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BSE-PES/Data/diatomics/F2/TZ/f2_f2-27.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:09:58 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.35000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.391745 0.000000 1.000000 0.000000
IC 19.391745 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26061.55 MHz ( 0.869320 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.35 seconds
Total CPU time used in HERMIT: 0.37 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.385499 -1.779386 -0.793208
Huckel EHT eigenvalues for symmetry : 2
-0.798092
Huckel EHT eigenvalues for symmetry : 3
-0.798092
Huckel EHT eigenvalues for symmetry : 5
-26.385199 -1.458405 -0.568703
Huckel EHT eigenvalues for symmetry : 6
-0.661908
Huckel EHT eigenvalues for symmetry : 7
-0.661908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:09:58 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.632368423 1.88D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001883
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.744544525 4.01D-01 -1.12D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000359
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.749893967 8.39D-02 -5.35D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001964
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.750419099 2.81D-02 -5.25D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001239
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.750458973 6.20D-03 -3.99D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001473
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.750460888 5.83D-04 -1.91D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001424
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.750460909 6.38D-05 -2.12D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001426
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.750460909 5.31D-06 -3.14D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001426
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.750460909 4.11D-07 -2.27D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.750460909293 4.11D-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 -26.43046850 -1.75633976 -0.74374952 0.68309140 0.95573691
2.09563709 2.33322636 3.21206847 3.85322065 6.85346385
7.16437802 8.70592540 8.86158355 9.55538289 13.31879299
21.99676393
2 B3u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073
7.31912429 8.68374306 8.86391384
3 B2u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073
7.31912429 8.68374306 8.86391384
4 B1g 2.09563709 7.16437802 8.70592540
5 B1u -26.43023677 -1.50158023 0.08076401 0.77287310 1.21568242
2.31648679 3.20421284 3.43191783 5.19631305 7.41662942
8.21010908 8.84969027 9.15190996 11.23736068 14.49278348
22.31559199
6 B2g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093
7.71556182 9.00915823 9.38490970
7 B3g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093
7.71556182 9.00915823 9.38490970
8 Au 2.31648679 7.41662942 8.84969027
E(LUMO) : 0.08076401 au (symmetry 5)
- E(HOMO) : -0.66813678 au (symmetry 6)
------------------------------------------
gap : 0.74890079 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.156 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.750460909293
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -228.750460909293
@ Final gradient norm: 0.000000411218
Date and time (Linux) : Wed Oct 9 10:09:58 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0028 0.0039 0.0356 0.0024 -0.0000 0.0649
2 F :s -0.0119 0.6625 0.1659 -0.2118 0.0392 -0.0000 0.4432
3 F :s 0.0039 0.0028 -0.0063 -0.5126 0.1158 0.0000 0.0076
4 F :s 0.0013 -0.0342 0.0831 2.0642 -0.2229 0.0000 -0.2436
5 F :pz -0.0018 -0.0780 0.6217 -0.0576 -0.0852 0.0000 -0.3354
6 F :pz 0.0006 -0.0180 0.0357 -0.1320 -1.0619 -0.0000 -0.1615
7 F :pz 0.0006 0.0141 -0.0067 0.2117 0.9917 -0.0000 0.3739
8 F :dxx 0.0009 -0.0001 0.0007 -0.0511 0.0083 0.0052 0.0020
9 F :dyy 0.0009 -0.0001 0.0007 -0.0511 0.0083 -0.0052 0.0020
10 F :dzz 0.0008 0.0018 -0.0042 -0.0533 0.0164 0.0000 -0.0166
11 F :dxx 0.0016 0.0003 -0.0012 -0.3614 0.0648 -0.3483 0.1654
12 F :dyy 0.0016 0.0003 -0.0012 -0.3614 0.0648 0.3483 0.1654
13 F :dzz 0.0015 0.0100 -0.0246 -0.3780 0.1440 -0.0000 -0.3650
14 F :fxxz 0.0001 0.0016 -0.0031 0.0126 0.0681 0.0061 0.0164
15 F :fyyz 0.0001 0.0016 -0.0031 0.0126 0.0681 -0.0061 0.0164
16 F :fzzz 0.0001 -0.0002 0.0002 0.0097 0.0705 0.0000 0.0106
Orbital 8 9 10 11 12 13
1 F :s -0.6461 0.0762 0.2274 0.0000 -0.0000 0.0584
2 F :s -2.9667 0.2700 0.7722 0.0000 -0.0000 0.2234
3 F :s 0.9786 -0.0577 -0.2955 -0.0000 0.0000 -0.1023
4 F :s -0.7273 0.0337 -0.0398 -0.0000 0.0000 0.0050
5 F :pz 0.0590 2.4586 -0.2136 -0.0000 0.0000 -0.1292
6 F :pz -0.1032 -3.9804 0.9865 0.0000 -0.0000 2.7077
7 F :pz 0.0691 -0.0967 -0.1447 -0.0000 0.0000 -0.4072
8 F :dxx 0.1382 -0.0131 -0.0724 -0.0176 0.4073 0.1491
9 F :dyy 0.1382 -0.0131 -0.0724 0.0176 -0.4073 0.1491
10 F :dzz 0.1396 -0.0064 -0.0280 0.0000 0.0000 -0.3547
11 F :dxx 0.8452 0.0309 -0.1166 -0.0055 -0.1948 -0.1612
12 F :dyy 0.8452 0.0309 -0.1166 0.0055 0.1948 -0.1612
13 F :dzz 0.6641 -0.1590 -0.1387 -0.0000 0.0000 0.1507
14 F :fxxz -0.0005 0.2773 0.1477 -0.3510 -0.0196 -0.4331
15 F :fyyz -0.0005 0.2773 0.1477 0.3510 0.0196 -0.4331
16 F :fzzz 0.0056 0.2791 -0.2950 -0.0000 0.0000 -0.4120
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543
2 F :px 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523
3 F :px -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204
4 F :dxz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085
5 F :dxz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609
6 F :fxxx -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276
7 F :fxyy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276
8 F :fxzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306
Orbital 8
1 F :px 0.0560
2 F :px 3.2126
3 F :px -0.4239
5 F :dxz 0.0206
6 F :fxxx -0.5313
7 F :fxyy -0.5313
8 F :fxzz -0.5815
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543
2 F :py 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523
3 F :py -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204
4 F :dyz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085
5 F :dyz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609
6 F :fxxy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276
7 F :fyyy -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276
8 F :fyzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306
Orbital 8
1 F :py 0.0560
2 F :py 3.2126
3 F :py -0.4239
5 F :dyz 0.0206
6 F :fxxy -0.5313
7 F :fyyy -0.5313
8 F :fyzz -0.5815
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0104 0.0353 0.8147
2 F :dxy 0.6966 0.0110 -0.3896
3 F :fxyz -0.0121 0.7019 -0.0392
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0007 0.0024 0.0520 -0.0937 0.0000 -0.1673
2 F :s -0.0121 0.7207 -0.2112 -0.0068 -0.5410 0.0000 -0.6036
3 F :s 0.0040 0.0043 -0.0094 -0.2765 -0.6592 -0.0000 -0.2057
4 F :s 0.0002 0.0151 -0.2223 0.6654 4.8175 -0.0000 2.8408
5 F :pz -0.0018 0.0911 0.7314 -0.2867 0.0480 0.0000 -0.9949
6 F :pz 0.0011 -0.0076 -0.0550 -0.6140 0.5057 0.0000 1.4680
7 F :pz 0.0010 -0.0161 0.3115 1.0978 -2.0428 0.0000 -1.2438
8 F :dxx 0.0009 0.0013 -0.0029 -0.0336 -0.0452 -0.0010 -0.0016
9 F :dyy 0.0009 0.0013 -0.0029 -0.0336 -0.0452 0.0010 -0.0016
10 F :dzz 0.0009 -0.0006 0.0013 -0.0254 -0.0583 0.0000 0.0012
11 F :dxx 0.0018 0.0026 -0.0057 -0.1714 -0.5110 0.3621 -0.4466
12 F :dyy 0.0018 0.0026 -0.0057 -0.1714 -0.5110 -0.3621 -0.4466
13 F :dzz 0.0015 -0.0014 0.0025 -0.2311 -0.5022 -0.0000 0.3602
14 F :fxxz 0.0000 0.0001 0.0047 0.0401 -0.0335 0.0029 -0.1089
15 F :fyyz 0.0000 0.0001 0.0047 0.0401 -0.0335 -0.0029 -0.1089
16 F :fzzz 0.0000 0.0007 0.0053 0.0422 -0.0314 -0.0000 -0.0987
Orbital 8 9 10 11 12
1 F :s -0.5930 -0.1499 0.0000 0.0069 -0.0000
2 F :s -2.7410 -0.7629 0.0000 -0.0938 -0.0000
3 F :s 1.1047 0.2103 -0.0000 0.0642 -0.0000
4 F :s -2.2608 -0.2416 -0.0000 -0.5567 0.0000
5 F :pz -0.5954 2.4015 -0.0000 0.4688 0.0000
6 F :pz 0.8535 -4.1214 0.0000 0.3757 -0.0000
7 F :pz 0.7059 -0.4100 0.0000 -0.0137 -0.0000
8 F :dxx 0.1457 0.0119 0.0319 -0.1134 0.4106
9 F :dyy 0.1457 0.0119 -0.0319 -0.1134 -0.4106
10 F :dzz 0.1307 0.0336 0.0000 0.2560 -0.0000
11 F :dxx 0.9549 0.1181 -0.0050 0.1569 -0.2156
12 F :dyy 0.9549 0.1181 0.0050 0.1569 0.2156
13 F :dzz 0.8160 0.6364 -0.0000 0.0296 -0.0000
14 F :fxxz -0.0625 0.2023 -0.3543 0.0651 0.0324
15 F :fyyz -0.0625 0.2023 0.3543 0.0651 -0.0324
16 F :fzzz -0.0651 0.3089 -0.0000 -0.2785 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110
2 F :px -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937
3 F :px 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366
4 F :dxz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480
5 F :dxz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990
6 F :fxxx 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275
7 F :fxyy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275
8 F :fxzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002
Orbital 8
1 F :px 0.1434
2 F :px -1.5533
3 F :px 0.0614
4 F :dxz -0.7324
5 F :dxz 0.5514
6 F :fxxx 0.2841
7 F :fxyy 0.2841
8 F :fxzz 0.0379
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110
2 F :py -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937
3 F :py 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366
4 F :dyz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480
5 F :dyz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990
6 F :fxxy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275
7 F :fyyy 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275
8 F :fyzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002
Orbital 8
1 F :py 0.1434
2 F :py -1.5533
3 F :py 0.0614
4 F :dyz -0.7324
5 F :dyz 0.5514
6 F :fxxy 0.2841
7 F :fyyy 0.2841
8 F :fyzz 0.0379
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0019 -0.0638 -0.8213
2 F :dxy 0.7241 0.0100 0.4312
3 F :fxyz 0.0058 0.7087 -0.0647
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:09:58 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.3099553483511670
Iter. 1: Coupled cluster CC2 energy : -199.3099358395935781
Iter. 2: Coupled cluster CC2 energy : -199.3169264047276670
Iter. 3: Coupled cluster CC2 energy : -199.3181846697192441
Iter. 4: Coupled cluster CC2 energy : -199.3181234734208545
Iter. 5: Coupled cluster CC2 energy : -199.3181140888893310
Iter. 6: Coupled cluster CC2 energy : -199.3181231883816338
Iter. 7: Coupled cluster CC2 energy : -199.3181229631904330
Iter. 8: Coupled cluster CC2 energy : -199.3181228678991772
Iter. 9: Coupled cluster CC2 energy : -199.3181228696367384
CC2 energy converged to within 0.10D-07 is -199.318122869637
Final 2-norm of the CC vector function: 8.86068063D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7504609093
Total MP2 energy: -199.3099553484
Total CC2 energy: -199.3181228696
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9756502727 26.5487944240
2 1.0842878594 29.5049735359
3 1.1093224655 30.1861998206
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.342472596974204
@@ 1 2 -198.233835010251937
@@ 1 3 -198.208800404170091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0671 %
Double Excitation Contribution : 8.9329 %
||T1||/||T2|| : 3.1929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.191441 |
| 5 5 | 1 2 | 68 | | 0.919064 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.147639 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.161999 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.063559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190858
Printed all double excitations greater than 0.059776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9138 %
Double Excitation Contribution : 4.0862 %
||T1||/||T2|| : 4.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.914697 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.064754 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.065776 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.057118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5013 %
Double Excitation Contribution : 8.4987 %
||T1||/||T2|| : 3.2812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.308131 |
| 2 2 | 1 1 | 40 | | 0.473237 |
| 3 3 | 1 1 | 47 | | 0.473237 |
| 6 6 | 1 1 | 82 | | -0.426200 |
| 7 7 | 1 1 | 89 | | -0.426200 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.094237 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.094237 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.129127 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.129127 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.070047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.191313
Printed all double excitations greater than 0.058305
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8892345443 24.1973028376
2 1.0049439968 27.3459172075
3 1.0585081057 28.8034707544
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.428888325339983
@@ 1 2 -198.313178872795476
@@ 1 3 -198.259614763905518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6885 %
Double Excitation Contribution (+/-): 0.2552 % / 1.0562 %
||T1||/||T2|| : 8.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961277 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.048451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1756 %
Double Excitation Contribution (+/-): 0.3722 % / 0.4522 %
||T1||/||T2|| : 10.9680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.378465 |
| 2 2 | 1 1 | 40 | | -0.505763 |
| 3 3 | 1 1 | 47 | | -0.505759 |
| 6 6 | 1 1 | 82 | | -0.386672 |
| 7 7 | 1 1 | 89 | | -0.386674 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.023450 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.023450 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.026047 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.026047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.3878 % / 0.7603 %
||T1||/||T2|| : 9.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.606325 |
| 3 3 | 1 1 | 47 | | 0.606356 |
| 6 6 | 1 1 | 82 | | -0.353827 |
| 7 7 | 1 1 | 89 | | 0.353834 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.034291 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.034293 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.038527 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.038534 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.025864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1695321278 4.6132038655
2 0.9335815551 25.4040463862
3 0.9797207636 26.6595581173
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.148590741835505
@@ 2 2 -198.384541314573113
@@ 2 3 -198.338402106017270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4828 %
Double Excitation Contribution : 4.5172 %
||T1||/||T2|| : 4.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.969354 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.145601 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.043091 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.047070 |
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.044596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7818 %
Double Excitation Contribution : 6.2182 %
||T1||/||T2|| : 3.8835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.960407 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.052965 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.134217 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.055539 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.074685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193682
Printed all double excitations greater than 0.049872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0642 %
Double Excitation Contribution : 6.9358 %
||T1||/||T2|| : 3.6630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.962350 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.065775 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.062921 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053620 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.176333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052672
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1229893923 3.3467116085
2 0.9089319121 24.7332954803
3 0.9580771009 26.0706040944
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.195133477305006
@@ 2 2 -198.409190957557769
@@ 2 3 -198.360045768771215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7546 %
Double Excitation Contribution (+/-): 0.2892 % / 0.9562 %
