : 99.0198 %
Double Excitation Contribution (+/-): 0.2965 % / 0.6837 %
||T1||/||T2|| : 10.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.695684 |
| 7 6 | 1 1 | 24 | | -0.695679 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005509 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.004252 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.006138 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005078 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.007219 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005078 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | 0.005509 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | -0.007219 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.005078 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | 0.005078 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | -0.004540 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | -0.004582 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004493 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | 0.004493 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004252 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.006138 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.004493 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004582 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004493 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.005605 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.005605 |
| 8 5 6 6 | 3 5 1 1 | 40 42 | (-) 2254 | 0.004829 |
| 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | 0.004023 |
| 8 5 6 6 | 2 6 1 1 | 39 43 | (-) 2307 | 0.004829 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.007523 |
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | -0.004723 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.007590 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.007590 |
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004723 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007523 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.008761 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | -0.004443 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012750 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | -0.012507 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | 0.005268 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | 0.004216 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | -0.008702 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | 0.004015 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.004913 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | 0.005706 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | -0.008336 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007705 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009590 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018687 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | -0.014017 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.015154 |
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | 0.004611 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | 0.005563 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004443 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014017 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008761 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004216 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008702 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004016 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004913 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005563 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005706 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008335 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007705 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009591 |
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004611 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015154 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018686 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012750 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012507 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005268 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | -0.006706 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006706 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | 0.005117 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | -0.007769 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | -0.004374 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | 0.006301 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.004574 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | -0.007614 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.005117 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007769 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004374 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006301 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004574 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.010081 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007614 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.008335 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.007377 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | 0.016252 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | -0.016902 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | -0.004217 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | -0.012112 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.009091 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | -0.004973 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008335 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007377 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.016252 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016902 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004217 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009842 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007478 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004051 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | -0.010081 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | -0.009841 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.007478 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | -0.004051 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012113 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.009091 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004973 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.005720 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.005524 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.004736 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005720 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.005524 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.003960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4372 %
Double Excitation Contribution (+/-): 0.5189 % / 1.0438 %
||T1||/||T2|| : 7.9366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688320 |
| 3 2 | 1 1 | 7 | | 0.688474 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.026058 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.026050 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.027455 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.027448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025002
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8495968723 23.1187069164
2 0.8849577852 24.0809263027
3 1.0221179175 27.8132433608
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.171553229047390
@@ 5 2 -198.136192316172128
@@ 5 3 -197.999032183879223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2124 %
Double Excitation Contribution : 2.7876 %
||T1||/||T2|| : 5.9053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.695568 |
| 3 7 | 1 1 | 63 | | 0.695568 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | 0.034899 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.034899 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.054134 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8736 %
Double Excitation Contribution : 3.1264 %
||T1||/||T2|| : 5.5665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.659256 |
| 3 7 | 1 1 | 63 | | 0.659256 |
| 5 1 | 1 2 | 15 | | 0.247293 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.039438 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.039438 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052962 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042681 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042681 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9497 %
Double Excitation Contribution : 3.0503 %
||T1||/||T2|| : 5.6377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.929608 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.041807 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.070254 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.037393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034930
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7969649253 21.6865187842
2 0.8291930867 22.5634916654
3 0.9144847740 24.8843965406
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.224185176073121
@@ 5 2 -198.191957014709459
@@ 5 3 -198.106665327329921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1997 %
Double Excitation Contribution (+/-): 0.3097 % / 0.4906 %
||T1||/||T2|| : 11.1333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693269 |
| 3 7 | 1 1 | 63 | | 0.693269 |
+-----------------------------------------------------------------------------+
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.018335 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.018335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.2982 % / 0.6248 %
||T1||/||T2|| : 10.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.700497 |
| 3 7 | 1 1 | 63 | | -0.700497 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021578 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2668 %
Double Excitation Contribution (+/-): 0.2400 % / 0.4932 %
||T1||/||T2|| : 11.6357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.906664 |
| 5 1 | 2 2 | 16 | | -0.393423 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.017256 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.017160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017125
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7358342870 20.0230694985
2 0.9173827515 24.9632545195
3 0.9866868942 26.8491161735
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.285315814369000
@@ 6 2 -198.103767349839814
@@ 6 3 -198.034463207153721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9626 %
Double Excitation Contribution : 3.0374 %
||T1||/||T2|| : 5.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.975423 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048743 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045619 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043258 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037573 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.052254 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.042516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7886 %
Double Excitation Contribution : 3.2114 %
||T1||/||T2|| : 5.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.943954 |
| 5 2 | 1 1 | 15 | | -0.250601 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046110 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.036791 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.054455 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.045555 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4182 %
Double Excitation Contribution : 3.5818 %
||T1||/||T2|| : 5.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.231195 |
| 5 2 | 1 1 | 15 | | 0.889115 |
| 5 2 | 2 1 | 16 | | -0.330282 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.068677 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.039035 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.040393 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.041482 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.049076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037851
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7169459295 19.5090911462
2 0.9039924695 24.5988864110
3 0.9412834826 25.6136264958
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.304204171842883
@@ 6 2 -198.117157631852109
@@ 6 3 -198.079866618760917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9982 %
Double Excitation Contribution (+/-): 0.3339 % / 0.6679 %
||T1||/||T2|| : 9.9409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.986733 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024131 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023223 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021248 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023719 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9977 %
Double Excitation Contribution (+/-): 0.2846 % / 0.7177 %
||T1||/||T2|| : 9.9383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.861619 |
| 5 2 | 1 1 | 15 | | -0.479754 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.021077 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.022933 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.020487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8314 %
Double Excitation Contribution (+/-): 0.3843 % / 0.7843 %
||T1||/||T2|| : 9.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.472909 |
| 5 2 | 1 1 | 15 | | 0.771800 |
| 5 2 | 2 1 | 16 | | -0.387998 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030994 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021620
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7358342870 20.0230694985
2 0.9173827515 24.9632545195
3 0.9866868942 26.8491161735
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.285315814369000
@@ 7 2 -198.103767349839814
@@ 7 3 -198.034463207153721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9626 %
Double Excitation Contribution : 3.0374 %
||T1||/||T2|| : 5.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.975423 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048743 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045619 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037573 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043258 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.042516 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.052254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7886 %
Double Excitation Contribution : 3.2114 %
||T1||/||T2|| : 5.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.943954 |
| 5 3 | 1 1 | 18 | | -0.250601 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046110 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.036791 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040916 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.045555 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.054455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4182 %
Double Excitation Contribution : 3.5818 %
||T1||/||T2|| : 5.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.231195 |
| 5 3 | 1 1 | 18 | | 0.889115 |
| 5 3 | 2 1 | 19 | | -0.330282 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.068677 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.040393 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.039035 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.049076 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.041482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037851
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7169459295 19.5090911462
2 0.9039924695 24.5988864110
3 0.9412834826 25.6136264958
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.304204171842883
@@ 7 2 -198.117157631852109
@@ 7 3 -198.079866618760917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9982 %
Double Excitation Contribution (+/-): 0.3339 % / 0.6679 %
||T1||/||T2|| : 9.9409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.986733 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024131 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023223 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021248 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021270 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9977 %
Double Excitation Contribution (+/-): 0.2846 % / 0.7177 %
||T1||/||T2|| : 9.9383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.861619 |
| 5 3 | 1 1 | 18 | | -0.479754 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.021077 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.020487 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.022933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8314 %
Double Excitation Contribution (+/-): 0.3843 % / 0.7843 %
||T1||/||T2|| : 9.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.472909 |
| 5 3 | 1 1 | 18 | | 0.771800 |
| 5 3 | 2 1 | 19 | | -0.387998 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030994 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021620
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8495967010 23.1187022541
2 0.8509640716 23.1559103019
3 1.4582683393 39.6815000620
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.171553400385932
@@ 8 2 -198.170186029745963
@@ 8 3 -197.562881762070958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2124 %
Double Excitation Contribution : 2.7876 %
||T1||/||T2|| : 5.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695601 |
| 3 6 | 1 1 | 24 | | 0.695536 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.034899 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3116 %
Double Excitation Contribution : 2.6884 %
||T1||/||T2|| : 6.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695706 |
| 3 6 | 1 1 | 24 | | -0.695605 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | 0.034832 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.034837 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.032962 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.032967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6829 %
Double Excitation Contribution : 4.3171 %
||T1||/||T2|| : 4.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.690479 |
| 7 2 | 1 1 | 7 | | 0.690528 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.052965 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.052962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041555
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8291938913 22.5635135602
2 0.8522700169 23.1914468798
3 1.4452135647 39.3262615736
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.191956210092115
@@ 8 2 -198.168880084497118
@@ 8 3 -197.575936536706052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.2982 % / 0.6248 %
||T1||/||T2|| : 10.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.700495 |
| 3 6 | 1 1 | 24 | | 0.700500 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007916 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007916 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004658 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004658 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006444 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006444 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017220 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017220 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006332 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005955 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006333 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005956 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.007644 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.007644 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004273 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.004576 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.005294 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004273 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004577 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005294 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009231 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007546 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006058 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007546 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009232 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007715 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007716 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010484 |
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | 0.003938 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008398 |
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | 0.003938 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014667 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005009 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009169 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007513 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007845 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008398 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004537 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004537 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010484 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003937 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004554 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005081 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005081 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003937 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004554 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007513 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007845 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007687 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009169 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005255 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.008589 |
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004511 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016582 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005481 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005153 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007356 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005087 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005424 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005002 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005380 |
| 1 7 6 5 | 5 2 1 1 | 43 32 | (+) 4270 | 0.003898 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004609 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004849 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004237 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004949 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007275 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004784 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.003951 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005255 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008589 |
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004511 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016582 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005481 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007356 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005087 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005154 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005002 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005380 |
| 4 6 6 5 | 2 2 1 1 | 40 32 | (+) 7183 | 0.003898 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004609 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005424 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004237 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004949 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003951 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004849 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004784 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006058 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007687 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004695 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011802 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006645 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004689 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004880 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008360 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006983 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007518 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016080 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012472 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014667 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014125 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005009 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006093 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004695 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012472 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006645 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004689 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004880 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008360 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006983 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007518 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006093 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014125 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016080 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.003843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9976 %
Double Excitation Contribution (+/-): 0.3216 % / 0.6807 %
||T1||/||T2|| : 9.9380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.701687 |
| 3 6 | 1 1 | 24 | | -0.701686 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008057 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008057 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004730 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004730 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006563 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006563 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017582 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017581 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006821 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006469 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006821 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006469 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.007872 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.007872 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004332 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.004847 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.005574 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004332 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004847 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005574 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009489 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007728 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.006355 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.007728 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009489 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007854 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007854 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.012632 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009841 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015546 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005673 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009365 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.008050 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.008111 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.004005 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009841 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004996 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.004006 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004491 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004996 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012632 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | 0.004604 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | 0.004146 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005185 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005185 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004604 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004146 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.008050 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.008111 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007859 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009365 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005352 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.008805 |
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004595 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016944 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005547 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005152 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007494 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005152 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004658 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005080 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005455 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004658 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.004901 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.004411 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004901 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.004789 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.006606 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.005181 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005352 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008805 |
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004595 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016944 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.005547 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.007494 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005152 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005152 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.005080 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005455 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004658 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004658 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004411 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004901 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004901 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005181 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006355 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007859 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.004744 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011985 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006731 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004738 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004959 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.008486 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.007082 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007626 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.016511 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004491 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.014776 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015547 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.014661 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005673 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.006168 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004743 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.014777 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006731 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004738 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004959 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008487 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.007082 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007626 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006168 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014661 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016511 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.004005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4407 %
Double Excitation Contribution (+/-): 0.5088 % / 1.0504 %
||T1||/||T2|| : 7.9456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.699191 |
| 7 2 | 1 1 | 7 | | 0.699143 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.025304 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.026801 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.025305 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.026802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024974
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.0211501013722568
Iter. 1: Coupled cluster CCSD energy : -199.0202612322964058
Iter. 2: Coupled cluster CCSD energy : -199.0251476203640948
Iter. 3: Coupled cluster CCSD energy : -199.0253791035721633
Iter. 4: Coupled cluster CCSD energy : -199.0254051880563964
Iter. 5: Coupled cluster CCSD energy : -199.0254162416052282
Iter. 6: Coupled cluster CCSD energy : -199.0254140865241936
Iter. 7: Coupled cluster CCSD energy : -199.0254136735524924
Iter. 8: Coupled cluster CCSD energy : -199.0254135637997308
Iter. 9: Coupled cluster CCSD energy : -199.0254135419735064
Iter. 10: Coupled cluster CCSD energy : -199.0254135390951831
CCSD energy converged to within 0.10D-07 is -199.025413539095
Final 2-norm of the CC vector function: 1.65390022D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5351673095
Total RSTAR energy: -199.0211501014
Total CCSD energy: -199.0254135391
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0373071197 28.2265625784
2 1.1198834196 30.4735780021
3 1.1879939917 32.3269609462
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.988106419376891
@@ 1 2 -197.905530119457922
@@ 1 3 -197.837419547434052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0231 %
Double Excitation Contribution : 2.9769 %
||T1||/||T2|| : 5.7089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.687601 |
| 7 7 | 1 1 | 62 | | -0.687601 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.037719 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.037719 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.041752 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.041752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7981 %
Double Excitation Contribution : 4.2019 %
||T1||/||T2|| : 4.7748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.328586 |
| 6 6 | 1 1 | 55 | | 0.618843 |
| 7 7 | 1 1 | 62 | | 0.618843 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.053404 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048606 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.040997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7315 %
Double Excitation Contribution : 3.2685 %
||T1||/||T2|| : 5.4401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.899109 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.041344 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.041344 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.049976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036158
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9651875995 26.2640906060
2 1.0104300803 27.4952011333
3 1.1348043393 30.8795968798
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.060225939547621
@@ 1 2 -198.014983458761520
@@ 1 3 -197.890609199797126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3518 %
Double Excitation Contribution (+/-): 0.2987 % / 0.3495 %
||T1||/||T2|| : 12.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.205561 |
| 3 3 | 1 1 | 34 | | 0.205561 |
| 6 6 | 1 1 | 55 | | 0.647888 |
| 7 7 | 1 1 | 62 | | 0.647888 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.2092 % / 0.6293 %
||T1||/||T2|| : 10.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.684720 |
| 7 7 | 1 1 | 62 | | 0.684720 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0014 %
Double Excitation Contribution (+/-): 0.2648 % / 0.7338 %
||T1||/||T2|| : 9.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.954616 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.021556 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.021556 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.030425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019986
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5711348504 15.5413698499
2 0.8976188760 24.4254521079
3 1.1686333319 31.8001305957
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.454278688697570
@@ 2 2 -198.127794663132192
@@ 2 3 -197.856780207166736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2030 %
Double Excitation Contribution : 2.7970 %
||T1||/||T2|| : 5.8951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.927817 |
| 5 6 | 2 1 | 39 | | -0.316320 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.036994 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4238 %
Double Excitation Contribution : 3.5762 %
||T1||/||T2|| : 5.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.305207 |
| 5 6 | 2 1 | 39 | | 0.921304 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041655 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.062661 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.048328 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1715 %
Double Excitation Contribution : 4.8285 %
||T1||/||T2|| : 4.4396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.964463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053172 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.052544 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.058547 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.050964 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.083270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195112
Printed all double excitations greater than 0.043948
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5132741107 13.9668990311
2 0.8661902505 23.5702357060
3 1.1332825802 30.8381877084
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.512139428402151
@@ 2 2 -198.159223288568114
@@ 2 3 -197.892130958889197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1358 %
Double Excitation Contribution (+/-): 0.2155 % / 0.6487 %
||T1||/||T2|| : 10.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.909614 |
| 5 6 | 2 1 | 39 | | -0.384862 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.019042 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023630 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.020345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8883 %
Double Excitation Contribution (+/-): 0.2727 % / 0.8389 %
||T1||/||T2|| : 9.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.372624 |
| 5 6 | 2 1 | 39 | | 0.902912 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.021165 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022059 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4940 %
Double Excitation Contribution (+/-): 0.3988 % / 1.1071 %
||T1||/||T2|| : 8.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.950196 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.025466 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.030936 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.032912 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.024998 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024544
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5711348504 15.5413698499
2 0.8976188760 24.4254521079
3 1.1686333319 31.8001305957
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.454278688697599
@@ 3 2 -198.127794663132192
@@ 3 3 -197.856780207166736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2030 %
Double Excitation Contribution : 2.7970 %
||T1||/||T2|| : 5.8951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.927817 |
| 5 7 | 2 1 | 42 | | -0.316320 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.036994 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4238 %
Double Excitation Contribution : 3.5762 %
||T1||/||T2|| : 5.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.305207 |
| 5 7 | 2 1 | 42 | | 0.921304 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041655 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.048328 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.062661 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1715 %
Double Excitation Contribution : 4.8285 %
||T1||/||T2|| : 4.4396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.964463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053172 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.052544 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.058547 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.050964 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.083270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195112
Printed all double excitations greater than 0.043948
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5132741107 13.9668990311
2 0.8661902505 23.5702357060
3 1.1332825802 30.8381877084
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.512139428402151
@@ 3 2 -198.159223288568114
@@ 3 3 -197.892130958889197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1358 %
Double Excitation Contribution (+/-): 0.2155 % / 0.6487 %
||T1||/||T2|| : 10.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.909614 |
| 5 7 | 2 1 | 42 | | -0.384862 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.019042 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023630 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.020345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8883 %
Double Excitation Contribution (+/-): 0.2727 % / 0.8389 %
||T1||/||T2|| : 9.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.372624 |
| 5 7 | 2 1 | 42 | | 0.902912 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025858 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022059 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.021165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4940 %
Double Excitation Contribution (+/-): 0.3988 % / 1.1071 %
||T1||/||T2|| : 8.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.950196 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.025466 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.030936 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.032912 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.024998 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024544
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0349566644 28.1626034359
2 1.0373072490 28.2265660965
3 1.2729427199 34.6385334273
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.990456874686060
@@ 4 2 -197.988106290087671
@@ 4 3 -197.752470819236976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1362 %
Double Excitation Contribution : 2.8638 %
||T1||/||T2|| : 5.8240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.685717 |
| 7 6 | 1 1 | 24 | | 0.685717 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036714 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.036714 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.036714 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.036714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5506 %
Double Excitation Contribution : 3.4494 %
||T1||/||T2|| : 5.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.685923 |
| 7 6 | 1 1 | 24 | | 0.685923 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043941 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039356 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039356 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196520
Printed all double excitations greater than 0.037145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2246 %
Double Excitation Contribution : 5.7754 %
||T1||/||T2|| : 4.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.679631 |
| 3 2 | 1 1 | 7 | | 0.679625 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.066510 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.058831 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.051657 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.058832 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.051658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048064
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0104284893 27.4951578392
2 1.0343794053 28.1468954162
3 1.2627889572 34.3622354896
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.014985049788237
@@ 4 2 -197.991034133804561
@@ 4 3 -197.762624581926815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.2092 % / 0.6294 %
||T1||/||T2|| : 10.8745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.684720 |
| 7 6 | 1 1 | 24 | | 0.684719 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005780 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.003745 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004151 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005410 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005226 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004981 |
| 8 1 6 2 | 3 6 1 1 | 40 20 | (-) 1066 | -0.003673 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005780 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005226 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004981 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005410 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005283 |
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.004527 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004518 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006031 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.003745 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004151 |
| 4 5 2 6 | 3 6 1 1 | 17 43 | (-) 2285 | -0.003673 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006031 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005283 |
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.004527 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004518 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003914 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004222 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.003985 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.003985 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005903 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005903 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007586 |
| 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003739 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004773 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010013 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012134 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004187 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004019 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010158 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005534 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003860 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005361 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009355 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006603 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009181 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017023 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014210 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.013845 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004081 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004773 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014210 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007586 |
| 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003739 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004019 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010158 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005534 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003860 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004081 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005361 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009355 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006603 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009181 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.013845 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017023 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010013 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012134 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004187 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.003859 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.003725 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.003859 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004411 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004411 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.006726 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.005778 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004192 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006496 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.006726 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.005778 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004192 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006838 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006496 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.007662 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007051 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013623 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015663 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004159 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010817 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007943 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004792 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.007662 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007051 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013624 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015663 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004159 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007720 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006236 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.003728 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006838 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007720 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006236 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.003728 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010817 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007943 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004792 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006001 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.003663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9332 %
Double Excitation Contribution (+/-): 0.2276 % / 0.8392 %
||T1||/||T2|| : 9.6301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.692296 |
| 7 6 | 1 1 | 24 | | -0.692296 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020780 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4100 %
Double Excitation Contribution (+/-): 0.4415 % / 1.1485 %
||T1||/||T2|| : 7.8673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.684304 |
| 3 2 | 1 1 | 7 | | 0.684348 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.031366 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.031366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025219
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8512244200 23.1629947414
2 0.8907764767 24.2392609533
3 1.0238951468 27.8616042309
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.174189119100589
@@ 5 2 -198.134637062373145
@@ 5 3 -198.001518392273510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9592 %
Double Excitation Contribution : 3.0408 %
||T1||/||T2|| : 5.6467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.694187 |
| 3 7 | 1 1 | 63 | | 0.694187 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.055899 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.039606 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055899 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.039606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7428 %
Double Excitation Contribution : 3.2572 %
||T1||/||T2|| : 5.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.656621 |
| 3 7 | 1 1 | 63 | | 0.656621 |
| 5 1 | 1 2 | 15 | | 0.253354 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036727 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.036727 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052343 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.037041 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.037041 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5361 %
Double Excitation Contribution : 3.4639 %
||T1||/||T2|| : 5.2791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.922021 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.039565 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.038325 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.076144 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.045924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037223
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7973173185 21.6961078922
2 0.8307846457 22.6068001901
3 0.9106867888 24.7810481049
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.228096220548082
@@ 5 2 -198.194628893387005
@@ 5 3 -198.114726750296654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2172 %
Double Excitation Contribution (+/-): 0.2694 % / 0.5134 %
||T1||/||T2|| : 11.2584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.692466 |
| 3 7 | 1 1 | 63 | | 0.692466 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.017946 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.017946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0938 %
Double Excitation Contribution (+/-): 0.2363 % / 0.6700 %
||T1||/||T2|| : 10.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.699964 |
| 3 7 | 1 1 | 63 | | -0.699964 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.020421 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.020421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1998 %
Double Excitation Contribution (+/-): 0.1990 % / 0.6013 %
||T1||/||T2|| : 11.1339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.899614 |
| 5 1 | 2 2 | 16 | | -0.407706 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.019450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017891
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7383263776 20.0908827329
2 0.9171862269 24.9579068129
3 0.9852258189 26.8093582909
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.287087161507912
@@ 6 2 -198.108227312172687
@@ 6 3 -198.040187720224679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7031 %
Double Excitation Contribution : 3.2969 %
||T1||/||T2|| : 5.4158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.973090 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047298 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046718 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044503 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037143 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059458 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.042829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1723 %
Double Excitation Contribution : 3.8277 %
||T1||/||T2|| : 5.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.926524 |
| 5 2 | 1 1 | 15 | | -0.296906 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.043109 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.041988 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059004 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.044488 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3444 %
Double Excitation Contribution : 4.6556 %
||T1||/||T2|| : 4.5254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.290072 |
| 5 2 | 1 1 | 15 | | 0.856374 |
| 5 2 | 2 1 | 16 | | -0.351726 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079942 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.063161 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.043429 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.063231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043154
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7192652034 19.5722017982
2 0.9027492885 24.5650577357
3 0.9411210934 25.6092076605
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.306148335708997
@@ 6 2 -198.122664250557847
@@ 6 3 -198.084292445697344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0155 %
Double Excitation Contribution (+/-): 0.2732 % / 0.7113 %
||T1||/||T2|| : 10.0286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.985748 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.023789 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.020664 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023827 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.025875 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9152 %
Double Excitation Contribution (+/-): 0.2213 % / 0.8634 %
||T1||/||T2|| : 9.5491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.834945 |
| 5 2 | 1 1 | 15 | | -0.518339 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.023789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7113 %
Double Excitation Contribution (+/-): 0.3183 % / 0.9703 %
||T1||/||T2|| : 8.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.536304 |
| 5 2 | 1 1 | 15 | | 0.721659 |
| 5 2 | 2 1 | 16 | | -0.398645 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035603 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.029311 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.025448 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.026746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7383263776 20.0908827329
2 0.9171862269 24.9579068129
3 0.9852258189 26.8093582909
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.287087161507912
@@ 7 2 -198.108227312172687
@@ 7 3 -198.040187720224708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7031 %
Double Excitation Contribution : 3.2969 %
||T1||/||T2|| : 5.4158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.973090 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047298 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046718 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037143 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044503 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.042829 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1723 %
Double Excitation Contribution : 3.8277 %
||T1||/||T2|| : 5.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.926524 |
| 5 3 | 1 1 | 18 | | -0.296906 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.043109 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.041988 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041685 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.044488 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3444 %
Double Excitation Contribution : 4.6556 %
||T1||/||T2|| : 4.5254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.290072 |
| 5 3 | 1 1 | 18 | | 0.856374 |
| 5 3 | 2 1 | 19 | | -0.351726 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079942 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.043429 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.063161 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.063231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043154
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7192652034 19.5722017982
2 0.9027492885 24.5650577357
3 0.9411210934 25.6092076605
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.306148335708997
@@ 7 2 -198.122664250557875
@@ 7 3 -198.084292445697344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0155 %
Double Excitation Contribution (+/-): 0.2732 % / 0.7113 %
||T1||/||T2|| : 10.0286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.985748 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.023789 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.020664 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023827 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022135 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.025875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9152 %