||T1||/||T2|| : 8.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.983923 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.061250 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4370 %
Double Excitation Contribution (+/-): 0.5336 % / 1.0294 %
||T1||/||T2|| : 7.9361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.403327 |
| 5 6 | 2 1 | 53 | | 0.895969 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.049911 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.050137 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.025871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4306 %
Double Excitation Contribution (+/-): 1.4269 % / 2.1425 %
||T1||/||T2|| : 5.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.898188 |
| 5 6 | 2 1 | 53 | | -0.367399 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.085072 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.053335 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.055613 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.096151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196398
Printed all double excitations greater than 0.037786
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1695321278 4.6132038655
2 0.9335815551 25.4040463862
3 0.9797207636 26.6595581173
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.148590741835505
@@ 3 2 -198.384541314573141
@@ 3 3 -198.338402106017242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4828 %
Double Excitation Contribution : 4.5172 %
||T1||/||T2|| : 4.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.969354 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.145601 |
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.044596 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.047070 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.043091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7818 %
Double Excitation Contribution : 6.2182 %
||T1||/||T2|| : 3.8835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.960407 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.134217 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.052965 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.074685 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.055539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193682
Printed all double excitations greater than 0.049872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0642 %
Double Excitation Contribution : 6.9358 %
||T1||/||T2|| : 3.6630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962350 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.065775 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.176333 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053620 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.062921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052672
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1229893923 3.3467116085
2 0.9089319121 24.7332954803
3 0.9580771009 26.0706040944
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.195133477305006
@@ 3 2 -198.409190957557769
@@ 3 3 -198.360045768771215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7546 %
Double Excitation Contribution (+/-): 0.2892 % / 0.9562 %
||T1||/||T2|| : 8.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.983923 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.061250 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4370 %
Double Excitation Contribution (+/-): 0.5336 % / 1.0294 %
||T1||/||T2|| : 7.9361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.403327 |
| 5 7 | 2 1 | 56 | | 0.895969 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.049911 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.050137 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.025871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4306 %
Double Excitation Contribution (+/-): 1.4269 % / 2.1425 %
||T1||/||T2|| : 5.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.898188 |
| 5 7 | 2 1 | 56 | | -0.367399 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.085072 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.053335 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.055613 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.096151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196398
Printed all double excitations greater than 0.037786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0920291622 29.7156251021
2 1.0948834679 29.7932947088
3 1.1206594141 30.4946938869
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.226093707399201
@@ 4 2 -198.223239401785065
@@ 4 3 -198.197463455489725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4141 %
Double Excitation Contribution : 4.5859 %
||T1||/||T2|| : 4.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.663392 |
| 3 2 | 1 1 | 10 | | -0.663392 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.103742 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.103742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2821 %
Double Excitation Contribution : 5.7179 %
||T1||/||T2|| : 4.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.679864 |
| 3 2 | 1 1 | 10 | | -0.679864 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.115481 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.115481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194198
Printed all double excitations greater than 0.047824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6015 %
Double Excitation Contribution : 6.3985 %
||T1||/||T2|| : 3.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.681899 |
| 7 6 | 1 1 | 30 | | 0.681899 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.105521 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.105521 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.068583 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.068583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.193496
Printed all double excitations greater than 0.050590
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0585071848 28.8034456953
2 1.0921398918 29.7186382081
3 1.1140620622 30.3151708073
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.259615684810996
@@ 4 2 -198.225982977788391
@@ 4 3 -198.204060807472047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.3878 % / 0.7603 %
||T1||/||T2|| : 9.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.606337 |
| 3 2 | 1 1 | 10 | | -0.606337 |
| 6 7 | 1 1 | 37 | | -0.353838 |
| 7 6 | 1 1 | 30 | | -0.353838 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.034291 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.034291 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.038530 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.038530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0934 %
Double Excitation Contribution (+/-): 0.6806 % / 1.2259 %
||T1||/||T2|| : 7.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.675040 |
| 3 2 | 1 1 | 10 | | 0.675040 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.047989 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.047989 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.053185 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.053185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198084
Printed all double excitations greater than 0.027616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2353 %
Double Excitation Contribution (+/-): 1.5551 % / 2.2096 %
||T1||/||T2|| : 5.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.328380 |
| 3 2 | 1 1 | 10 | | -0.328380 |
| 6 7 | 1 1 | 37 | | 0.610299 |
| 7 6 | 1 1 | 30 | | 0.610299 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.053122 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.053122 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.053074 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.056996 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.053074 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.056996 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.056871 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.056871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038806
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5611770244 15.2704036215
2 0.9760607222 26.5599633232
3 1.0402258311 28.3059847562
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.756945845208065
@@ 5 2 -198.342062147468994
@@ 5 3 -198.277897038499532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8604 %
Double Excitation Contribution : 3.1396 %
||T1||/||T2|| : 5.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.930295 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.086874 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.042020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8644 %
Double Excitation Contribution : 5.1356 %
||T1||/||T2|| : 4.2979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.687471 |
| 3 7 | 1 1 | 90 | | 0.687471 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.100008 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.100008 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.067286 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.067286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0656 %
Double Excitation Contribution : 6.9344 %
||T1||/||T2|| : 3.6634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.578077 |
| 3 7 | 1 1 | 90 | | 0.578077 |
| 5 1 | 1 2 | 15 | | -0.238637 |
| 5 1 | 2 3 | 30 | | -0.380375 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.110467 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.110467 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.068017 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061673 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192941
Printed all double excitations greater than 0.052667
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2564720893 6.9789605619
2 0.9154888779 24.9117195970
3 0.9523052680 25.9135445314
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.061650780306962
@@ 5 2 -198.402633991719199
@@ 5 3 -198.365817601686729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5236 %
Double Excitation Contribution (+/-): 0.1237 % / 0.3527 %
||T1||/||T2|| : 14.4534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.984457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.016108 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.013805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5661 %
Double Excitation Contribution (+/-): 0.6168 % / 0.8171 %
||T1||/||T2|| : 8.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.674958 |
| 3 7 | 1 1 | 90 | | 0.674958 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.044936 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.044936 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.038834 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.038834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1953 %
Double Excitation Contribution (+/-): 0.6916 % / 1.1131 %
||T1||/||T2|| : 7.3765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.695195 |
| 3 7 | 1 1 | 90 | | -0.695195 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.047952 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.047952 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | 0.026990 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | -0.026990 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.044350 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.044350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026867
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2928187423 7.9680033015
2 0.8538867990 23.2354417582
3 1.0511259899 28.6025931633
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.025304127305276
@@ 6 2 -198.464236070682716
@@ 6 3 -198.266996879771000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0422 %
Double Excitation Contribution : 5.9578 %
||T1||/||T2|| : 3.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.962541 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.178935 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.049269 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.050945 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.059681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193951
Printed all double excitations greater than 0.048817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4599 %
Double Excitation Contribution : 5.5401 %
||T1||/||T2|| : 4.1292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.966694 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.140888 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.059576 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.062642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194381
Printed all double excitations greater than 0.047075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5248 %
Double Excitation Contribution : 6.4752 %
||T1||/||T2|| : 3.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.245714 |
| 5 2 | 2 1 | 23 | | 0.930873 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.074155 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.060896 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.143547 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.055164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193416
Printed all double excitations greater than 0.050893
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2573186847 7.0019975942
2 0.8334004053 22.6779786296
3 1.0363534125 28.2006108853
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.060804184921409
@@ 6 2 -198.484722464327405
@@ 6 3 -198.281769457118287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5450 %
Double Excitation Contribution (+/-): 0.2845 % / 1.1705 %
||T1||/||T2|| : 8.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.983385 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.072863 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025132 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.7621 % / 1.2226 %
||T1||/||T2|| : 7.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.978859 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.067652 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.063240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5230 %
Double Excitation Contribution (+/-): 0.9001 % / 1.5769 %
||T1||/||T2|| : 6.2747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.356459 |
| 5 2 | 2 1 | 23 | | 0.912864 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.041124 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.034674 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.069390 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.067855 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.032152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031477
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2928187423 7.9680033015
2 0.8538867990 23.2354417582
3 1.0511259899 28.6025931633
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.025304127305276
@@ 7 2 -198.464236070682716
@@ 7 3 -198.266996879771000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0422 %
Double Excitation Contribution : 5.9578 %
||T1||/||T2|| : 3.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.962541 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.178935 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.049269 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.050945 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.059681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193951
Printed all double excitations greater than 0.048817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4599 %
Double Excitation Contribution : 5.5401 %
||T1||/||T2|| : 4.1292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.966694 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.140888 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.059576 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.062642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194381
Printed all double excitations greater than 0.047075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5248 %
Double Excitation Contribution : 6.4752 %
||T1||/||T2|| : 3.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.245714 |
| 5 3 | 2 1 | 26 | | 0.930873 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.074155 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.060896 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.143547 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.055164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193416