Double Excitation Contribution (+/-): 0.2213 % / 0.8634 %
||T1||/||T2|| : 9.5491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.834945 |
| 5 3 | 1 1 | 18 | | -0.518339 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.023789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7113 %
Double Excitation Contribution (+/-): 0.3183 % / 0.9703 %
||T1||/||T2|| : 8.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.536304 |
| 5 3 | 1 1 | 18 | | 0.721659 |
| 5 3 | 2 1 | 19 | | -0.398645 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035603 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.029311 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.025448 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.026746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8512243128 23.1629918244
2 0.8526336457 23.2013417242
3 1.4612486459 39.7625983293
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.174189226298211
@@ 8 2 -198.172779893367135
@@ 8 3 -197.564164893216855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9591 %
Double Excitation Contribution : 3.0409 %
||T1||/||T2|| : 5.6466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694187 |
| 3 6 | 1 1 | 24 | | 0.694187 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.037493 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.037493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1048 %
Double Excitation Contribution : 2.8952 %
||T1||/||T2|| : 5.7914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694437 |
| 3 6 | 1 1 | 24 | | -0.694437 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.036769 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.036769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0888 %
Double Excitation Contribution : 4.9112 %
||T1||/||T2|| : 4.4002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.687801 |
| 7 2 | 1 1 | 7 | | 0.687843 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.058672 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.058669 |
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.046815 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.046812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195027
Printed all double excitations greater than 0.044322
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8307841304 22.6067861684
2 0.8537189718 23.2308749501
3 1.4476581988 39.3927834517
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.194629408676093
@@ 8 2 -198.171694567255571
@@ 8 3 -197.577755340315150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0937 %
Double Excitation Contribution (+/-): 0.2363 % / 0.6700 %
||T1||/||T2|| : 10.4566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.699964 |
| 3 6 | 1 1 | 24 | | 0.699964 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007514 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007514 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004554 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004554 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006532 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006532 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.016978 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.016978 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005545 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005224 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005545 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005225 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.008052 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.008053 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004337 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.004666 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.005887 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004337 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004666 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.005887 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008035 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.005896 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005896 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008035 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006643 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006643 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009634 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006215 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.012295 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004308 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008495 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006396 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006918 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006215 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004360 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004360 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.009634 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003987 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005085 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005085 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.003987 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006396 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006918 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007039 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008495 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004076 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.008593 |
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.003845 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.014923 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005860 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005360 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005925 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005162 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005958 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.006406 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005328 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.003950 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004738 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005309 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006233 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.003957 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005439 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004612 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007300 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005334 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.003906 |
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003849 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004076 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008593 |
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.003845 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014923 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005860 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005925 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005162 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005360 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.006406 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005328 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.003950 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004738 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005958 |
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003849 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006233 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.003957 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005439 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003906 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005309 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004612 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005334 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007039 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005273 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011556 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007745 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005314 |
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004011 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004493 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009496 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006101 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007048 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018018 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013435 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.012295 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014855 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004308 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005156 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005273 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013435 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007745 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005314 |
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004011 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004493 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009496 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006101 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007048 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005156 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014855 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018018 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.003808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0036 %
Double Excitation Contribution (+/-): 0.2615 % / 0.7349 %
||T1||/||T2|| : 9.9678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.701169 |
| 3 6 | 1 1 | 24 | | -0.701165 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.007533 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007533 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004597 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004597 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006495 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006495 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017098 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017099 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006000 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005783 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006001 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005783 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.008128 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.008129 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004340 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.004844 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.006291 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004340 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.004844 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006291 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008334 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006032 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006032 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008334 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007126 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007126 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.012303 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007514 |
| 1 7 5 6 | 13 7 1 1 | 55 30 | (-) 2056 | -0.004005 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013037 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005016 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008600 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006889 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006906 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.007514 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004932 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004250 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004932 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012302 |
| 7 6 3 7 | 3 4 1 1 | 38 34 | (-) 2315 | 0.004005 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005206 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005206 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006889 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006906 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007152 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008600 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.008703 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.014939 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006075 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005437 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006007 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005437 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004970 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.006785 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005653 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004383 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004970 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005475 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.005661 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005475 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.007040 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.004456 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.009749 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.008732 |
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.004029 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.008703 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014939 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006075 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006007 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005438 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005438 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.006785 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005653 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004383 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004970 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004970 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.005661 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005475 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005475 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004457 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.008731 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007152 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005324 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011528 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.007761 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005402 |
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | 0.004005 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004353 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009687 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006007 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.006980 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.018395 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004250 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.016316 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.013036 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015185 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005016 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005208 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005324 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.016317 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007760 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005402 |
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004005 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004352 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009687 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006006 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.006980 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005209 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015185 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018395 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.003993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2109 %
Double Excitation Contribution (+/-): 0.4169 % / 1.3723 %
||T1||/||T2|| : 7.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.697893 |
| 7 2 | 1 1 | 7 | | 0.697715 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.030014 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.030027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026752
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.0254135390951831
Iter. 1: Coupled cluster CC3 energy : -199.0366535680974209
Iter. 2: Coupled cluster CC3 energy : -199.0364073796689297
Iter. 3: Coupled cluster CC3 energy : -199.0365720912713243
Iter. 4: Coupled cluster CC3 energy : -199.0365894318962887
Iter. 5: Coupled cluster CC3 energy : -199.0365838405034822
Iter. 6: Coupled cluster CC3 energy : -199.0365842941885717
Iter. 7: Coupled cluster CC3 energy : -199.0365842512908898
Iter. 8: Coupled cluster CC3 energy : -199.0365842212711982
Iter. 9: Coupled cluster CC3 energy : -199.0365842208310028
CC3 energy converged to within 0.10D-07 is -199.036584220831
Final 2-norm of the CC vector function: 1.61586709D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5351673095
Total RSTAR energy: -199.0254135391
Total CC3 energy: -199.0365842208
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.187994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0375638571 28.2335487581
2 1.1151661360 30.3452141836
3 1.1625065895 31.6334134546
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.999020363724753
@@ 1 2 -197.921418084868606
@@ 1 3 -197.874077631288912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4199 %
Double Excitation Contribution : 4.5801 %
||T1||/||T2|| : 4.5644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.681824 |
| 7 7 | 1 1 | 62 | | -0.681824 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047435 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047435 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046152 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.066106 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046152 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.066106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0692 %
Double Excitation Contribution : 11.9308 %
||T1||/||T2|| : 2.7169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.300515 |
| 5 5 | 1 1 | 41 | | -0.205252 |
| 6 6 | 1 1 | 55 | | 0.590983 |
| 7 7 | 1 1 | 62 | | 0.590983 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.128182 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.140105 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.128182 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.140105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.187690
Printed all double excitations greater than 0.069082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0237 %
Double Excitation Contribution : 96.9763 %
||T1||/||T2|| : 0.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.058711 |
| 3 3 | 1 1 | 34 | | -0.058711 |
| 6 6 | 1 1 | 55 | | 0.107590 |
| 7 7 | 1 1 | 62 | | -0.107590 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488493 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.452159 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.488493 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.452159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.034778
Printed all double excitations greater than 0.196953
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= 1.162507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037555 28.233318
2 1.115221 30.346717
3 1.163368 31.656856
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= 1.163368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037556 28.233343
2 1.115221 30.346719
3 1.163343 31.656186
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 -197.873240759955564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4396 %
Double Excitation Contribution : 4.5604 %
||T1||/||T2|| : 4.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.681893 |
| 7 7 | 1 1 | 62 | | -0.681893 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047402 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047402 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.045775 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.065767 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.045775 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.065767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2207 %
Double Excitation Contribution : 11.7793 %
||T1||/||T2|| : 2.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.300911 |
| 5 5 | 1 1 | 41 | | -0.204687 |
| 6 6 | 1 1 | 55 | | 0.591574 |
| 7 7 | 1 1 | 62 | | 0.591574 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.126807 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.138882 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.126807 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.138882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.187852
Printed all double excitations greater than 0.068642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9979 %
Double Excitation Contribution : 97.0021 %
||T1||/||T2|| : 0.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.058855 |
| 3 3 | 1 1 | 34 | | -0.058855 |
| 6 6 | 1 1 | 55 | | 0.106908 |
| 7 7 | 1 1 | 62 | | -0.106908 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.488203 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.452534 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.488203 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.452534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.034629
Printed all double excitations greater than 0.196979
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= 1.115221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037535 28.232751
2 1.115320 30.349392
Converged root to diff. -0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.921264552104958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4761 %
Double Excitation Contribution : 4.5239 %
||T1||/||T2|| : 4.5940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.682028 |
| 7 7 | 1 1 | 62 | | -0.682028 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047321 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047321 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.045087 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.065129 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.045087 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.065129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4911 %
Double Excitation Contribution : 11.5089 %
||T1||/||T2|| : 2.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.301670 |
| 5 5 | 1 1 | 41 | | -0.203618 |
| 6 6 | 1 1 | 55 | | 0.592622 |
| 7 7 | 1 1 | 62 | | 0.592622 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.124300 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.136686 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.124300 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.136686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.188139
Printed all double excitations greater than 0.067850
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.037535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.037505 28.231957
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 -197.999078860857679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5316 %
Double Excitation Contribution : 4.4684 %
||T1||/||T2|| : 4.6238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.682227 |
| 7 7 | 1 1 | 62 | | -0.682227 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047201 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047201 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.044035 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.064153 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.044035 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.064153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.042277
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.134804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9679567477 26.3394429590
2 1.0124829452 27.5510624273
3 1.1354563233 30.8973382667
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.068627473177116
@@ 1 2 -198.024101275650906
@@ 1 3 -197.901127897540789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.3636 % / 0.4032 %
||T1||/||T2|| : 11.3763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.206264 |
| 3 3 | 1 1 | 34 | | 0.206264 |
| 6 6 | 1 1 | 55 | | 0.647162 |
| 7 7 | 1 1 | 62 | | 0.647162 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9985 %
Double Excitation Contribution (+/-): 0.2506 % / 0.7509 %
||T1||/||T2|| : 9.9421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.683799 |
| 7 7 | 1 1 | 62 | | 0.683799 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.3281 % / 0.8960 %
||T1||/||T2|| : 8.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.953929 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.025348 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.025348 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
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= 1.135456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.967958 26.339478
2 1.012484 27.551100
3 1.135458 30.897379
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 -197.901126415459601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2333 %
Double Excitation Contribution (+/-): 0.3636 % / 0.4032 %
||T1||/||T2|| : 11.3763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.206264 |
| 3 3 | 1 1 | 34 | | 0.206264 |
| 6 6 | 1 1 | 55 | | 0.647162 |
| 7 7 | 1 1 | 62 | | 0.647162 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9985 %
Double Excitation Contribution (+/-): 0.2506 % / 0.7509 %
||T1||/||T2|| : 9.9421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.683799 |
| 7 7 | 1 1 | 62 | | 0.683799 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.3281 % / 0.8960 %
||T1||/||T2|| : 8.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.953929 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.025348 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.025348 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
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= 1.012484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.967817 26.335653
2 1.012359 27.547683
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= 1.012359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.967817 26.335647
2 1.012359 27.547676
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 -198.024225719639162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2367 %
Double Excitation Contribution (+/-): 0.3615 % / 0.4018 %
||T1||/||T2|| : 11.4021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.206207 |
| 3 3 | 1 1 | 34 | | 0.206207 |
| 6 6 | 1 1 | 55 | | 0.647195 |
| 7 7 | 1 1 | 62 | | 0.647195 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
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 : 27.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0032 %
Double Excitation Contribution (+/-): 0.2494 % / 0.7473 %
||T1||/||T2|| : 9.9662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.683834 |
| 7 7 | 1 1 | 62 | | 0.683834 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019968
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.967817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.967772 26.334416
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 -198.068812223312221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2378 %
Double Excitation Contribution (+/-): 0.3609 % / 0.4013 %
||T1||/||T2|| : 11.4106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.206185 |
| 3 3 | 1 1 | 34 | | 0.206185 |
| 6 6 | 1 1 | 55 | | 0.647207 |
| 7 7 | 1 1 | 62 | | 0.647207 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017461
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.168633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5720145432 15.5653075084
2 0.8970182059 24.4091070446
3 1.1682038336 31.7884433514
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.464569677640583
@@ 2 2 -198.139566014912532
@@ 2 3 -197.868380387239284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7205 %
Double Excitation Contribution : 3.2795 %
||T1||/||T2|| : 5.4307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.923794 |
| 5 6 | 2 1 | 39 | | -0.320137 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041574 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4688 %
Double Excitation Contribution : 4.5312 %
||T1||/||T2|| : 4.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.309486 |
| 5 6 | 2 1 | 39 | | 0.914620 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043622 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042984 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048574 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076956 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061278 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195416
Printed all double excitations greater than 0.042573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5802 %
Double Excitation Contribution : 6.4198 %
||T1||/||T2|| : 3.8180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.957136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060047 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.061049 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074774 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.066760 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.097706 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193474
Printed all double excitations greater than 0.050675
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= 1.168204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572014 15.565298
2 0.897018 24.409099
3 1.168203 31.788424
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 -197.868381083888153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7205 %
Double Excitation Contribution : 3.2795 %