Printed all double excitations greater than 0.050893
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2573186847 7.0019975942
2 0.8334004053 22.6779786296
3 1.0363534125 28.2006108853
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.060804184921409
@@ 7 2 -198.484722464327405
@@ 7 3 -198.281769457118287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5450 %
Double Excitation Contribution (+/-): 0.2845 % / 1.1705 %
||T1||/||T2|| : 8.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.983385 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.072863 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025132 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.7621 % / 1.2226 %
||T1||/||T2|| : 7.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.978859 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.067652 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.063240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5230 %
Double Excitation Contribution (+/-): 0.9001 % / 1.5769 %
||T1||/||T2|| : 6.2747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.356459 |
| 5 3 | 2 1 | 26 | | 0.912864 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.041124 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.034674 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.069390 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.067855 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.032152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031477
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9749329396 26.5292747977
2 0.9760615573 26.5599860490
3 1.2372292376 33.6667201399
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.343189930062238
@@ 8 2 -198.342061312309937
@@ 8 3 -198.080893632045644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0671 %
Double Excitation Contribution : 4.9329 %
||T1||/||T2|| : 4.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.687735 |
| 3 6 | 1 1 | 30 | | 0.687855 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.099437 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.099419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8643 %
Double Excitation Contribution : 5.1357 %
||T1||/||T2|| : 4.2979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.687474 |
| 3 6 | 1 1 | 30 | | 0.687468 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.100006 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.100005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0991 %
Double Excitation Contribution : 6.9009 %
||T1||/||T2|| : 3.6730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | -0.681755 |
| 7 2 | 1 1 | 10 | | -0.681650 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.057047 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.057056 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.123918 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.123937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052539
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9523055123 25.9135511798
2 0.9753973647 26.5419124482
3 1.2220430691 33.2534834748
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.365817357359816
@@ 8 2 -198.342725504938159
@@ 8 3 -198.096079800522972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1954 %
Double Excitation Contribution (+/-): 0.6916 % / 1.1131 %
||T1||/||T2|| : 7.3765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695198 |
| 3 6 | 1 1 | 30 | | 0.695193 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.047950 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.047951 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.044348 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.044349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9319 %
Double Excitation Contribution (+/-): 0.7891 % / 1.2790 %
||T1||/||T2|| : 6.8815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.698106 |
| 3 6 | 1 1 | 30 | | 0.698108 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.050492 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.050492 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.046759 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.046760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9233 %
Double Excitation Contribution (+/-): 1.2290 % / 1.8477 %
||T1||/||T2|| : 5.6127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | -0.694218 |
| 7 2 | 1 1 | 10 | | -0.694133 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.058531 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.064251 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.058543 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.064265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035081
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3181228696367384
Iter. 1: Coupled cluster CCSD energy : -199.3009120970461083
Iter. 2: Coupled cluster CCSD energy : -199.3099782909488340
Iter. 3: Coupled cluster CCSD energy : -199.3130130534212299
Iter. 4: Coupled cluster CCSD energy : -199.3132707750416728
Iter. 5: Coupled cluster CCSD energy : -199.3133277009503388
Iter. 6: Coupled cluster CCSD energy : -199.3133107649370857
Iter. 7: Coupled cluster CCSD energy : -199.3133048265696061
Iter. 8: Coupled cluster CCSD energy : -199.3133018242971559
Iter. 9: Coupled cluster CCSD energy : -199.3133012257304131
Iter. 10: Coupled cluster CCSD energy : -199.3133010231548212
Iter. 11: Coupled cluster CCSD energy : -199.3133009377826568
Iter. 12: Coupled cluster CCSD energy : -199.3133009356252217
CCSD energy converged to within 0.10D-07 is -199.313300935625
Final 2-norm of the CC vector function: 4.48259876D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7504609093
Total RSTAR energy: -199.3181228696
Total CCSD energy: -199.3133009356
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4988046158 13.5731640454
2 0.8752216461 23.8159924812
3 1.0439795285 28.4081280577
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.814496319854669
@@ 1 2 -198.438079289513439
@@ 1 3 -198.269321407113694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4585 %
Double Excitation Contribution : 99.5415 %
||T1||/||T2|| : 0.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.015309 |
| 3 3 | 1 1 | 47 | | -0.015309 |
| 5 5 | 1 2 | 68 | | -0.051916 |
| 6 6 | 1 1 | 82 | | 0.024402 |
| 7 7 | 1 1 | 89 | | 0.024402 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.590815 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.590815 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.348244 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.348244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.013543
Printed all double excitations greater than 0.199541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.5142 %
Double Excitation Contribution : 41.4858 %
||T1||/||T2|| : 1.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.747662 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.538919 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.153765 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.153765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.152989
Printed all double excitations greater than 0.128819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9103 %
Double Excitation Contribution : 28.0897 %
||T1||/||T2|| : 1.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.672928 |
| 1 1 | 2 3 | 28 | | -0.170073 |
| 5 5 | 1 2 | 68 | | 0.430633 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.169254 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.399369 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.108915 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.108915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.169600
Printed all double excitations greater than 0.105999
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8774891769 23.8776951323
2 0.9982724614 27.1643754922
3 1.0548675255 28.7044055273
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.435811758741977
@@ 1 2 -198.315028474269013
@@ 1 3 -198.258433410115146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1124 %
Double Excitation Contribution (+/-): 0.2084 % / 1.6792 %
||T1||/||T2|| : 7.2096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.959571 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.067354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9689 %
Double Excitation Contribution (+/-): 0.3191 % / 0.7120 %
||T1||/||T2|| : 9.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.392272 |
| 2 2 | 1 1 | 40 | | -0.492295 |
| 3 3 | 1 1 | 47 | | -0.492295 |
| 6 6 | 1 1 | 82 | | -0.397161 |
| 7 7 | 1 1 | 89 | | -0.397161 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.021050 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.021050 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.028866 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.028866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8316 %
Double Excitation Contribution (+/-): 0.2221 % / 0.9464 %
||T1||/||T2|| : 9.1970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.568497 |
| 3 3 | 1 1 | 47 | | 0.568501 |
| 6 6 | 1 1 | 82 | | -0.411633 |
| 7 7 | 1 1 | 89 | | 0.411636 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.022755 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.022755 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.037201 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.037201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021619
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648413194 4.4855604752
2 0.9201070560 25.0373866154
3 0.9471109599 25.7722002194
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.148459616249085
@@ 2 2 -198.393193879614529
@@ 2 3 -198.366189975720374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2149 %
Double Excitation Contribution : 6.7851 %
||T1||/||T2|| : 3.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.957331 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.206928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193096
Printed all double excitations greater than 0.052097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1595 %
Double Excitation Contribution : 84.8405 %
||T1||/||T2|| : 0.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.118838 |
| 5 6 | 1 1 | 52 | | 0.149750 |
| 5 6 | 2 1 | 53 | | -0.324446 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.189111 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.872557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.077871
Printed all double excitations greater than 0.184218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0135 %
Double Excitation Contribution : 6.9865 %
||T1||/||T2|| : 3.6487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.305408 |
| 5 6 | 2 1 | 53 | | 0.903684 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058071 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.125572 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.109204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 9.12825367D-01 1.84607201D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.12825367D-01-1.84607201D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11958356
2 0.91282537
3 0.91282537
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00184607
3 -0.00184607
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1195573440 3.2533208219
2 0.8658130449 23.5599714185
3 0.9105110759 24.7762667126
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.193743591655561
@@ 2 2 -198.447487890736966
@@ 2 3 -198.402789859767324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4723 %
Double Excitation Contribution (+/-): 0.1875 % / 1.3402 %
||T1||/||T2|| : 8.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.981797 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.081919 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9253 %
Double Excitation Contribution (+/-): 2.8207 % / 80.2541 %
||T1||/||T2|| : 0.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.207854 |
| 1 2 | 4 1 | 25 | | -0.096143 |
| 5 6 | 1 1 | 52 | | 0.226334 |
| 5 6 | 2 1 | 53 | | -0.228584 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.855996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.082281
Printed all double excitations greater than 0.182291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3672 %
Double Excitation Contribution (+/-): 0.2937 % / 1.3391 %
||T1||/||T2|| : 7.7617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.514484 |
| 5 6 | 2 1 | 53 | | 0.836090 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.036157 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032494 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.029706 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.028139 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034122 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.028337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025556
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648413194 4.4855604752
2 0.9201070560 25.0373866154
3 0.9471109599 25.7722002194
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.148459616249085
@@ 3 2 -198.393193879614529
@@ 3 3 -198.366189975720374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2149 %
Double Excitation Contribution : 6.7851 %
||T1||/||T2|| : 3.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.957331 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.206928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193096
Printed all double excitations greater than 0.052097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1595 %
Double Excitation Contribution : 84.8405 %
||T1||/||T2|| : 0.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.118838 |
| 5 7 | 1 1 | 55 | | 0.149750 |
| 5 7 | 2 1 | 56 | | -0.324446 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.189111 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.872557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.077871
Printed all double excitations greater than 0.184218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0135 %
Double Excitation Contribution : 6.9865 %
||T1||/||T2|| : 3.6487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.305408 |
| 5 7 | 2 1 | 56 | | 0.903684 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058071 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.125572 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.109204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
2 9.12825367D-01 1.84607201D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.12825367D-01-1.84607201D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11958356
2 0.91282537
3 0.91282537
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00184607
3 -0.00184607
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1195573440 3.2533208219
2 0.8658130449 23.5599714185
3 0.9105110759 24.7762667126
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.193743591655590
@@ 3 2 -198.447487890736966
@@ 3 3 -198.402789859767324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4723 %
Double Excitation Contribution (+/-): 0.1875 % / 1.3402 %
||T1||/||T2|| : 8.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.981797 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.081919 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9253 %
Double Excitation Contribution (+/-): 2.8207 % / 80.2541 %
||T1||/||T2|| : 0.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.207854 |
| 1 3 | 4 1 | 28 | | -0.096143 |
| 5 7 | 1 1 | 55 | | 0.226334 |
| 5 7 | 2 1 | 56 | | -0.228584 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.855996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.082281
Printed all double excitations greater than 0.182291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3672 %
Double Excitation Contribution (+/-): 0.2937 % / 1.3391 %
||T1||/||T2|| : 7.7617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.514484 |
| 5 7 | 2 1 | 56 | | 0.836090 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.036157 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032494 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.029706 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.028139 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034122 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.028337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025556
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4923632815 13.3978864248
2 1.0125365647 27.5525214874
3 1.0923609432 29.7246533213
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.820937654088198
@@ 4 2 -198.300764370974235
@@ 4 3 -198.220939992427731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0897 %
Double Excitation Contribution : 99.9103 %
||T1||/||T2|| : 0.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.010288 |
| 3 2 | 1 1 | 10 | | 0.010288 |
| 6 7 | 1 1 | 37 | | -0.017294 |
| 7 6 | 1 1 | 30 | | -0.017294 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.859191 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.482452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.005991
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3889 %
Double Excitation Contribution : 95.6111 %
||T1||/||T2|| : 0.2143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.125506 |
| 3 2 | 1 1 | 10 | | 0.125506 |
| 6 7 | 1 1 | 37 | | 0.077781 |
| 7 6 | 1 1 | 30 | | 0.077781 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.451780 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.825705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.041899
Printed all double excitations greater than 0.195562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0029 %
Double Excitation Contribution : 3.9971 %
||T1||/||T2|| : 4.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.579986 |
| 3 2 | 1 1 | 10 | | -0.579986 |
| 6 7 | 1 1 | 37 | | 0.377652 |
| 7 6 | 1 1 | 30 | | -0.377652 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.079258 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.079258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.039986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4807930475 13.0830443411
2 0.9357970189 25.4643322246
3 1.0548643351 28.7043187121
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.832507888119778
@@ 4 2 -198.377503916695048
@@ 4 3 -198.258436600512908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3440 %
Double Excitation Contribution (+/-): 0.0944 % / 99.5615 %
||T1||/||T2|| : 0.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.017415 |
| 3 2 | 1 1 | 10 | | -0.017415 |
| 6 7 | 1 1 | 37 | | -0.035147 |
| 7 6 | 1 1 | 30 | | 0.035147 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.880685 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.436891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.011731
Printed all double excitations greater than 0.199656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6429 %
Double Excitation Contribution (+/-): 0.1054 % / 94.2517 %
||T1||/||T2|| : 0.2445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.144307 |
| 3 2 | 1 1 | 10 | | -0.144307 |
| 6 7 | 1 1 | 37 | | 0.083520 |
| 7 6 | 1 1 | 30 | | -0.083520 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.405270 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.843835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.047510
Printed all double excitations greater than 0.194275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8314 %
Double Excitation Contribution (+/-): 0.2226 % / 0.9461 %
||T1||/||T2|| : 9.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.568501 |
| 3 2 | 1 1 | 10 | | -0.568501 |
| 6 7 | 1 1 | 37 | | -0.411630 |
| 7 6 | 1 1 | 30 | | -0.411630 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.022784 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.022784 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.037173 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.037173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021621
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5580453087 15.1851853022
2 0.9676418230 26.3308734246
3 0.9865997726 26.8467454747
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.755255626902169
@@ 5 2 -198.345659112577408
@@ 5 3 -198.326701162989110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0554 %
Double Excitation Contribution : 4.9446 %
||T1||/||T2|| : 4.3845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.919278 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.120580 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.065039 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.065039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7773 %
Double Excitation Contribution : 68.2227 %
||T1||/||T2|| : 0.6825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.392312 |
| 3 7 | 1 1 | 90 | | 0.392312 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.554493 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.554493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.112743
Printed all double excitations greater than 0.165194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5564 %
Double Excitation Contribution : 79.4436 %
||T1||/||T2|| : 0.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.149330 |
| 3 7 | 1 1 | 90 | | -0.149330 |
| 5 1 | 1 2 | 15 | | 0.380387 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.587065 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.587065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.090678
Printed all double excitations greater than 0.178262
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421461238 6.5891312095
2 0.5293270073 14.4037205676
3 0.5313827628 14.4596605219
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.071154811833452
@@ 5 2 -198.783973928352822
@@ 5 3 -198.781918172797560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4620 %
Double Excitation Contribution (+/-): 0.1123 % / 0.4258 %
||T1||/||T2|| : 13.5967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.983665 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003846 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009474 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011321 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009010 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005874 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003901 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003622 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008568 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008568 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003161 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.002934 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003193 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013633 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003554 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003595 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003595 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012180 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005357 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004844 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005839 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005839 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008652 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005092 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003224 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003224 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010786 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010210 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005356 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006789 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004198 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003079 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004351 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003155 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005005 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006210 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003045 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003555 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.002946 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004000 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006853 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004000 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006853 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004351 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003155 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003804 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005005 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006210 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003045 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003555 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.002946 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005588 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003246 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.007403 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005552 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003792 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004976 |
| 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003147 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.002974 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003646 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005552 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003792 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004976 |
| 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003147 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.002974 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003646 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004007 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.002944 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003005 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003566 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003100 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005106 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004417 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006102 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003842 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005227 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003651 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004571 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004286 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003151 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003219 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006853 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008986 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004417 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006102 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003842 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005227 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003651 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004571 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004286 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003151 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003219 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006853 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008986 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003262 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003262 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007673 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003120 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003120 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004527 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004161 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009042 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003176 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004576 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003052 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003590 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005377 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003263 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004764 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005109 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003838 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003262 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003262 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003120 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007673 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003120 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004527 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004161 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009042 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003176 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004576 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003052 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003590 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005377 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003263 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004764 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005109 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.002934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4897 %
Double Excitation Contribution (+/-): 0.0898 % / 99.4205 %
||T1||/||T2|| : 0.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.041998 |
| 3 7 | 1 1 | 90 | | 0.041998 |
| 6 2 | 1 1 | 43 | | 0.022311 |
| 7 3 | 1 1 | 50 | | -0.022311 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696255 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.696255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.013996
Printed all double excitations greater than 0.199510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6881 %
Double Excitation Contribution (+/-): 0.0873 % / 99.2246 %
||T1||/||T2|| : 0.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.043742 |
| 3 7 | 1 1 | 90 | | -0.043742 |
| 5 1 | 1 2 | 15 | | -0.024940 |
| 5 1 | 1 3 | 29 | | -0.033115 |
| 6 2 | 1 1 | 43 | | 0.021493 |
| 7 3 | 1 1 | 50 | | 0.021493 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.695470 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.695470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.016590
Printed all double excitations greater than 0.199311
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749358273 7.4813844297
2 0.8158497573 22.2004012030
3 0.8691660369 23.6512109710
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.038365108325195
@@ 6 2 -198.497451178343908
@@ 6 3 -198.444134898774053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8443 %
Double Excitation Contribution : 12.1557 %
||T1||/||T2|| : 2.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.929722 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.302351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.187451
Printed all double excitations greater than 0.069730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3662 %
Double Excitation Contribution : 88.6338 %
||T1||/||T2|| : 0.3581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.120682 |
| 5 2 | 1 1 | 22 | | 0.298739 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.899700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.067428
Printed all double excitations greater than 0.188291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3565 %
Double Excitation Contribution : 5.6435 %
||T1||/||T2|| : 4.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.960419 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.124483 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.058622 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.056049 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052891 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.050453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194275
Printed all double excitations greater than 0.047512
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2493320739 6.7846708591
2 0.7425416468 20.2055860437
3 0.8450873229 22.9959958336
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.063968861712027
@@ 6 2 -198.570759288797774
@@ 6 3 -198.468213612753289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6989 %
Double Excitation Contribution (+/-): 0.1575 % / 2.1436 %
||T1||/||T2|| : 6.5159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.978461 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.120039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.030339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1120 %