||T1||/||T2|| : 5.4307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.923794 |
| 5 6 | 2 1 | 39 | | -0.320135 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041574 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4688 %
Double Excitation Contribution : 4.5312 %
||T1||/||T2|| : 4.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.309484 |
| 5 6 | 2 1 | 39 | | 0.914621 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043622 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042984 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048574 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076956 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061278 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195416
Printed all double excitations greater than 0.042573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5802 %
Double Excitation Contribution : 6.4198 %
||T1||/||T2|| : 3.8180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.957136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060047 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.061049 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074774 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.066760 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.097706 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193474
Printed all double excitations greater than 0.050675
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= 0.897018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571917 15.562664
2 0.897006 24.408779
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.139578058967061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7499 %
Double Excitation Contribution : 3.2501 %
||T1||/||T2|| : 5.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.924229 |
| 5 6 | 2 1 | 39 | | -0.319382 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041308 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196723
Printed all double excitations greater than 0.036056
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 : 95.5395 %
Double Excitation Contribution : 4.4605 %
||T1||/||T2|| : 4.6281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.308347 |
| 5 6 | 2 1 | 39 | | 0.915400 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043059 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.042409 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048050 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075795 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060178 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042240
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571844 15.560669
Converged root to diff. 0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.464740136081844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution : 3.2197 %
||T1||/||T2|| : 5.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.924664 |
| 5 6 | 2 1 | 39 | | -0.318645 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041021 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.133283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5142596994 13.9937182639
2 0.8661071042 23.5679731782
3 1.1331362611 30.8342061626
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.522324521438236
@@ 2 2 -198.170477116674249
@@ 2 3 -197.903447959746103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9842 %
Double Excitation Contribution (+/-): 0.2526 % / 0.7632 %
||T1||/||T2|| : 9.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.906569 |
| 5 6 | 2 1 | 39 | | -0.389724 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022139 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025808 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5765 %
Double Excitation Contribution (+/-): 0.3514 % / 1.0721 %
||T1||/||T2|| : 8.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.379023 |
| 5 6 | 2 1 | 39 | | 0.898269 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024890 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027492 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025817 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9364 %
Double Excitation Contribution (+/-): 0.5461 % / 1.5175 %
||T1||/||T2|| : 6.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.949251 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.030197 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036225 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.044021 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.032436 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048544 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028731
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= 1.133136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514260 13.993713
2 0.866107 23.567964
3 1.133136 30.834193
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.903448443499258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9842 %
Double Excitation Contribution (+/-): 0.2526 % / 0.7632 %
||T1||/||T2|| : 9.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.906570 |
| 5 6 | 2 1 | 39 | | -0.389723 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.022139 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025808 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5765 %
Double Excitation Contribution (+/-): 0.3514 % / 1.0721 %
||T1||/||T2|| : 8.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.379022 |
| 5 6 | 2 1 | 39 | | 0.898270 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024890 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027492 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025817 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9364 %
Double Excitation Contribution (+/-): 0.5461 % / 1.5175 %
||T1||/||T2|| : 6.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.949251 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.030197 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.036225 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.044021 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.032436 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048544 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028731
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= 0.866107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514194 13.991934
2 0.866022 23.565654
Converged root to diff. 0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.170562338599922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9930 %
Double Excitation Contribution (+/-): 0.2505 % / 0.7565 %
||T1||/||T2|| : 9.9150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.906959 |
| 5 6 | 2 1 | 39 | | -0.388966 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.021926 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025714 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5988 %
Double Excitation Contribution (+/-): 0.3456 % / 1.0556 %
||T1||/||T2|| : 8.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.377878 |
| 5 6 | 2 1 | 39 | | 0.898909 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.024607 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.027014 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025317 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.032112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023675
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514151 13.990764
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.522433070930589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0033 %
Double Excitation Contribution (+/-): 0.2480 % / 0.7487 %
||T1||/||T2|| : 9.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.907386 |
| 5 6 | 2 1 | 39 | | -0.388145 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.021659 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025605 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019967
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.168633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5720145432 15.5653075084
2 0.8970182059 24.4091070446
3 1.1682038336 31.7884433514
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.464569677640583
@@ 3 2 -198.139566014912560
@@ 3 3 -197.868380387239284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7205 %
Double Excitation Contribution : 3.2795 %
||T1||/||T2|| : 5.4307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.923794 |
| 5 7 | 2 1 | 42 | | -0.320137 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041574 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4688 %
Double Excitation Contribution : 4.5312 %
||T1||/||T2|| : 4.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.309486 |
| 5 7 | 2 1 | 42 | | 0.914620 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048574 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061278 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076956 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042984 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043622 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195416
Printed all double excitations greater than 0.042573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5802 %
Double Excitation Contribution : 6.4198 %
||T1||/||T2|| : 3.8180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.957136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060047 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.061049 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057256 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074774 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.066760 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.097706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193474
Printed all double excitations greater than 0.050675
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= 1.168204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572014 15.565298
2 0.897018 24.409099
3 1.168203 31.788424
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 -197.868381083888153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7205 %
Double Excitation Contribution : 3.2795 %
||T1||/||T2|| : 5.4307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.923794 |
| 5 7 | 2 1 | 42 | | -0.320135 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041574 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4688 %
Double Excitation Contribution : 4.5312 %
||T1||/||T2|| : 4.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.309484 |
| 5 7 | 2 1 | 42 | | 0.914621 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048574 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061278 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076956 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042984 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043622 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195416
Printed all double excitations greater than 0.042573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5802 %
Double Excitation Contribution : 6.4198 %
||T1||/||T2|| : 3.8180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.957136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060047 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.061049 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057256 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074774 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.066760 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.097706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193474
Printed all double excitations greater than 0.050675
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= 0.897018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571917 15.562664
2 0.897006 24.408779
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.139578058967061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7499 %
Double Excitation Contribution : 3.2501 %
||T1||/||T2|| : 5.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.924229 |
| 5 7 | 2 1 | 42 | | -0.319382 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041308 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196723
Printed all double excitations greater than 0.036056
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 : 95.5395 %
Double Excitation Contribution : 4.4605 %
||T1||/||T2|| : 4.6281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.308347 |
| 5 7 | 2 1 | 42 | | 0.915400 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048050 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060178 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075795 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.042409 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043059 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042240
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571844 15.560669
Converged root to diff. 0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.464740136081844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution : 3.2197 %
||T1||/||T2|| : 5.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.924664 |
| 5 7 | 2 1 | 42 | | -0.318645 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041021 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.133283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5142596994 13.9937182639
2 0.8661071042 23.5679731782
3 1.1331362611 30.8342061626
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.522324521438236
@@ 3 2 -198.170477116674277
@@ 3 3 -197.903447959746103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9842 %
Double Excitation Contribution (+/-): 0.2526 % / 0.7632 %
||T1||/||T2|| : 9.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.906569 |
| 5 7 | 2 1 | 42 | | -0.389724 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022139 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025808 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5765 %
Double Excitation Contribution (+/-): 0.3514 % / 1.0721 %
||T1||/||T2|| : 8.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.379023 |
| 5 7 | 2 1 | 42 | | 0.898269 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032655 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027492 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024890 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9364 %
Double Excitation Contribution (+/-): 0.5461 % / 1.5175 %
||T1||/||T2|| : 6.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.949251 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.030197 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036225 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029701 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.044021 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.032436 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028731
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= 1.133136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514260 13.993713
2 0.866107 23.567964
3 1.133136 30.834193
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.903448443499286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9842 %
Double Excitation Contribution (+/-): 0.2526 % / 0.7632 %
||T1||/||T2|| : 9.8714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.906570 |
| 5 7 | 2 1 | 42 | | -0.389723 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.022139 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025808 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5765 %
Double Excitation Contribution (+/-): 0.3514 % / 1.0721 %
||T1||/||T2|| : 8.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.379022 |
| 5 7 | 2 1 | 42 | | 0.898270 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032655 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027492 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024890 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9364 %
Double Excitation Contribution (+/-): 0.5461 % / 1.5175 %
||T1||/||T2|| : 6.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.949251 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.030197 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.036225 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029701 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.044021 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.032436 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028731
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= 0.866107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514194 13.991934
2 0.866022 23.565654
Converged root to diff. 0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.170562338599922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9930 %
Double Excitation Contribution (+/-): 0.2505 % / 0.7565 %
||T1||/||T2|| : 9.9150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.906959 |
| 5 7 | 2 1 | 42 | | -0.388966 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.021926 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025714 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5988 %
Double Excitation Contribution (+/-): 0.3456 % / 1.0556 %
||T1||/||T2|| : 8.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.377878 |
| 5 7 | 2 1 | 42 | | 0.898909 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.032112 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.027014 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.024607 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023675
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514151 13.990764
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.522433070930589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0033 %
Double Excitation Contribution (+/-): 0.2480 % / 0.7487 %
||T1||/||T2|| : 9.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.907386 |
| 5 7 | 2 1 | 42 | | -0.388145 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.021659 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025605 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019967
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.272943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0369054173 28.2156316993
2 1.0375993676 28.2345150488
3 1.1595613178 31.5532685349
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.999678803540945
@@ 4 2 -197.998984853194059
@@ 4 3 -197.877022902986880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5685 %
Double Excitation Contribution : 3.4315 %
||T1||/||T2|| : 5.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.683451 |
| 7 6 | 1 1 | 24 | | 0.683450 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042241 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042241 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042241 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042241 |
+=============================================================================+
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 : 28.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3713 %
Double Excitation Contribution : 5.6287 %
||T1||/||T2|| : 4.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.678065 |
| 7 6 | 1 1 | 24 | | 0.678065 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.094512 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.066992 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.066992 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.049034 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194290
Printed all double excitations greater than 0.047450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0789 %
Double Excitation Contribution : 97.9211 %
||T1||/||T2|| : 0.1457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.047334 |
| 3 2 | 1 1 | 7 | | 0.047334 |
| 6 7 | 1 1 | 31 | | 0.089947 |
| 7 6 | 1 1 | 24 | | 0.089947 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.799829 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.368394 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.368394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.028836
Printed all double excitations greater than 0.197910
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= 1.159561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.036784 28.212319
2 1.037552 28.233231
3 1.163465 31.659504
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= 1.163465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.036789 28.212471
2 1.037555 28.233316
3 1.163335 31.655948
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= 1.163335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.036789 28.212466
2 1.037555 28.233313
3 1.163339 31.656067
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 -197.873245115730555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5850 %
Double Excitation Contribution : 3.4150 %
||T1||/||T2|| : 5.3181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.683525 |
| 7 6 | 1 1 | 24 | | 0.683525 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042067 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042067 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042067 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4973 %
Double Excitation Contribution : 5.5027 %
||T1||/||T2|| : 4.1440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.678521 |
| 7 6 | 1 1 | 24 | | 0.678521 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.091111 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.065441 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.065441 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048881 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194419
Printed all double excitations greater than 0.046916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0058 %
Double Excitation Contribution : 97.9942 %
||T1||/||T2|| : 0.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.048218 |
| 3 2 | 1 1 | 7 | | 0.048218 |
| 6 7 | 1 1 | 31 | | 0.087406 |
| 7 6 | 1 1 | 24 | | 0.087406 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.798369 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.369998 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.369998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.028325
Printed all double excitations greater than 0.197984
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= 1.037555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.036664 28.209055
2 1.037505 28.231956
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 -197.999078879281740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6014 %
Double Excitation Contribution : 3.3986 %
||T1||/||T2|| : 5.3314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.683598 |
| 7 6 | 1 1 | 24 | | 0.683598 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041893 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041893 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.041893 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6223 %
Double Excitation Contribution : 5.3777 %
||T1||/||T2|| : 4.1947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.678973 |
| 7 6 | 1 1 | 24 | | 0.678973 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.087662 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | -0.063851 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | -0.063851 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048729 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194548
Printed all double excitations greater than 0.046380
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.036664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.036663 28.209023
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 -197.999921677519183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6014 %
Double Excitation Contribution : 3.3986 %
||T1||/||T2|| : 5.3314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.683598 |
| 7 6 | 1 1 | 24 | | 0.683598 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041893 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041893 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.041893 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036870
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.262789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0126237912 27.5548950417
2 1.0341214801 28.1398769139
3 1.1168484140 30.3909912979
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.023960429660320
@@ 4 2 -198.002462740761814
@@ 4 3 -197.919735806820029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9930 %
Double Excitation Contribution (+/-): 0.2519 % / 0.7551 %
||T1||/||T2|| : 9.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.683767 |
| 7 6 | 1 1 | 24 | | 0.683767 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006081 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004805 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005012 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005732 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005839 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005301 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006081 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005839 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005301 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005732 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005962 |
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005030 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004761 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006347 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004805 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.005012 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006347 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005962 |
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005030 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004761 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004308 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004539 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004221 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004221 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006327 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006327 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007981 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005066 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011832 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013768 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004288 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004430 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011174 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004124 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005812 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004052 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006290 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010695 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007379 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010263 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019658 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015944 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016150 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004085 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005066 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015944 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007981 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004430 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011174 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004124 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005812 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004052 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004085 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006290 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010695 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007379 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010263 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016150 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019658 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011832 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013768 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004288 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004311 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004218 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004311 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004871 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004871 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007158 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006109 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004323 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007038 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007158 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006109 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004323 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007385 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007038 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008623 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007903 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014898 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016981 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004221 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012183 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008427 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004842 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008623 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007903 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014898 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016981 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004221 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008812 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006656 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007385 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008812 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006656 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012183 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008427 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004842 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007388 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004058 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007388 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.004014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7690 %
Double Excitation Contribution (+/-): 0.2782 % / 1.9528 %