Double Excitation Contribution (+/-): 2.0804 % / 74.8076 %
||T1||/||T2|| : 0.5483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.216942 |
| 1 6 | 4 1 | 56 | | -0.103377 |
| 5 2 | 1 1 | 22 | | 0.394895 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.827560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.096150
Printed all double excitations greater than 0.175372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2454 %
Double Excitation Contribution (+/-): 0.4419 % / 1.3127 %
||T1||/||T2|| : 7.4828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.968823 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.060971 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.031614 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.045638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749358273 7.4813844297
2 0.8158497573 22.2004012030
3 0.8691660369 23.6512109710
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.038365108325195
@@ 7 2 -198.497451178343908
@@ 7 3 -198.444134898774053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8443 %
Double Excitation Contribution : 12.1557 %
||T1||/||T2|| : 2.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.929722 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.302351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.187451
Printed all double excitations greater than 0.069730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3662 %
Double Excitation Contribution : 88.6338 %
||T1||/||T2|| : 0.3581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.120682 |
| 5 3 | 1 1 | 25 | | 0.298739 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.899700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.067428
Printed all double excitations greater than 0.188291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3565 %
Double Excitation Contribution : 5.6435 %
||T1||/||T2|| : 4.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.960419 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.124483 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.058622 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.056049 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052891 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.050453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194275
Printed all double excitations greater than 0.047512
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2493320739 6.7846708591
2 0.7425416468 20.2055860437
3 0.8450873229 22.9959958336
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.063968861712027
@@ 7 2 -198.570759288797774
@@ 7 3 -198.468213612753289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6989 %
Double Excitation Contribution (+/-): 0.1575 % / 2.1436 %
||T1||/||T2|| : 6.5159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.978461 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.120039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.030339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1120 %
Double Excitation Contribution (+/-): 2.0804 % / 74.8076 %
||T1||/||T2|| : 0.5483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.216942 |
| 1 7 | 4 1 | 59 | | -0.103377 |
| 5 3 | 1 1 | 25 | | 0.394895 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.827560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.096150
Printed all double excitations greater than 0.175372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2454 %
Double Excitation Contribution (+/-): 0.4419 % / 1.3127 %
||T1||/||T2|| : 7.4828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.968823 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.060971 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.031614 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.045638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5266261820 14.3302273724
2 0.9676420872 26.3308806136
3 0.9878042345 26.8795205494
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.786674753662197
@@ 8 2 -198.345658848384232
@@ 8 3 -198.325496701119278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1202 %
Double Excitation Contribution : 99.8798 %
||T1||/||T2|| : 0.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.020656 |
| 3 6 | 1 1 | 30 | | -0.020656 |
| 6 3 | 1 1 | 17 | | -0.011399 |
| 7 2 | 1 1 | 10 | | 0.011399 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697833 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.006933
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7748 %
Double Excitation Contribution : 68.2252 %
||T1||/||T2|| : 0.6824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.392297 |
| 3 6 | 1 1 | 30 | | 0.392297 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.554505 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.554505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.112738
Printed all double excitations greater than 0.165197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5656 %
Double Excitation Contribution : 4.4344 %
||T1||/||T2|| : 4.6423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.684640 |
| 3 6 | 1 1 | 30 | | 0.684640 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.090132 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.090132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5293265188 14.4037072753
2 0.8867882933 24.1307369610
3 0.9620150270 26.1777605162
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.783974416835974
@@ 8 2 -198.426512642356215
@@ 8 3 -198.351285908596651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4896 %
Double Excitation Contribution (+/-): 0.0897 % / 99.4206 %
||T1||/||T2|| : 0.0701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.041997 |
| 3 6 | 1 1 | 30 | | -0.041997 |
| 6 3 | 1 1 | 17 | | 0.022308 |
| 7 2 | 1 1 | 10 | | 0.022308 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696256 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.013995
Printed all double excitations greater than 0.199510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0553 %
Double Excitation Contribution (+/-): 0.1244 % / 90.8203 %
||T1||/||T2|| : 0.3155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.201327 |
| 3 6 | 1 1 | 30 | | -0.201327 |
| 6 3 | 1 1 | 17 | | 0.065765 |
| 7 2 | 1 1 | 10 | | -0.065765 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.648039 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.648039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.060184
Printed all double excitations greater than 0.190730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5859 %
Double Excitation Contribution (+/-): 0.3760 % / 1.0381 %
||T1||/||T2|| : 8.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.689088 |
| 3 6 | 1 1 | 30 | | 0.689088 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.044571 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.044571 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032477 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023783
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3133009356252217
Iter. 1: Coupled cluster CC3 energy : -199.3327215933998389
Iter. 2: Coupled cluster CC3 energy : -199.3313528955550566
Iter. 3: Coupled cluster CC3 energy : -199.3326436400681132
Iter. 4: Coupled cluster CC3 energy : -199.3327661029390470
Iter. 5: Coupled cluster CC3 energy : -199.3327319846528951
Iter. 6: Coupled cluster CC3 energy : -199.3327373876421404
Iter. 7: Coupled cluster CC3 energy : -199.3327368619719664
Iter. 8: Coupled cluster CC3 energy : -199.3327356528845939
Iter. 9: Coupled cluster CC3 energy : -199.3327360182702250
Iter. 10: Coupled cluster CC3 energy : -199.3327357732941891
Iter. 11: Coupled cluster CC3 energy : -199.3327358759467813
Iter. 12: Coupled cluster CC3 energy : -199.3327358826286684
CC3 energy converged to within 0.10D-07 is -199.332735882629
Final 2-norm of the CC vector function: 5.09413457D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7504609093
Total RSTAR energy: -199.3133009356
Total CC3 energy: -199.3327358826
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.043980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3403562705 9.2615652457
2 0.7500256001 20.4092347716
3 0.8737229639 23.7752112646
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.992379612096414
@@ 1 2 -198.582710282527898
@@ 1 3 -198.459012918696118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2739 %
Double Excitation Contribution : 99.7261 %
||T1||/||T2|| : 0.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010950 |
| 3 3 | 1 1 | 47 | | -0.010950 |
| 5 5 | 1 2 | 68 | | -0.040642 |
| 6 6 | 1 1 | 82 | | 0.018030 |
| 7 7 | 1 1 | 89 | | 0.018030 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.606098 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.606098 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.320694 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.320694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.010467
Printed all double excitations greater than 0.199726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.2262 %
Double Excitation Contribution : 75.7738 %
||T1||/||T2|| : 0.5654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.476026 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.582194 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.378198 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.378197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.098440
Printed all double excitations greater than 0.174096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3322 %
Double Excitation Contribution : 90.6678 %
||T1||/||T2|| : 0.3208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.066667 |
| 1 1 | 4 3 | 30 | | 0.064168 |
| 5 5 | 1 2 | 68 | | 0.277868 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.239734 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.239740 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.591010 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.410171 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.410169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.061097
Printed all double excitations greater than 0.190439
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.873723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333220 9.067375
2 0.345478 9.400931
3 0.756937 20.597313
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336775 9.164121
2 0.348759 9.490210
3 0.761151 20.711977
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336649 9.160698
2 0.348645 9.487114
3 0.761004 20.707969
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336654 9.160814
2 0.348649 9.487221
3 0.761008 20.708077
Converged root to diff. -0.000004 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.571728029258281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1008 %
Double Excitation Contribution : 99.8992 %
||T1||/||T2|| : 0.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009786 |
| 3 3 | 1 1 | 47 | | 0.009786 |
| 6 6 | 1 1 | 82 | | 0.018202 |
| 7 7 | 1 1 | 89 | | -0.018202 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.620261 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.620261 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.295603 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.295603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.006350
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2775 %
Double Excitation Contribution : 99.7225 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.011226 |
| 3 3 | 1 1 | 47 | | -0.011226 |
| 5 5 | 1 2 | 68 | | -0.040610 |
| 6 6 | 1 1 | 82 | | 0.018393 |
| 7 7 | 1 1 | 89 | | 0.018393 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.603814 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.603814 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.324601 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.324601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.010535
Printed all double excitations greater than 0.199722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4580 %
Double Excitation Contribution : 73.5420 %
||T1||/||T2|| : 0.5998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.497700 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.598900 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.353512 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.353513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.102875
Printed all double excitations greater than 0.171513
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347784 9.463686
2 0.359005 9.769031
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347525 9.456649
2 0.358766 9.762514
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347531 9.456806
2 0.358771 9.762662
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.973964643316094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1057 %
Double Excitation Contribution : 99.8943 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010157 |
| 3 3 | 1 1 | 47 | | 0.010157 |
| 6 6 | 1 1 | 82 | | 0.018662 |
| 7 7 | 1 1 | 89 | | -0.018662 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.616874 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.616874 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.301966 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.301966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.006503
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2831 %
Double Excitation Contribution : 99.7169 %
||T1||/||T2|| : 0.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.011550 |
| 3 3 | 1 1 | 47 | | -0.011550 |
| 5 5 | 1 2 | 68 | | -0.040727 |
| 6 6 | 1 1 | 82 | | 0.018814 |
| 7 7 | 1 1 | 89 | | 0.018814 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.601404 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.601404 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.328658 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.328658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.010641
Printed all double excitations greater than 0.199717
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347811 9.464409
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347804 9.464226
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.984931948534069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1058 %
Double Excitation Contribution : 99.8942 %
||T1||/||T2|| : 0.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010161 |
| 3 3 | 1 1 | 47 | | 0.010161 |
| 6 6 | 1 1 | 82 | | 0.018676 |
| 7 7 | 1 1 | 89 | | -0.018676 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.616803 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.616803 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.302089 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.302089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.006507
Printed all double excitations greater than 0.199894
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.054868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8733950105 23.7662871968
2 0.9967943180 27.1241531665
3 1.0522420833 28.6329636116
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.459340872166280
@@ 1 2 -198.335941564589831
@@ 1 3 -198.280493799289900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4790 %
Double Excitation Contribution (+/-): 0.2710 % / 2.2500 %
||T1||/||T2|| : 6.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.958054 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.080635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4842 %
Double Excitation Contribution (+/-): 0.4046 % / 1.1112 %
||T1||/||T2|| : 8.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.402027 |
| 2 2 | 1 1 | 40 | | -0.493918 |
| 3 3 | 1 1 | 47 | | -0.493918 |
| 6 6 | 1 1 | 82 | | -0.388522 |
| 7 7 | 1 1 | 89 | | -0.388522 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.032865 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.032865 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.037033 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.037033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0838 %
Double Excitation Contribution (+/-): 0.3369 % / 1.5793 %
||T1||/||T2|| : 7.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.577236 |
| 3 3 | 1 1 | 47 | | 0.577242 |
| 6 6 | 1 1 | 82 | | -0.394597 |
| 7 7 | 1 1 | 89 | | 0.394600 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.037239 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.037239 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.051753 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.051753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027685
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= 1.052242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.873396 23.766316
2 0.996792 27.124101
3 1.052238 28.632864
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.280497457589433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4790 %
Double Excitation Contribution (+/-): 0.2710 % / 2.2500 %
||T1||/||T2|| : 6.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.958053 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.080635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4842 %
Double Excitation Contribution (+/-): 0.4046 % / 1.1112 %
||T1||/||T2|| : 8.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.402027 |
| 2 2 | 1 1 | 40 | | -0.493918 |
| 3 3 | 1 1 | 47 | | -0.493918 |
| 6 6 | 1 1 | 82 | | -0.388522 |
| 7 7 | 1 1 | 89 | | -0.388522 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.032865 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.032865 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.037033 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.037033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0838 %
Double Excitation Contribution (+/-): 0.3369 % / 1.5793 %
||T1||/||T2|| : 7.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.577236 |
| 3 3 | 1 1 | 47 | | 0.577242 |
| 6 6 | 1 1 | 82 | | -0.394597 |
| 7 7 | 1 1 | 89 | | 0.394600 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.037239 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.037239 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.051753 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.051753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027685
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.873557 23.770696
2 0.996827 27.125035
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.335909162273765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4891 %
Double Excitation Contribution (+/-): 0.2701 % / 2.2409 %
||T1||/||T2|| : 6.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.958050 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.080465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.031692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4940 %
Double Excitation Contribution (+/-): 0.4028 % / 1.1032 %
||T1||/||T2|| : 8.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.401580 |
| 2 2 | 1 1 | 40 | | -0.494024 |
| 3 3 | 1 1 | 47 | | -0.494024 |
| 6 6 | 1 1 | 82 | | -0.388648 |
| 7 7 | 1 1 | 89 | | -0.388648 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.032638 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.032638 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.036918 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.036918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024544
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.873557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.873883 23.779559
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.873883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.873883 23.779555
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.458853274398450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5095 %
Double Excitation Contribution (+/-): 0.2677 % / 2.2228 %
||T1||/||T2|| : 6.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.958039 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.080153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031563
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.947111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1599401255 4.3521922061
2 0.7696268565 20.9426120914
3 0.9414513212 25.6181936165
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.172795757110549
@@ 2 2 -198.563109026095418
@@ 2 3 -198.391284561416398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4364 %
Double Excitation Contribution : 9.5636 %
||T1||/||T2|| : 3.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.942836 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.259162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190196
Printed all double excitations greater than 0.061850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1217 %
Double Excitation Contribution : 93.8783 %
||T1||/||T2|| : 0.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.074457 |
| 5 6 | 1 1 | 52 | | 0.223799 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.049484
Printed all double excitations greater than 0.193782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1605 %
Double Excitation Contribution : 7.8395 %
||T1||/||T2|| : 3.4287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.258864 |
| 5 6 | 2 1 | 53 | | 0.914667 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081382 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056299 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.057470 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.122981 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.069832 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.060184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192000
Printed all double excitations greater than 0.055998
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159954 4.352569
2 0.769809 20.947570
3 0.941459 25.618398
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.391277062537199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4401 %
Double Excitation Contribution : 9.5599 %
||T1||/||T2|| : 3.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.942856 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.259093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190200
Printed all double excitations greater than 0.061838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1216 %
Double Excitation Contribution : 93.8784 %
||T1||/||T2|| : 0.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.074486 |
| 5 6 | 1 1 | 52 | | 0.223770 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.049484
Printed all double excitations greater than 0.193782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1639 %
Double Excitation Contribution : 7.8361 %
||T1||/||T2|| : 3.4295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.258835 |
| 5 6 | 2 1 | 53 | | 0.914697 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081368 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056284 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.057448 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.122946 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.069814 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.060154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055986
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= 0.769809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160393 4.364521
2 0.775099 21.091514
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= 0.775099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160381 4.364195
2 0.774942 21.087256
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= 0.774942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160382 4.364204
2 0.774947 21.087385
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.557788731857698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5520 %
Double Excitation Contribution : 9.4480 %
||T1||/||T2|| : 3.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.943459 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.257189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190318
Printed all double excitations greater than 0.061475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1255 %
Double Excitation Contribution : 93.8745 %
||T1||/||T2|| : 0.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.075418 |
| 5 6 | 1 1 | 52 | | 0.222975 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.922934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.049499
Printed all double excitations greater than 0.193778
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161787 4.402461
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161785 4.402389
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.170951045011662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8833 %
Double Excitation Contribution : 9.1167 %
||T1||/||T2|| : 3.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.945240 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.251444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190665
Printed all double excitations greater than 0.060388
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.910511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178747038 3.2075338529
2 0.7123885298 19.3850779904
3 0.9067083953 24.6727905122
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.214861178858939
@@ 2 2 -198.620347352856442
@@ 2 3 -198.426027487280948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9470 %
Double Excitation Contribution (+/-): 0.2046 % / 1.8485 %
||T1||/||T2|| : 6.9071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.979019 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.103254 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6257 %
Double Excitation Contribution (+/-): 2.9003 % / 84.4740 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.138750 |
| 1 2 | 4 1 | 25 | | -0.088780 |
| 5 6 | 1 1 | 52 | | 0.300138 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.885992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.071065
Printed all double excitations greater than 0.186948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6983 %
Double Excitation Contribution (+/-): 0.3938 % / 1.9079 %
||T1||/||T2|| : 6.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.512779 |
| 5 6 | 2 1 | 53 | | 0.831893 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.058871 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.030613 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.039440 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034991 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.044228 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030343
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.906708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117879 3.207653
2 0.712514 19.388500
3 0.906702 24.672605
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.426034303713834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9474 %
Double Excitation Contribution (+/-): 0.2046 % / 1.8480 %
||T1||/||T2|| : 6.9078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.979021 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.103235 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6264 %
Double Excitation Contribution (+/-): 2.9006 % / 84.4730 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.138785 |
| 1 2 | 4 1 | 25 | | -0.088794 |
| 5 6 | 1 1 | 52 | | 0.300125 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.885977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.071067
Printed all double excitations greater than 0.186948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6983 %
Double Excitation Contribution (+/-): 0.3938 % / 1.9079 %
||T1||/||T2|| : 6.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.512779 |
| 5 6 | 2 1 | 53 | | 0.831895 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.058871 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.030613 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.039440 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034990 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.044227 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030343
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= 0.712514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118261 3.218035
2 0.718597 19.554031
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= 0.718597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118253 3.217839
2 0.718416 19.549087
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= 0.718416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118253 3.217841
2 0.718421 19.549229
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.614314909228341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9725 %
Double Excitation Contribution (+/-): 0.2038 % / 1.8237 %
||T1||/||T2|| : 6.9514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.979173 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.102322 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6898 %
Double Excitation Contribution (+/-): 2.9082 % / 84.4019 %
||T1||/||T2|| : 0.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.141128 |
| 1 2 | 4 1 | 25 | | -0.089103 |
| 5 6 | 1 1 | 52 | | 0.299252 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.884913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.071246
Printed all double excitations greater than 0.186880
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119314 3.246700
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119314 3.246697
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.213421975945550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0354 %
Double Excitation Contribution (+/-): 0.2018 % / 1.7627 %
||T1||/||T2|| : 7.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.979554 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.099990 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028033
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.947111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1599401255 4.3521922061
2 0.7696268565 20.9426120914
3 0.9414513212 25.6181936165
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.172795757110549
@@ 3 2 -198.563109026095447
@@ 3 3 -198.391284561416398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4364 %
Double Excitation Contribution : 9.5636 %
||T1||/||T2|| : 3.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.942836 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.259162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190196
Printed all double excitations greater than 0.061850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1217 %
Double Excitation Contribution : 93.8783 %
||T1||/||T2|| : 0.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.074457 |
| 5 7 | 1 1 | 55 | | 0.223799 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.049484
Printed all double excitations greater than 0.193782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1605 %
Double Excitation Contribution : 7.8395 %
||T1||/||T2|| : 3.4287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.258864 |
| 5 7 | 2 1 | 56 | | 0.914667 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.057470 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056299 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081382 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.122981 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.060184 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.069832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192000
Printed all double excitations greater than 0.055998
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159954 4.352569
2 0.769809 20.947570
3 0.941459 25.618398
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.391277062537227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4401 %
Double Excitation Contribution : 9.5599 %
||T1||/||T2|| : 3.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.942856 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.259093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190200
Printed all double excitations greater than 0.061838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1216 %
Double Excitation Contribution : 93.8784 %
||T1||/||T2|| : 0.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.074486 |
| 5 7 | 1 1 | 55 | | 0.223770 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.049484
Printed all double excitations greater than 0.193782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1639 %
Double Excitation Contribution : 7.8361 %
||T1||/||T2|| : 3.4295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.258835 |
| 5 7 | 2 1 | 56 | | 0.914697 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.057448 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056284 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081368 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.122946 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.060154 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.069814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055986