||T1||/||T2|| : 6.6198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.688299 |
| 7 6 | 1 1 | 24 | | -0.688299 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.074869 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.046948 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.046948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6388 %
Double Excitation Contribution (+/-): 0.8477 % / 84.5135 %
||T1||/||T2|| : 0.4141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.088269 |
| 3 2 | 1 1 | 7 | | -0.088269 |
| 6 7 | 1 1 | 31 | | 0.255335 |
| 7 6 | 1 1 | 24 | | -0.255335 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.753017 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.339146 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.339146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.076521
Printed all double excitations greater than 0.184782
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= 1.116848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012462 27.550492
2 1.034154 28.140772
3 1.122135 30.534847
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= 1.122135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012473 27.550797
2 1.034160 28.140933
3 1.121951 30.529834
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= 1.121951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012473 27.550787
2 1.034160 28.140928
3 1.121957 30.530009
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 -197.914627008336367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9991 %
Double Excitation Contribution (+/-): 0.2504 % / 0.7505 %
||T1||/||T2|| : 9.9452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.683810 |
| 7 6 | 1 1 | 24 | | 0.683810 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006075 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004768 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004988 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005725 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005813 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005294 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006075 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005813 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005294 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005725 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005941 |
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005018 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004755 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006341 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004768 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004988 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006341 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005941 |
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005018 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004755 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004297 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004532 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004216 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004216 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006316 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006316 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007971 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005055 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011753 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013699 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004413 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011140 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004101 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005805 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004048 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006249 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010642 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007346 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010220 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019555 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015873 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016055 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004089 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005055 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015873 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007971 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004413 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011140 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004101 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005805 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004048 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004089 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006249 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010642 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007346 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010220 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016055 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019555 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011753 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013699 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004300 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004205 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004300 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004851 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004851 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007146 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006103 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004321 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007017 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007146 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006103 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004321 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007363 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007017 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008598 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007881 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014865 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016948 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012130 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008415 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008598 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007881 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014865 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016948 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008767 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006645 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007363 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008767 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006645 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012130 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008415 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007339 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004047 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007339 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.004002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8973 %
Double Excitation Contribution (+/-): 0.2763 % / 1.8263 %
||T1||/||T2|| : 6.8234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.688738 |
| 7 6 | 1 1 | 24 | | -0.688738 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.069790 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.044702 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.044702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.029001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4167 %
Double Excitation Contribution (+/-): 0.8509 % / 85.7324 %
||T1||/||T2|| : 0.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.088060 |
| 3 2 | 1 1 | 7 | | -0.088060 |
| 6 7 | 1 1 | 31 | | 0.243144 |
| 7 6 | 1 1 | 24 | | -0.243143 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.756172 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.343665 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.343665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.073258
Printed all double excitations greater than 0.186100
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= 1.034160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012380 27.548264
2 1.034166 28.141092
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 -198.002418105481695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0024 %
Double Excitation Contribution (+/-): 0.2496 % / 0.7480 %
||T1||/||T2|| : 9.9620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.683832 |
| 7 6 | 1 1 | 24 | | 0.683832 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006071 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004745 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004975 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005721 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005802 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005290 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006071 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005802 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005290 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005721 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005929 |
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005011 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004752 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006337 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004745 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004975 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006337 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005929 |
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005011 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004752 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004292 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004529 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004213 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004213 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006309 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006309 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007967 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005049 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011713 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013663 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004405 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011121 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004088 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005801 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004045 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006226 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010613 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007329 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010198 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019495 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015836 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016000 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004091 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005049 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015836 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007967 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004405 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011121 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004088 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005801 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004045 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004091 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006226 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010613 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007329 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010198 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.016000 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019495 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011713 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013663 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004293 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004198 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004293 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004842 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004842 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007140 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006100 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004319 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007006 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007140 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006100 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004319 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007354 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007006 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008583 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007869 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014847 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016930 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012101 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008408 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008583 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007869 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014847 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016930 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008743 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006640 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007354 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008743 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006640 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012101 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008408 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007309 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004042 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007309 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004042 |
+=============================================================================+
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 : 28.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9630 %
Double Excitation Contribution (+/-): 0.2754 % / 1.7616 %
||T1||/||T2|| : 6.9348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.688964 |
| 7 6 | 1 1 | 24 | | -0.688964 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.067076 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.043495 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.043495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028545
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.012360 27.547712
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 -198.024224396940468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0032 %
Double Excitation Contribution (+/-): 0.2495 % / 0.7474 %
||T1||/||T2|| : 9.9658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.683838 |
| 7 6 | 1 1 | 24 | | 0.683838 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006070 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004739 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004972 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005719 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005799 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005289 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006070 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005799 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005289 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005719 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005927 |
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005009 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004751 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006336 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004739 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004972 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006336 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.005927 |
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005009 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004751 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.004291 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004528 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004212 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004212 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006307 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006307 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007965 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005048 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011705 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013656 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004289 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004403 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.011117 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004086 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005800 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.004045 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006222 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.010607 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007326 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.010194 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019482 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.015828 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015988 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004090 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005048 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.015828 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007965 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004403 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.011117 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004086 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005800 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.004045 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004090 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006222 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.010607 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007326 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.010194 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015988 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019482 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011705 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013656 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004289 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004291 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004197 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004291 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004839 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004839 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.007138 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006099 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004319 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007004 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.007138 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006099 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004319 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007351 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007004 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.008580 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.007866 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014842 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016925 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004223 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012095 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008406 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004844 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.008580 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.007866 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014842 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016925 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004223 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008738 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006638 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007351 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008738 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006638 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012095 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008406 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004844 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.007302 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004041 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.007302 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.003994
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.023895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8529250627 23.2092715842
2 0.8929954583 24.2996425124
3 1.0231334360 27.8408770257
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.183659158103069
@@ 5 2 -198.143588762572620
@@ 5 3 -198.013450784806452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3464 %
Double Excitation Contribution : 3.6536 %
||T1||/||T2|| : 5.1352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.691907 |
| 3 7 | 1 1 | 63 | | 0.691907 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062278 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043597 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062278 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0502 %
Double Excitation Contribution : 3.9498 %
||T1||/||T2|| : 4.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.653274 |
| 3 7 | 1 1 | 63 | | 0.653274 |
| 5 1 | 1 2 | 15 | | 0.256864 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040165 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040165 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059057 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042957 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042957 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7735 %
Double Excitation Contribution : 4.2265 %
||T1||/||T2|| : 4.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.920046 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.044265 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.042619 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.083655 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
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= 1.023133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852924 23.209242
2 0.892994 24.299604
3 1.023133 27.840859
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 -198.013451458360521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3464 %
Double Excitation Contribution : 3.6536 %
||T1||/||T2|| : 5.1352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.691907 |
| 3 7 | 1 1 | 63 | | 0.691907 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062278 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043597 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062278 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0502 %
Double Excitation Contribution : 3.9498 %
||T1||/||T2|| : 4.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.653275 |
| 3 7 | 1 1 | 63 | | 0.653275 |
| 5 1 | 1 2 | 15 | | 0.256861 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040164 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040164 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059057 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042957 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042957 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7735 %
Double Excitation Contribution : 4.2265 %
||T1||/||T2|| : 4.7603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.920046 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.044265 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.042619 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.083655 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.195728
Printed all double excitations greater than 0.041117
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= 0.892994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852803 23.205937
2 0.892828 24.295088
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= 0.892828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852802 23.205931
2 0.892828 24.295080
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 -198.143756430794184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3667 %
Double Excitation Contribution : 3.6333 %
||T1||/||T2|| : 5.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.691982 |
| 3 7 | 1 1 | 63 | | 0.691982 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.062051 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043454 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062051 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0737 %
Double Excitation Contribution : 3.9263 %
||T1||/||T2|| : 4.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.653458 |
| 3 7 | 1 1 | 63 | | 0.653458 |
| 5 1 | 1 2 | 15 | | 0.256516 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.040080 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.040080 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058824 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042738 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042738 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039630
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852771 23.205075
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 -198.183813391016059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3721 %
Double Excitation Contribution : 3.6279 %
||T1||/||T2|| : 5.1540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.692003 |
| 3 7 | 1 1 | 63 | | 0.692003 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.061989 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.043424 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061989 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038094
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.910687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7999009105 21.7664110055
2 0.8327270070 22.6596545292
3 0.9110899117 24.7920176383
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.236683310331614
@@ 5 2 -198.203857213841673
@@ 5 3 -198.125494309088054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0617 %
Double Excitation Contribution (+/-): 0.3236 % / 0.6147 %
||T1||/||T2|| : 10.2748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.691909 |
| 3 7 | 1 1 | 63 | | 0.691909 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020743 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9080 %
Double Excitation Contribution (+/-): 0.2857 % / 0.8063 %
||T1||/||T2|| : 9.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.699214 |
| 3 7 | 1 1 | 63 | | -0.699214 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023191 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021668 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023191 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0701 %
Double Excitation Contribution (+/-): 0.2313 % / 0.6985 %
||T1||/||T2|| : 10.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.897727 |
| 5 1 | 2 2 | 16 | | -0.410044 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.021019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019286
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= 0.911090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.799902 21.766435
2 0.832728 22.659679
3 0.911090 24.792025
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 -198.125494033204745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0617 %
Double Excitation Contribution (+/-): 0.3236 % / 0.6147 %
||T1||/||T2|| : 10.2748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.691909 |
| 3 7 | 1 1 | 63 | | 0.691909 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020743 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9080 %
Double Excitation Contribution (+/-): 0.2857 % / 0.8063 %
||T1||/||T2|| : 9.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.699214 |
| 3 7 | 1 1 | 63 | | -0.699214 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023191 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021668 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023191 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0701 %
Double Excitation Contribution (+/-): 0.2313 % / 0.6985 %
||T1||/||T2|| : 10.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.897727 |
| 5 1 | 2 2 | 16 | | -0.410044 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.021019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019286
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= 0.832728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.799813 21.764012
2 0.832649 22.657540
Converged root to diff. 0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.203934934792187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.3226 % / 0.6129 %
||T1||/||T2|| : 10.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.691922 |
| 3 7 | 1 1 | 63 | | 0.691922 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020684 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9114 %
Double Excitation Contribution (+/-): 0.2848 % / 0.8038 %
||T1||/||T2|| : 9.5320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.699227 |
| 3 7 | 1 1 | 63 | | -0.699227 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.023130 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021604 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.023130 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020867
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.799813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.799779 21.763106
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 -198.236804773198259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0656 %
Double Excitation Contribution (+/-): 0.3222 % / 0.6122 %
||T1||/||T2|| : 10.2966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.691928 |
| 3 7 | 1 1 | 63 | | 0.691928 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020664 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019333
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.985226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7397996012 20.1309711863
2 0.9182292433 24.9862887324
3 0.9841046490 26.7788497057
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.296784619643461
@@ 6 2 -198.118354977527389
@@ 6 3 -198.052479571869156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9886 %
Double Excitation Contribution : 4.0114 %
||T1||/||T2|| : 4.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.969715 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051618 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052794 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050229 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042934 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068313 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1774 %
Double Excitation Contribution : 4.8226 %
||T1||/||T2|| : 4.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.917114 |
| 5 2 | 1 1 | 15 | | -0.310098 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046244 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055354 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066454 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051625 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8509 %
Double Excitation Contribution : 6.1491 %
||T1||/||T2|| : 3.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.299525 |
| 5 2 | 1 1 | 15 | | 0.844099 |
| 5 2 | 2 1 | 16 | | -0.352306 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.093096 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.080272 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.055277 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193753
Printed all double excitations greater than 0.049595
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= 0.984105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739798 20.130920
2 0.918228 24.986248
3 0.984104 26.778836
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.052480067956481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9886 %
Double Excitation Contribution : 4.0114 %
||T1||/||T2|| : 4.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.969715 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051618 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052794 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050229 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042934 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068313 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1774 %
Double Excitation Contribution : 4.8226 %
||T1||/||T2|| : 4.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.917116 |
| 5 2 | 1 1 | 15 | | -0.310091 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046245 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055353 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066454 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051625 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8509 %
Double Excitation Contribution : 6.1491 %
||T1||/||T2|| : 3.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.299516 |
| 5 2 | 1 1 | 15 | | 0.844102 |
| 5 2 | 2 1 | 16 | | -0.352306 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.093096 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.080272 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.055277 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193753
Printed all double excitations greater than 0.049595
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= 0.918228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739723 20.128887
2 0.918173 24.984753
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 -198.118411411203596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0008 %
Double Excitation Contribution : 3.9992 %
||T1||/||T2|| : 4.8995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.969776 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051565 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052684 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.050120 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042823 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.068147 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1942 %
Double Excitation Contribution : 4.8058 %
||T1||/||T2|| : 4.4506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.917220 |
| 5 2 | 1 1 | 15 | | -0.310033 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046209 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.055127 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066309 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051480 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043844
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739542 20.123948
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739541 20.123941
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 -198.297042976337536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0318 %
Double Excitation Contribution : 3.9682 %
||T1||/||T2|| : 4.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.969932 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.051431 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052411 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.049855 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.042547 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.067715 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.050148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039841
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.941121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7213089746 19.6278156416
2 0.9043069670 24.6074443225
3 0.9405895656 25.5947440521
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.315275246244653
@@ 6 2 -198.132277253841693
@@ 6 3 -198.095994655280606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7960 %
Double Excitation Contribution (+/-): 0.3359 % / 0.8681 %
||T1||/||T2|| : 9.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.984690 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025962 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022835 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027091 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022061 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029961 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6314 %
Double Excitation Contribution (+/-): 0.2735 % / 1.0951 %
||T1||/||T2|| : 8.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.812640 |
| 5 2 | 1 1 | 15 | | -0.545463 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026040 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025348 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3282 %
Double Excitation Contribution (+/-): 0.3937 % / 1.2782 %
||T1||/||T2|| : 7.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.554009 |
| 5 2 | 1 1 | 15 | | 0.706188 |
| 5 2 | 2 1 | 16 | | -0.397913 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041542 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.038056 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028464 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
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= 0.940590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721308 19.627776
2 0.904306 24.607411
3 0.940589 25.594718
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 -198.095995613719452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7960 %
Double Excitation Contribution (+/-): 0.3359 % / 0.8681 %
||T1||/||T2|| : 9.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.984690 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025962 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022835 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027091 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022061 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029961 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6314 %
Double Excitation Contribution (+/-): 0.2735 % / 1.0951 %
||T1||/||T2|| : 8.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.812645 |
| 5 2 | 1 1 | 15 | | -0.545457 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026040 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025348 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3281 %
Double Excitation Contribution (+/-): 0.3937 % / 1.2782 %
||T1||/||T2|| : 7.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.554002 |
| 5 2 | 1 1 | 15 | | 0.706193 |
| 5 2 | 2 1 | 16 | | -0.397915 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041542 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.038056 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.028464 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
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= 0.904306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721264 19.626579
2 0.904279 24.606691
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 -198.132304928724295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7979 %
Double Excitation Contribution (+/-): 0.3354 % / 0.8667 %
||T1||/||T2|| : 9.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.984703 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025948 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022819 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.027063 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.022035 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029925 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6336 %
Double Excitation Contribution (+/-): 0.2730 % / 1.0934 %
||T1||/||T2|| : 8.4963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.812667 |
| 5 2 | 1 1 | 15 | | -0.545449 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.026005 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.025316 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.026431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721048 19.620717
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721048 19.620702
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 -198.315536655903685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution (+/-): 0.3327 % / 0.8597 %
||T1||/||T2|| : 9.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.984752 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025879 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.022748 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026903 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021886 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029716 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.025788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021840
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.985226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7397996012 20.1309711863
2 0.9182292433 24.9862887324
3 0.9841046490 26.7788497057
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.296784619643461
@@ 7 2 -198.118354977527389
@@ 7 3 -198.052479571869156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9886 %
Double Excitation Contribution : 4.0114 %
||T1||/||T2|| : 4.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.969715 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051618 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052794 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042934 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050229 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050704 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1774 %
Double Excitation Contribution : 4.8226 %
||T1||/||T2|| : 4.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.917114 |
| 5 3 | 1 1 | 18 | | -0.310098 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046244 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055354 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046643 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051625 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8509 %
Double Excitation Contribution : 6.1491 %
||T1||/||T2|| : 3.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.299525 |
| 5 3 | 1 1 | 18 | | 0.844099 |
| 5 3 | 2 1 | 19 | | -0.352306 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.093096 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.080272 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081233 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.055277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193753
Printed all double excitations greater than 0.049595
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= 0.984105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739798 20.130920
2 0.918228 24.986248
3 0.984104 26.778836
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.052480067956481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9886 %
Double Excitation Contribution : 4.0114 %
||T1||/||T2|| : 4.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.969715 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051618 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052794 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042934 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050229 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050704 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1774 %
Double Excitation Contribution : 4.8226 %
||T1||/||T2|| : 4.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.917116 |
| 5 3 | 1 1 | 18 | | -0.310091 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046245 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055353 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046643 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051625 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8509 %
Double Excitation Contribution : 6.1491 %
||T1||/||T2|| : 3.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.299516 |
| 5 3 | 1 1 | 18 | | 0.844102 |
| 5 3 | 2 1 | 19 | | -0.352306 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.093096 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.080272 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081233 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.055277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193753
Printed all double excitations greater than 0.049595
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= 0.918228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739723 20.128887
2 0.918173 24.984753
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 -198.118411411203596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0008 %
Double Excitation Contribution : 3.9992 %
||T1||/||T2|| : 4.8995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.969776 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051565 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052684 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042823 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.050120 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050551 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.068147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1942 %
Double Excitation Contribution : 4.8058 %
||T1||/||T2|| : 4.4506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.917220 |
| 5 3 | 1 1 | 18 | | -0.310033 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046209 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.055127 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046544 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051480 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043844
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739542 20.123948
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739541 20.123941
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 -198.297042976337536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0318 %
Double Excitation Contribution : 3.9682 %
||T1||/||T2|| : 4.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.969932 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.051431 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052411 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.042547 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.049855 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.050148 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.067715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039841
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.941121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7213089746 19.6278156416
2 0.9043069670 24.6074443225
3 0.9405895656 25.5947440521
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.315275246244653
@@ 7 2 -198.132277253841693
@@ 7 3 -198.095994655280606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7960 %
Double Excitation Contribution (+/-): 0.3359 % / 0.8681 %
||T1||/||T2|| : 9.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.984690 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025962 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022835 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022061 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027091 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026021 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6314 %
Double Excitation Contribution (+/-): 0.2735 % / 1.0951 %
||T1||/||T2|| : 8.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.812640 |
| 5 3 | 1 1 | 18 | | -0.545463 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025348 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026040 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3282 %
Double Excitation Contribution (+/-): 0.3937 % / 1.2782 %
||T1||/||T2|| : 7.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.554009 |
| 5 3 | 1 1 | 18 | | 0.706188 |
| 5 3 | 2 1 | 19 | | -0.397913 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041542 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.038056 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028464 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
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= 0.940590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721308 19.627776
2 0.904306 24.607411
3 0.940589 25.594718
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 -198.095995613719452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7960 %
Double Excitation Contribution (+/-): 0.3359 % / 0.8681 %
||T1||/||T2|| : 9.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.984690 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025962 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022835 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022061 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027091 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026021 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6314 %
Double Excitation Contribution (+/-): 0.2735 % / 1.0951 %
||T1||/||T2|| : 8.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.812645 |
| 5 3 | 1 1 | 18 | | -0.545457 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025348 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026040 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3281 %
Double Excitation Contribution (+/-): 0.3937 % / 1.2782 %
||T1||/||T2|| : 7.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.554002 |
| 5 3 | 1 1 | 18 | | 0.706193 |
| 5 3 | 2 1 | 19 | | -0.397915 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041542 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.038056 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.028464 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
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= 0.904306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721264 19.626579
2 0.904279 24.606691
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 -198.132304928724295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7979 %
Double Excitation Contribution (+/-): 0.3354 % / 0.8667 %
||T1||/||T2|| : 9.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.984703 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025948 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022819 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.022035 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.027063 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025988 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6336 %
Double Excitation Contribution (+/-): 0.2730 % / 1.0934 %
||T1||/||T2|| : 8.4963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.812667 |
| 5 3 | 1 1 | 18 | | -0.545449 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.025316 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.026005 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.026431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721048 19.620717
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721048 19.620702
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 -198.315536655903685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8076 %
Double Excitation Contribution (+/-): 0.3327 % / 0.8597 %
||T1||/||T2|| : 9.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.984752 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025879 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.022748 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021886 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026903 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.025788 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021840
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.461249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8534456066 23.2234363029
2 0.8549388998 23.2640708783
3 1.3244457742 36.0400028276
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.183138614254176
@@ 8 2 -198.181645321038189
@@ 8 3 -197.712138446609174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2662 %
Double Excitation Contribution : 3.7338 %
||T1||/||T2|| : 5.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.691607 |
| 3 6 | 1 1 | 24 | | 0.691607 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043209 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4430 %
Double Excitation Contribution : 3.5570 %
||T1||/||T2|| : 5.2071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.691979 |
| 3 6 | 1 1 | 24 | | -0.691979 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.042555 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0816 %
Double Excitation Contribution : 99.9184 %
||T1||/||T2|| : 0.0286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.019730 |
| 3 6 | 1 1 | 24 | | 0.019731 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.593886 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.327686 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.593877 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.327682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.005712
Printed all double excitations greater than 0.199918
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= 1.324446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853261 23.218411
2 0.854746 23.258814
3 1.330129 36.194647
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= 1.330129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853271 23.218680
2 0.854754 23.259029
3 1.329902 36.188463
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= 1.329902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853270 23.218669
2 0.854753 23.259017
3 1.329911 36.188711
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 -197.706673526156635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2935 %
Double Excitation Contribution : 3.7065 %
||T1||/||T2|| : 5.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.691710 |
| 3 6 | 1 1 | 24 | | 0.691708 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042958 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4676 %
Double Excitation Contribution : 3.5324 %
||T1||/||T2|| : 5.2258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692069 |
| 3 6 | 1 1 | 24 | | -0.692069 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.042313 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0808 %
Double Excitation Contribution : 99.9192 %
||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 | 31 | | 0.019629 |
| 3 6 | 1 1 | 24 | | 0.019630 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.591880 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.330656 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.591875 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.330654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.005685
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= 0.854753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852770 23.205045
2 0.854234 23.244886
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= 0.854234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852769 23.205027
2 0.854233 23.244867
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 -198.182351059272008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3725 %
Double Excitation Contribution : 3.6275 %
||T1||/||T2|| : 5.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692003 |
| 3 6 | 1 1 | 24 | | 0.692003 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042234 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5425 %
Double Excitation Contribution : 3.4575 %
||T1||/||T2|| : 5.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692348 |
| 3 6 | 1 1 | 24 | | -0.692348 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.041583 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.041583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196512
Printed all double excitations greater than 0.037189
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852767 23.204976
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 -198.183817021284995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3725 %
Double Excitation Contribution : 3.6275 %
||T1||/||T2|| : 5.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692003 |
| 3 6 | 1 1 | 24 | | 0.692003 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.042234 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.042234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038092
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.447658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8334038918 22.6780735023
2 0.8560668357 23.2947635755
3 1.2601747908 34.2911004053
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.203180329014259
@@ 8 2 -198.180517385136795
@@ 8 3 -197.776409429987865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8791 %
Double Excitation Contribution (+/-): 0.2931 % / 0.8278 %
||T1||/||T2|| : 9.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.699096 |
| 3 6 | 1 1 | 24 | | 0.699095 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.008010 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008010 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004696 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004696 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006894 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006893 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018589 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018590 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006448 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006056 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006448 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006056 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009216 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009217 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004412 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005675 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006939 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004412 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005675 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006939 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008652 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006461 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006461 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008652 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007297 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007297 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011109 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007349 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015273 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004374 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009071 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006913 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007460 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007349 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004835 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004835 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011109 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005127 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005127 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006913 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007460 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007423 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009071 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004376 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009884 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016525 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006186 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005709 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006677 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005526 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006296 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007334 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006205 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004478 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005022 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005768 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007655 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004728 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005947 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004826 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.006119 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007955 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005766 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004350 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004376 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009884 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016525 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006186 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006677 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005526 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005709 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007334 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006205 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004478 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005022 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006296 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007655 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004728 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005947 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004350 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005768 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004826 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006119 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005766 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007423 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005675 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013463 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008430 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004374 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005580 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005404 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.011065 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006836 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007909 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020921 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015437 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015273 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017530 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004374 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005222 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005675 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015438 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008430 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004374 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005580 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005404 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011065 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006836 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007909 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005222 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017530 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020921 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.004235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7452 %