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= 0.769809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160393 4.364521
2 0.775099 21.091514
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= 0.775099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160381 4.364195
2 0.774942 21.087256
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= 0.774942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160382 4.364204
2 0.774947 21.087385
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.557788731857727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5520 %
Double Excitation Contribution : 9.4480 %
||T1||/||T2|| : 3.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.943459 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.257189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190318
Printed all double excitations greater than 0.061475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1255 %
Double Excitation Contribution : 93.8745 %
||T1||/||T2|| : 0.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.075418 |
| 5 7 | 1 1 | 55 | | 0.222975 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.922934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.049499
Printed all double excitations greater than 0.193778
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161787 4.402461
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161785 4.402389
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.170951045011662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8833 %
Double Excitation Contribution : 9.1167 %
||T1||/||T2|| : 3.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.945240 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.251444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190665
Printed all double excitations greater than 0.060388
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.910511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178747038 3.2075338529
2 0.7123885298 19.3850779904
3 0.9067083953 24.6727905122
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.214861178858939
@@ 3 2 -198.620347352856470
@@ 3 3 -198.426027487280976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9470 %
Double Excitation Contribution (+/-): 0.2046 % / 1.8485 %
||T1||/||T2|| : 6.9071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.979019 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.103254 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6257 %
Double Excitation Contribution (+/-): 2.9003 % / 84.4740 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.138750 |
| 1 3 | 4 1 | 28 | | -0.088780 |
| 5 7 | 1 1 | 55 | | 0.300138 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.885992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.071065
Printed all double excitations greater than 0.186948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6983 %
Double Excitation Contribution (+/-): 0.3938 % / 1.9079 %
||T1||/||T2|| : 6.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.512779 |
| 5 7 | 2 1 | 56 | | 0.831893 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.030613 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.058871 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.039440 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034991 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.044228 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030343
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.906708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117879 3.207653
2 0.712514 19.388500
3 0.906702 24.672605
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.426034303713834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9474 %
Double Excitation Contribution (+/-): 0.2046 % / 1.8480 %
||T1||/||T2|| : 6.9078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.979021 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.103235 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6264 %
Double Excitation Contribution (+/-): 2.9006 % / 84.4730 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.138785 |
| 1 3 | 4 1 | 28 | | -0.088794 |
| 5 7 | 1 1 | 55 | | 0.300125 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.885977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.071067
Printed all double excitations greater than 0.186948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6983 %
Double Excitation Contribution (+/-): 0.3938 % / 1.9079 %
||T1||/||T2|| : 6.5151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.512779 |
| 5 7 | 2 1 | 56 | | 0.831895 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.030613 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.058871 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.039440 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034990 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.044227 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030343
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= 0.712514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118261 3.218035
2 0.718597 19.554031
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= 0.718597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118253 3.217839
2 0.718416 19.549087
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= 0.718416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118253 3.217841
2 0.718421 19.549229
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.614314909228341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9725 %
Double Excitation Contribution (+/-): 0.2038 % / 1.8237 %
||T1||/||T2|| : 6.9514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.979173 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.102322 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6898 %
Double Excitation Contribution (+/-): 2.9082 % / 84.4019 %
||T1||/||T2|| : 0.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.141128 |
| 1 3 | 4 1 | 28 | | -0.089103 |
| 5 7 | 1 1 | 55 | | 0.299252 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.884913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.071246
Printed all double excitations greater than 0.186880
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119314 3.246700
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119314 3.246697
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.213421975945550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0354 %
Double Excitation Contribution (+/-): 0.2018 % / 1.7627 %
||T1||/||T2|| : 7.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.979554 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.099990 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028033
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.092361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3259503566 8.8695603855
2 0.7537241678 20.5098779195
3 1.0842410802 29.5037006086
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.006785526077692
@@ 4 2 -198.579011714784798
@@ 4 3 -198.248494802464734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0493 %
Double Excitation Contribution : 99.9507 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.006746 |
| 3 2 | 1 1 | 10 | | 0.006746 |
| 6 7 | 1 1 | 37 | | -0.012710 |
| 7 6 | 1 1 | 30 | | -0.012710 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.894715 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.413022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.004440
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1947 %
Double Excitation Contribution : 99.8053 %
||T1||/||T2|| : 0.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.027518 |
| 3 2 | 1 1 | 10 | | 0.027518 |
| 6 7 | 1 1 | 37 | | 0.012304 |
| 7 6 | 1 1 | 30 | | 0.012304 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.408545 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.890051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008826
Printed all double excitations greater than 0.199805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0187 %
Double Excitation Contribution : 84.9813 %
||T1||/||T2|| : 0.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.236313 |
| 3 2 | 1 1 | 10 | | -0.236313 |
| 6 7 | 1 1 | 37 | | 0.138171 |
| 7 6 | 1 1 | 30 | | -0.138171 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.430131 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.430131 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.456281 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.456281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.077508
Printed all double excitations greater than 0.184371
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= 1.084241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326236 8.877345
2 0.754339 20.526602
3 1.084435 29.508969
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= 1.084435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326230 8.877160
2 0.754324 20.526204
3 1.084430 29.508846
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.248305712858695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0494 %
Double Excitation Contribution : 99.9506 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.006750 |
| 3 2 | 1 1 | 10 | | 0.006750 |
| 6 7 | 1 1 | 37 | | -0.012720 |
| 7 6 | 1 1 | 30 | | -0.012720 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.894569 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.413328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.004443
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1955 %
Double Excitation Contribution : 99.8045 %
||T1||/||T2|| : 0.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.027574 |
| 3 2 | 1 1 | 10 | | 0.027574 |
| 6 7 | 1 1 | 37 | | 0.012339 |
| 7 6 | 1 1 | 30 | | 0.012339 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.408812 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.889874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.008844
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9004 %
Double Excitation Contribution : 84.0996 %
||T1||/||T2|| : 0.4348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.243133 |
| 3 2 | 1 1 | 10 | | -0.243133 |
| 6 7 | 1 1 | 37 | | 0.142203 |
| 7 6 | 1 1 | 30 | | -0.142203 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.427877 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.427877 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.453610 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.453610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.079751
Printed all double excitations greater than 0.183412
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.754324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336852 9.166203
2 0.776584 21.131921
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336191 9.148218
2 0.775232 21.095137
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336231 9.149317
2 0.775315 21.097391
Converged root to diff. -0.000083 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.557421002288891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0517 %
Double Excitation Contribution : 99.9483 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.007012 |
| 3 2 | 1 1 | 10 | | 0.007012 |
| 6 7 | 1 1 | 37 | | -0.013033 |
| 7 6 | 1 1 | 30 | | -0.013033 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.889589 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.423408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.004548
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2375 %
Double Excitation Contribution : 99.7625 %
||T1||/||T2|| : 0.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.030276 |
| 3 2 | 1 1 | 10 | | 0.030276 |
| 6 7 | 1 1 | 37 | | 0.014261 |
| 7 6 | 1 1 | 30 | | 0.014261 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.417294 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.883906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.009747
Printed all double excitations greater than 0.199762
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348087 9.471941
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347796 9.464013
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347803 9.464209
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.984932600636256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0544 %
Double Excitation Contribution : 99.9456 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.007290 |
| 3 2 | 1 1 | 10 | | 0.007290 |
| 6 7 | 1 1 | 37 | | -0.013390 |
| 7 6 | 1 1 | 30 | | -0.013390 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.884586 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.433273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.004666
Printed all double excitations greater than 0.199946
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.054864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077048046 8.3730736607
2 0.6804815359 18.5168445206
3 1.0522421607 28.6329657168
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.025031078049324
@@ 4 2 -198.652254346749316
@@ 4 3 -198.280493721926035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1846 %
Double Excitation Contribution (+/-): 0.0917 % / 99.7237 %
||T1||/||T2|| : 0.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011036 |
| 3 2 | 1 1 | 10 | | -0.011036 |
| 6 7 | 1 1 | 37 | | -0.025310 |
| 7 6 | 1 1 | 30 | | 0.025310 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.925741 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.333850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.008593
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5552 %
Double Excitation Contribution (+/-): 0.0974 % / 99.3475 %
||T1||/||T2|| : 0.0747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.047638 |
| 3 2 | 1 1 | 10 | | -0.047638 |
| 6 7 | 1 1 | 37 | | 0.016505 |
| 7 6 | 1 1 | 30 | | -0.016505 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.329177 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.920802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.014902
Printed all double excitations greater than 0.199444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0838 %
Double Excitation Contribution (+/-): 0.3368 % / 1.5793 %
||T1||/||T2|| : 7.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.577240 |
| 3 2 | 1 1 | 10 | | -0.577240 |
| 6 7 | 1 1 | 37 | | -0.394598 |
| 7 6 | 1 1 | 30 | | -0.394598 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.037240 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.037240 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.051752 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.051752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027685
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= 1.052242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307808 8.375892
2 0.680672 18.522036
3 1.052239 28.632866
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.280497375714873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1846 %
Double Excitation Contribution (+/-): 0.0917 % / 99.7237 %
||T1||/||T2|| : 0.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011038 |
| 3 2 | 1 1 | 10 | | -0.011038 |
| 6 7 | 1 1 | 37 | | -0.025309 |
| 7 6 | 1 1 | 30 | | 0.025309 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.925685 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.334002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.008593
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5556 %
Double Excitation Contribution (+/-): 0.0974 % / 99.3470 %
||T1||/||T2|| : 0.0747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.047656 |
| 3 2 | 1 1 | 10 | | -0.047656 |
| 6 7 | 1 1 | 37 | | 0.016516 |
| 7 6 | 1 1 | 30 | | -0.016516 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.329320 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.920738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.014908
Printed all double excitations greater than 0.199444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0838 %
Double Excitation Contribution (+/-): 0.3368 % / 1.5793 %
||T1||/||T2|| : 7.1545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.577240 |
| 3 2 | 1 1 | 10 | | -0.577240 |
| 6 7 | 1 1 | 37 | | -0.394598 |
| 7 6 | 1 1 | 30 | | -0.394598 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.037240 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.037240 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.051752 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.051752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027685