Double Excitation Contribution (+/-): 0.3381 % / 0.9167 %
||T1||/||T2|| : 8.8708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.700162 |
| 3 6 | 1 1 | 24 | | -0.700162 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008032 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008032 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004741 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004741 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006860 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006860 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018775 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018775 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006934 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006673 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006934 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006673 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009342 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009342 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005879 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007404 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005880 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007404 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008943 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006605 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006605 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008943 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007803 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007803 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013869 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008826 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.016235 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005102 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009202 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007466 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007455 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008826 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005456 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004783 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005456 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013869 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007466 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007455 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007553 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009202 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.010027 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016593 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006398 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005781 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006799 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005781 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005233 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007841 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006607 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004985 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005233 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005888 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.007036 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005888 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010897 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007467 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012980 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011574 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004878 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004963 |
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.005130 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.010027 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016593 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006398 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006799 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005781 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005781 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007841 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006607 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004985 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005233 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005233 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007036 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005888 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005888 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007467 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004963 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011574 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007553 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005705 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013451 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008440 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004496 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005671 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005314 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011319 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006745 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007855 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021384 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004783 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018493 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016235 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017991 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005102 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005282 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005705 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018493 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008440 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004496 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005671 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005314 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011319 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006745 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007855 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005282 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017991 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021384 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.004481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0718 %
Double Excitation Contribution (+/-): 28.5526 % / 71.3756 %
||T1||/||T2|| : 0.0268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.016598 |
| 2 7 | 2 1 | 32 | | 0.007092 |
| 3 6 | 1 1 | 24 | | 0.016598 |
| 3 6 | 2 1 | 25 | | -0.007092 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.445203 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.499571 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.260480 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.286294 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.499580 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.286293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.005358
Printed all double excitations greater than 0.199928
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= 1.260175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833132 22.670664
2 0.855816 23.287944
3 1.268515 34.518054
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= 1.268515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833154 22.671282
2 0.855840 23.288584
3 1.268164 34.508488
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= 1.268164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833153 22.671256
2 0.855839 23.288557
3 1.268178 34.508892
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 -197.768405737954765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8901 %
Double Excitation Contribution (+/-): 0.2903 % / 0.8196 %
||T1||/||T2|| : 9.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.699141 |
| 3 6 | 1 1 | 24 | | 0.699141 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007994 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007994 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004692 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004692 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006886 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006886 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018532 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018532 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006416 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.006027 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006416 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006027 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009170 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009170 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004414 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005630 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006893 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004414 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005630 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006893 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008622 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006432 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006432 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008622 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007264 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007264 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011024 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007274 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015085 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004377 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009052 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006896 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007442 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007274 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004820 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004820 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011024 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005127 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005127 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006896 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007442 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007412 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009052 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004365 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009831 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016467 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006176 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005698 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006639 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005514 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006286 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007290 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006158 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004458 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005013 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005752 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007576 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004687 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005930 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004753 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.006065 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007934 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005753 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004334 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004365 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009831 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016467 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006176 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006639 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005514 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005698 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007290 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006158 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004458 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005013 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006286 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007576 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004687 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005930 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004334 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005752 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004753 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006065 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005753 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007412 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005657 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013353 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008395 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004341 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005570 |
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004224 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005343 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010975 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006792 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007859 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020749 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015323 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015085 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017370 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004377 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005226 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005657 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015323 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008395 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004341 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005570 |
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004224 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005343 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010975 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006792 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007859 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005226 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017370 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020749 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.004214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7591 %
Double Excitation Contribution (+/-): 0.3340 % / 0.9069 %
||T1||/||T2|| : 8.9213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.700216 |
| 3 6 | 1 1 | 24 | | -0.700216 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.008014 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008014 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004737 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004737 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006852 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006852 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018714 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018714 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006901 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006641 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006901 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006641 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009293 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009293 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005831 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007353 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005831 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007353 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008912 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006576 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006576 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008912 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007768 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007768 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013780 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008750 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.016033 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005105 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009180 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007445 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007435 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008750 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005439 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004765 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005439 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013780 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007445 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007435 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007540 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009180 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.009972 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016530 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006388 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005770 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006759 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005770 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005225 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007793 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006558 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004963 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005225 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005876 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006963 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005876 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010650 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007276 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012827 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011441 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004796 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004895 |
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.005077 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009972 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016530 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006388 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006759 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005770 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005770 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007793 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006558 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004963 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005225 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005225 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006963 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005876 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005876 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007276 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004895 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011441 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007540 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005687 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013341 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008406 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004462 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005661 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005250 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011226 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006702 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007805 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021206 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004765 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018371 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016033 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017825 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005105 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005285 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005687 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018371 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008406 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004462 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005661 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005250 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011226 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006702 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007805 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005285 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017825 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021206 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.004456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0723 %
Double Excitation Contribution (+/-): 28.3419 % / 71.5859 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.016543 |
| 2 7 | 2 1 | 32 | | 0.007276 |
| 3 6 | 1 1 | 24 | | 0.016543 |
| 3 6 | 2 1 | 25 | | -0.007276 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.441076 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.498069 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.262922 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.289955 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.498072 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.289956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.005376
Printed all double excitations greater than 0.199928
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= 0.855839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832674 22.658226
2 0.855394 23.276450
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= 0.855394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832674 22.658200
2 0.855393 23.276423
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 -198.181191401592741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9104 %
Double Excitation Contribution (+/-): 0.2850 % / 0.8045 %
||T1||/||T2|| : 9.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.699222 |
| 3 6 | 1 1 | 24 | | 0.699222 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007959 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007959 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004684 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004684 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006869 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006869 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018422 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018422 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006352 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005967 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006352 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005967 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009083 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009083 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004416 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005542 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006803 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004416 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005542 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006803 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008565 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006378 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006378 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008565 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007203 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007203 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010875 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007146 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014747 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004381 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009010 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006857 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007402 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007146 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004788 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004788 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010875 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005128 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005128 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006857 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007402 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007388 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009010 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004342 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009732 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016354 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006156 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005676 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006569 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005491 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006266 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007213 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006074 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004422 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004995 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005721 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007438 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004615 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005896 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004563 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005926 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007893 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005727 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004305 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004342 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009732 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016354 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006156 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006569 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005491 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005676 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007213 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006074 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004422 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004995 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006266 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007438 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004615 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005896 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004305 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005721 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004563 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005926 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005727 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007388 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005622 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013157 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008335 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004280 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005552 |
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004212 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005237 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010816 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006715 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007772 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020440 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015120 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014747 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017082 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004381 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005230 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005622 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015120 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008335 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004280 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005552 |
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004212 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005237 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010816 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006715 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007772 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005230 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017082 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020440 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.004175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7844 %
Double Excitation Contribution (+/-): 0.3265 % / 0.8891 %
||T1||/||T2|| : 9.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.700314 |
| 3 6 | 1 1 | 24 | | -0.700314 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.007979 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007979 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.004729 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004729 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.006835 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006835 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018597 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018597 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006836 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.006580 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006836 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.006580 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.009201 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009201 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | 0.004420 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.005740 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.007259 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004420 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005740 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.007259 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008856 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006522 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006522 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008856 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007702 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007702 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.013618 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008611 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015670 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005109 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009137 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007403 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007397 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008611 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005405 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004730 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005405 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.013618 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005264 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005264 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007403 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007397 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007515 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009137 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.009868 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016412 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006368 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005748 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006685 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005748 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005208 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007704 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006468 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004922 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.005208 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005851 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006830 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005851 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010227 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.006952 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.012541 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.011200 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | -0.004654 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.004766 |
| 1 8 6 6 | 4 3 1 1 | 42 40 | (+) 4701 | 0.004982 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009868 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016412 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006368 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006685 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005748 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005748 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007704 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006468 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.004922 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.005208 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005208 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006830 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005851 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005851 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.006952 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.004766 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.011200 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007515 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005653 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013140 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.008344 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005642 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005137 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.011057 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006622 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007714 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020882 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.004730 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018147 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015670 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017523 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005109 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005289 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005653 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018147 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008344 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005642 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005137 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.011057 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006622 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007714 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005289 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017523 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020882 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.004410
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832652 22.657606
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 -198.203932509337250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9113 %
Double Excitation Contribution (+/-): 0.2848 % / 0.8039 %
||T1||/||T2|| : 9.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.699226 |
| 3 6 | 1 1 | 24 | | 0.699226 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.007956 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.007956 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.004684 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.004684 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006868 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006868 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.018417 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018417 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006348 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005964 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006348 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005964 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.009080 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.009080 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004416 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.005538 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006799 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004416 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.005538 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006799 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008560 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006373 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006373 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008560 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007199 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007199 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.010868 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007141 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014735 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004381 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009007 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006855 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007400 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007141 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004786 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004786 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.010868 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005129 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005129 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006855 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007400 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007386 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009007 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004341 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.009728 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016348 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006155 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005674 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006564 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005490 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006265 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007210 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006070 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.004421 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004994 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005719 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007435 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | 0.004612 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005894 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004556 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005921 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007890 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.005725 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | 0.004303 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004341 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.009728 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016348 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006155 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006564 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005490 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005674 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007210 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006070 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.004421 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004994 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006265 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007435 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | 0.004612 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005894 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.004303 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005719 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004556 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005921 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.005725 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007386 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005620 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013147 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008332 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004276 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005551 |
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004211 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005232 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010809 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006710 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007766 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020430 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015109 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014735 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.017072 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004381 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005230 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005620 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015109 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.008332 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004276 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005551 |
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | 0.004211 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005232 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.010809 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006710 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007766 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005230 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.017072 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020430 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.004174
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.5351673095
Total MP2 energy: -199.0186720155
Total CC2 energy: -199.0211501014
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0370821 | 28.22044 | 227613.208 | 97.50 |
| ^1Ag | 2 | 1.1155357 | 30.35527 | 244831.782 | 96.60 |
| ^1Ag | 3 | 1.1859767 | 32.27207 | 260291.792 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9654320 | 26.27074 | 211887.828 | 99.33 |
| ^3Ag | 2 | 1.0093051 | 27.46459 | 221516.860 | 99.14 |
| ^3Ag | 3 | 1.1346965 | 30.87666 | 249037.086 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5691940 | 15.48856 | 124923.644 | 97.44 |
| ^1B3u | 2 | 0.8960976 | 24.38406 | 196670.689 | 96.86 |
| ^1B3u | 3 | 1.1659528 | 31.72719 | 255897.069 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5133166 | 13.96806 | 112659.972 | 99.17 |
| ^3B3u | 2 | 0.8655636 | 23.55318 | 189969.241 | 98.94 |
| ^3B3u | 3 | 1.1322280 | 30.80949 | 248495.323 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5691940 | 15.48856 | 124923.644 | 97.44 |
| ^1B2u | 2 | 0.8960976 | 24.38406 | 196670.689 | 96.86 |
| ^1B2u | 3 | 1.1659528 | 31.72719 | 255897.069 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5133166 | 13.96806 | 112659.972 | 99.17 |
| ^3B2u | 2 | 0.8655636 | 23.55318 | 189969.241 | 98.94 |
| ^3B2u | 3 | 1.1322280 | 30.80949 | 248495.323 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0333559 | 28.11904 | 226795.399 | 97.33 |
| ^1B1g | 2 | 1.0370823 | 28.22044 | 227613.248 | 97.14 |
| ^1B1g | 3 | 1.2708700 | 34.58213 | 278923.728 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0093048 | 27.46458 | 221516.790 | 99.14 |
| ^3B1g | 2 | 1.0344218 | 28.14805 | 227029.337 | 99.02 |
| ^3B1g | 3 | 1.2581191 | 34.23516 | 276125.223 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8495969 | 23.11871 | 186464.959 | 97.21 |
| ^1B1u | 2 | 0.8849578 | 24.08093 | 194225.782 | 96.87 |
| ^1B1u | 3 | 1.0221179 | 27.81324 | 224328.951 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7969649 | 21.68652 | 174913.582 | 99.20 |
| ^3B1u | 2 | 0.8291931 | 22.56349 | 181986.845 | 99.08 |
| ^3B1u | 3 | 0.9144848 | 24.88440 | 200706.207 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7358343 | 20.02307 | 161496.957 | 96.96 |
| ^1B2g | 2 | 0.9173828 | 24.96325 | 201342.239 | 96.79 |
| ^1B2g | 3 | 0.9866869 | 26.84912 | 216552.740 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7169459 | 19.50909 | 157351.442 | 99.00 |
| ^3B2g | 2 | 0.9039925 | 24.59889 | 198403.412 | 99.00 |
| ^3B2g | 3 | 0.9412835 | 25.61363 | 206587.843 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7358343 | 20.02307 | 161496.957 | 96.96 |
| ^1B3g | 2 | 0.9173828 | 24.96325 | 201342.239 | 96.79 |
| ^1B3g | 3 | 0.9866869 | 26.84912 | 216552.740 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7169459 | 19.50909 | 157351.442 | 99.00 |
| ^3B3g | 2 | 0.9039925 | 24.59889 | 198403.412 | 99.00 |
| ^3B3g | 3 | 0.9412835 | 25.61363 | 206587.843 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8495967 | 23.11870 | 186464.921 | 97.21 |
| ^1Au | 2 | 0.8509641 | 23.15591 | 186765.024 | 97.31 |
| ^1Au | 3 | 1.4582683 | 39.68150 | 320052.903 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8291939 | 22.56351 | 181987.022 | 99.08 |
| ^3Au | 2 | 0.8522700 | 23.19145 | 187051.646 | 99.00 |
| ^3Au | 3 | 1.4452136 | 39.32626 | 317187.711 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9840680074
2 ^1Ag -197.9056144113
3 ^1Ag -197.8351734229
1 ^3Ag -198.0557181110
2 ^3Ag -198.0118450133
3 ^3Ag -197.8864536353
1 ^1B3u -198.4519560938
2 ^1B3u -198.1250525005
3 ^1B3u -197.8551972535
1 ^3B3u -198.5078334965
2 ^3B3u -198.1555865427
3 ^3B3u -197.8889220890
1 ^1B2u -198.4519560938
2 ^1B2u -198.1250525005
3 ^1B2u -197.8551972535
1 ^3B2u -198.5078334965
2 ^3B2u -198.1555865427
3 ^3B2u -197.8889220890
1 ^1B1g -197.9877942206
2 ^1B1g -197.9840678255
3 ^1B1g -197.7502800759
1 ^3B1g -198.0118453340
2 ^3B1g -197.9867283193
3 ^3B1g -197.7630310025
1 ^1B1u -198.1715532290
2 ^1B1u -198.1361923162
3 ^1B1u -197.9990321839
1 ^3B1u -198.2241851761
2 ^3B1u -198.1919570147
3 ^3B1u -198.1066653273
1 ^1B2g -198.2853158144
2 ^1B2g -198.1037673498
3 ^1B2g -198.0344632072
1 ^3B2g -198.3042041718
2 ^3B2g -198.1171576319
3 ^3B2g -198.0798666188
1 ^1B3g -198.2853158144
2 ^1B3g -198.1037673498
3 ^1B3g -198.0344632072
1 ^3B3g -198.3042041718
2 ^3B3g -198.1171576319
3 ^3B3g -198.0798666188
1 ^1Au -198.1715534004
2 ^1Au -198.1701860297
3 ^1Au -197.5628817621
1 ^3Au -198.1919562101
2 ^3Au -198.1688800845
3 ^3Au -197.5759365367
Total SCF energy: -198.5351673095
Total RSTAR energy: -199.0211501014
Total CCSD energy: -199.0254135391
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0373071 | 28.22656 | 227662.596 | 97.02 |
| ^1Ag | 2 | 1.1198834 | 30.47358 | 245785.998 | 95.80 |
| ^1Ag | 3 | 1.1879940 | 32.32696 | 260734.541 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9651876 | 26.26409 | 211834.191 | 99.35 |
| ^3Ag | 2 | 1.0104301 | 27.49520 | 221763.767 | 99.16 |
| ^3Ag | 3 | 1.1348043 | 30.87960 | 249060.762 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5711349 | 15.54137 | 125349.610 | 97.20 |
| ^1B3u | 2 | 0.8976189 | 24.42545 | 197004.570 | 96.42 |
| ^1B3u | 3 | 1.1686333 | 31.80013 | 256485.367 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5132741 | 13.96690 | 112650.645 | 99.14 |
| ^3B3u | 2 | 0.8661903 | 23.57024 | 190106.784 | 98.89 |
| ^3B3u | 3 | 1.1332826 | 30.83819 | 248726.774 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5711349 | 15.54137 | 125349.610 | 97.20 |
| ^1B2u | 2 | 0.8976189 | 24.42545 | 197004.570 | 96.42 |
| ^1B2u | 3 | 1.1686333 | 31.80013 | 256485.367 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5132741 | 13.96690 | 112650.645 | 99.14 |
| ^3B2u | 2 | 0.8661903 | 23.57024 | 190106.784 | 98.89 |
| ^3B2u | 3 | 1.1332826 | 30.83819 | 248726.774 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0349567 | 28.16260 | 227146.730 | 97.14 |
| ^1B1g | 2 | 1.0373072 | 28.22657 | 227662.624 | 96.55 |
| ^1B1g | 3 | 1.2729427 | 34.63853 | 279378.632 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0104285 | 27.49516 | 221763.418 | 99.16 |
| ^3B1g | 2 | 1.0343794 | 28.14690 | 227020.037 | 98.93 |
| ^3B1g | 3 | 1.2627890 | 34.36224 | 277150.138 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8512244 | 23.16299 | 186822.164 | 96.96 |
| ^1B1u | 2 | 0.8907765 | 24.23926 | 195502.837 | 96.74 |
| ^1B1u | 3 | 1.0238951 | 27.86160 | 224719.008 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7973173 | 21.69611 | 174990.923 | 99.22 |
| ^3B1u | 2 | 0.8307846 | 22.60680 | 182336.152 | 99.09 |
| ^3B1u | 3 | 0.9106868 | 24.78105 | 199872.645 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7383264 | 20.09088 | 162043.908 | 96.70 |
| ^1B2g | 2 | 0.9171862 | 24.95791 | 201299.107 | 96.17 |
| ^1B2g | 3 | 0.9852258 | 26.80936 | 216232.071 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7192652 | 19.57220 | 157860.464 | 99.02 |
| ^3B2g | 2 | 0.9027493 | 24.56506 | 198130.565 | 98.92 |
| ^3B2g | 3 | 0.9411211 | 25.60921 | 206552.203 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7383264 | 20.09088 | 162043.908 | 96.70 |
| ^1B3g | 2 | 0.9171862 | 24.95791 | 201299.107 | 96.17 |
| ^1B3g | 3 | 0.9852258 | 26.80936 | 216232.071 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7192652 | 19.57220 | 157860.464 | 99.02 |
| ^3B3g | 2 | 0.9027493 | 24.56506 | 198130.565 | 98.92 |
| ^3B3g | 3 | 0.9411211 | 25.60921 | 206552.203 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8512243 | 23.16299 | 186822.141 | 96.96 |
| ^1Au | 2 | 0.8526336 | 23.20134 | 187131.453 | 97.10 |
| ^1Au | 3 | 1.4612486 | 39.76260 | 320707.005 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8307841 | 22.60679 | 182336.039 | 99.09 |
| ^3Au | 2 | 0.8537190 | 23.23087 | 187369.655 | 99.00 |
| ^3Au | 3 | 1.4476582 | 39.39278 | 317724.247 | 98.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9881064194
2 ^1Ag -197.9055301195
3 ^1Ag -197.8374195474
1 ^3Ag -198.0602259395
2 ^3Ag -198.0149834588
3 ^3Ag -197.8906091998
1 ^1B3u -198.4542786887
2 ^1B3u -198.1277946631
3 ^1B3u -197.8567802072
1 ^3B3u -198.5121394284
2 ^3B3u -198.1592232886
3 ^3B3u -197.8921309589
1 ^1B2u -198.4542786887
2 ^1B2u -198.1277946631
3 ^1B2u -197.8567802072
1 ^3B2u -198.5121394284
2 ^3B2u -198.1592232886
3 ^3B2u -197.8921309589
1 ^1B1g -197.9904568747
2 ^1B1g -197.9881062901
3 ^1B1g -197.7524708192
1 ^3B1g -198.0149850498
2 ^3B1g -197.9910341338
3 ^3B1g -197.7626245819
1 ^1B1u -198.1741891191
2 ^1B1u -198.1346370624
3 ^1B1u -198.0015183923
1 ^3B1u -198.2280962205
2 ^3B1u -198.1946288934
3 ^3B1u -198.1147267503
1 ^1B2g -198.2870871615
2 ^1B2g -198.1082273122
3 ^1B2g -198.0401877202
1 ^3B2g -198.3061483357
2 ^3B2g -198.1226642506
3 ^3B2g -198.0842924457
1 ^1B3g -198.2870871615
2 ^1B3g -198.1082273122
3 ^1B3g -198.0401877202
1 ^3B3g -198.3061483357
2 ^3B3g -198.1226642506
3 ^3B3g -198.0842924457
1 ^1Au -198.1741892263
2 ^1Au -198.1727798934
3 ^1Au -197.5641648932
1 ^3Au -198.1946294087
2 ^3Au -198.1716945673
3 ^3Au -197.5777553403
Total SCF energy: -198.5351673095
Total RSTAR energy: -199.0254135391
Total CC3 energy: -199.0365842208
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0375054 | 28.23196 | 227706.104 | 95.53 |
| ^1Ag | 2 | 1.1153197 | 30.34939 | 244784.371 | 88.49 |
| ^1Ag | 3 | 1.1633435 | 31.65619 | 255324.375 | 3.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9677720 | 26.33442 | 212401.400 | 99.24 |
| ^3Ag | 2 | 1.0123585 | 27.54768 | 222187.007 | 99.00 |
| ^3Ag | 3 | 1.1354578 | 30.89738 | 249204.181 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5718441 | 15.56067 | 125505.269 | 96.78 |
| ^1B3u | 2 | 0.8970062 | 24.40878 | 196870.095 | 95.54 |
| ^1B3u | 3 | 1.1682031 | 31.78842 | 256390.950 | 93.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5141511 | 13.99076 | 112843.133 | 99.00 |
| ^3B3u | 2 | 0.8660219 | 23.56565 | 190069.832 | 98.60 |
| ^3B3u | 3 | 1.1331358 | 30.83419 | 248694.555 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5718441 | 15.56067 | 125505.269 | 96.78 |
| ^1B2u | 2 | 0.8970062 | 24.40878 | 196870.095 | 95.54 |
| ^1B2u | 3 | 1.1682031 | 31.78842 | 256390.950 | 93.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5141511 | 13.99076 | 112843.133 | 99.00 |
| ^3B2u | 2 | 0.8660219 | 23.56565 | 190069.832 | 98.60 |
| ^3B2u | 3 | 1.1331358 | 30.83419 | 248694.555 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0366625 | 28.20902 | 227521.127 | 96.60 |
| ^1B1g | 2 | 1.0375053 | 28.23196 | 227706.100 | 94.62 |
| ^1B1g | 3 | 1.1633391 | 31.65607 | 255323.419 | 2.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0123598 | 27.54771 | 222187.297 | 99.00 |
| ^3B1g | 2 | 1.0341661 | 28.14109 | 226973.225 | 97.96 |
| ^3B1g | 3 | 1.1219572 | 30.53001 | 246241.143 | 13.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8527708 | 23.20507 | 187161.562 | 96.37 |
| ^1B1u | 2 | 0.8928278 | 24.29508 | 195953.048 | 96.07 |
| ^1B1u | 3 | 1.0231328 | 27.84086 | 224551.684 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7997794 | 21.76311 | 175531.298 | 99.07 |
| ^3B1u | 2 | 0.8326493 | 22.65754 | 182745.393 | 98.91 |
| ^3B1u | 3 | 0.9110902 | 24.79203 | 199961.181 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7395412 | 20.12394 | 162310.541 | 96.03 |
| ^1B2g | 2 | 0.9181728 | 24.98475 | 201515.637 | 95.19 |
| ^1B2g | 3 | 0.9841042 | 26.77884 | 215985.894 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.7210476 | 19.62070 | 158251.647 | 98.81 |
| ^3B2g | 2 | 0.9042793 | 24.60669 | 198466.362 | 98.63 |
| ^3B2g | 3 | 0.9405886 | 25.59472 | 206435.336 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7395412 | 20.12394 | 162310.541 | 96.03 |
| ^1B3g | 2 | 0.9181728 | 24.98475 | 201515.637 | 95.19 |
| ^1B3g | 3 | 0.9841042 | 26.77884 | 215985.894 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.7210476 | 19.62070 | 158251.647 | 98.81 |
| ^3B3g | 2 | 0.9042793 | 24.60669 | 198466.362 | 98.63 |
| ^3B3g | 3 | 0.9405886 | 25.59472 | 206435.336 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8527672 | 23.20498 | 187160.765 | 96.37 |
| ^1Au | 2 | 0.8542332 | 23.24487 | 187482.507 | 96.54 |
| ^1Au | 3 | 1.3299107 | 36.18871 | 291881.657 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8326517 | 22.65761 | 182745.926 | 98.91 |
| ^3Au | 2 | 0.8553928 | 23.27642 | 187737.022 | 98.78 |
| ^3Au | 3 | 1.2681785 | 34.50889 | 278333.002 | 0.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9990788609
2 ^1Ag -197.9212645521
3 ^1Ag -197.8732407600
1 ^3Ag -198.0688122233
2 ^3Ag -198.0242257196
3 ^3Ag -197.9011264155
1 ^1B3u -198.4647401361
2 ^1B3u -198.1395780590
3 ^1B3u -197.8683810839
1 ^3B3u -198.5224330709
2 ^3B3u -198.1705623386
3 ^3B3u -197.9034484435
1 ^1B2u -198.4647401361
2 ^1B2u -198.1395780590
3 ^1B2u -197.8683810839
1 ^3B2u -198.5224330709
2 ^3B2u -198.1705623386
3 ^3B2u -197.9034484435
1 ^1B1g -197.9999216775
2 ^1B1g -197.9990788793
3 ^1B1g -197.8732451157
1 ^3B1g -198.0242243969
2 ^3B1g -198.0024181055
3 ^3B1g -197.9146270083
1 ^1B1u -198.1838133910
2 ^1B1u -198.1437564308
3 ^1B1u -198.0134514584
1 ^3B1u -198.2368047732
2 ^3B1u -198.2039349348
3 ^3B1u -198.1254940332
1 ^1B2g -198.2970429763
2 ^1B2g -198.1184114112
3 ^1B2g -198.0524800680
1 ^3B2g -198.3155366559
2 ^3B2g -198.1323049287
3 ^3B2g -198.0959956137
1 ^1B3g -198.2970429763
2 ^1B3g -198.1184114112
3 ^1B3g -198.0524800680
1 ^3B3g -198.3155366559
2 ^3B3g -198.1323049287
3 ^3B3g -198.0959956137
1 ^1Au -198.1838170213
2 ^1Au -198.1823510593
3 ^1Au -197.7066735262
1 ^3Au -198.2039325093
2 ^3Au -198.1811914016
3 ^3Au -197.7684057380
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8070.650 2282.778
Date and time (Linux) : Wed Oct 9 12:20:54 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 14 minutes 31 seconds
Total wall time used in DALTON: 38 minutes 3 seconds
Date and time (Linux) : Wed Oct 9 12:20:54 2019
Host name : nazare086.cluster
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