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.680672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320981 8.734342
2 0.704657 19.174701
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.704657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320212 8.713416
2 0.703276 19.137100
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.703276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320257 8.714627
2 0.703355 19.139268
Converged root to diff. -0.000080 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.629380697933783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1957 %
Double Excitation Contribution (+/-): 0.0912 % / 99.7131 %
||T1||/||T2|| : 0.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011580 |
| 3 2 | 1 1 | 10 | | -0.011580 |
| 6 7 | 1 1 | 37 | | -0.026133 |
| 7 6 | 1 1 | 30 | | 0.026133 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.919013 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.350934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.008847
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6709 %
Double Excitation Contribution (+/-): 0.0969 % / 99.2322 %
||T1||/||T2|| : 0.0822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.052112 |
| 3 2 | 1 1 | 10 | | -0.052112 |
| 6 7 | 1 1 | 37 | | 0.019891 |
| 7 6 | 1 1 | 30 | | -0.019891 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.344375 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.912762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.016382
Printed all double excitations greater than 0.199328
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331493 9.020383
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331192 9.012194
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331200 9.012414
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.001535737554150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2053 %
Double Excitation Contribution (+/-): 0.0908 % / 99.7039 %
||T1||/||T2|| : 0.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.012041 |
| 3 2 | 1 1 | 10 | | -0.012041 |
| 6 7 | 1 1 | 37 | | -0.026822 |
| 7 6 | 1 1 | 30 | | 0.026822 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.913711 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.363788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.009063
Printed all double excitations greater than 0.199795
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.986600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5406309511 14.7113165263
2 0.7082013340 19.2711385985
3 0.7705770895 20.9684692456
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.792104931525301
@@ 5 2 -198.624534548590248
@@ 5 3 -198.562158793136319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2835 %
Double Excitation Contribution : 6.7165 %
||T1||/||T2|| : 3.7268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.922493 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.127703 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.107481 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.107481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.193167
Printed all double excitations greater than 0.051832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2094 %
Double Excitation Contribution : 99.7906 %
||T1||/||T2|| : 0.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.027615 |
| 3 7 | 1 1 | 90 | | 0.027615 |
| 6 2 | 1 1 | 43 | | -0.014746 |
| 7 3 | 1 1 | 50 | | 0.014746 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691222 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.009152
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0119 %
Double Excitation Contribution : 94.9881 %
||T1||/||T2|| : 0.2297
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 | | 0.181331 |
| 5 1 | 1 3 | 29 | | 0.124756 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.662044 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.662044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.044775
Printed all double excitations greater than 0.194924
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.770577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542810 14.770619
2 0.723595 19.690031
3 0.783844 21.329493
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.783844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542686 14.767244
2 0.722714 19.666052
3 0.783085 21.308823
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.783085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542693 14.767427
2 0.722765 19.667434
3 0.783129 21.310013
Converged root to diff. -0.000044 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.549607296779499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4373 %
Double Excitation Contribution : 6.5627 %
||T1||/||T2|| : 3.7733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.922377 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.128236 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.103436 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.103436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193326
Printed all double excitations greater than 0.051235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2437 %
Double Excitation Contribution : 99.7563 %
||T1||/||T2|| : 0.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.030129 |
| 3 7 | 1 1 | 90 | | 0.030129 |
| 6 2 | 1 1 | 43 | | -0.015561 |
| 7 3 | 1 1 | 50 | | 0.015561 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.690303 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.690303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.009872
Printed all double excitations greater than 0.199756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0199 %
Double Excitation Contribution : 94.9801 %
||T1||/||T2|| : 0.2299
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 | | 0.186137 |
| 5 1 | 1 3 | 29 | | 0.116976 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.661289 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.661289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.044810
Printed all double excitations greater than 0.194916
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= 0.722765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543246 14.782463
2 0.726709 19.774746
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= 0.726709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543212 14.781551
2 0.726455 19.767856
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= 0.726455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543214 14.781610
2 0.726472 19.768300
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.606264201600311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4763 %
Double Excitation Contribution : 6.5237 %
||T1||/||T2|| : 3.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.922332 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.128347 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.102406 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.102406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.193366
Printed all double excitations greater than 0.051083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2531 %
Double Excitation Contribution : 99.7469 %
||T1||/||T2|| : 0.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.030782 |
| 3 7 | 1 1 | 90 | | 0.030782 |
| 6 2 | 1 1 | 43 | | -0.015785 |
| 7 3 | 1 1 | 50 | | 0.015785 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.690058 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.690058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.010062
Printed all double excitations greater than 0.199747
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544755 14.823534
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544743 14.823220
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.787992557207701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5787 %
Double Excitation Contribution : 6.4213 %
||T1||/||T2|| : 3.8175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.922192 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.128633 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.099668 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.099668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.193472
Printed all double excitations greater than 0.050681
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.531383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2470006414 6.7212293521
2 0.3902082811 10.6181074594
3 0.3927024972 10.6859785327
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.085735241268992
@@ 5 2 -198.942527601511642
@@ 5 3 -198.940033385386386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3953 %
Double Excitation Contribution (+/-): 0.1191 % / 0.4856 %
||T1||/||T2|| : 12.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.983623 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003896 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010204 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012201 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009405 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006079 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004071 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003700 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008925 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008925 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003349 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003165 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014260 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003908 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003556 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003556 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013717 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005742 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004943 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006293 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006293 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009218 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005380 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003396 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003396 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011451 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010512 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005559 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007248 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004442 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003223 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004731 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003401 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005407 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006690 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003251 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003748 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004047 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007066 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004047 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007066 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004731 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003401 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003989 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005407 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006690 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003251 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003748 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005589 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003361 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008229 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005583 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003939 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005010 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003540 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005583 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003939 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005010 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003540 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004027 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003517 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005187 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004648 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006271 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003892 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005222 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003637 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004477 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004419 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003242 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003269 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007338 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009529 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004648 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006271 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003892 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005222 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003637 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004477 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004419 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003242 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003269 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007338 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009529 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003320 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003320 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008536 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003180 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003180 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004826 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004328 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010097 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003189 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004926 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003680 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011134 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004322 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005145 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005369 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003964 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003320 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003320 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003180 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008536 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003180 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004826 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004328 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010097 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003189 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004926 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003680 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011134 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004322 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005145 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005369 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.003111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2715 %
Double Excitation Contribution (+/-): 0.0870 % / 99.6415 %
||T1||/||T2|| : 0.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.029435 |
| 3 7 | 1 1 | 90 | | 0.029435 |
| 6 2 | 1 1 | 43 | | 0.018082 |
| 7 3 | 1 1 | 50 | | -0.018082 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696236 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.696236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.010420
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6847 %
Double Excitation Contribution (+/-): 0.0849 % / 99.2305 %
||T1||/||T2|| : 0.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.029698 |
| 3 7 | 1 1 | 90 | | -0.029698 |
| 5 1 | 1 3 | 29 | | -0.061415 |
| 6 2 | 1 1 | 43 | | 0.018070 |
| 7 3 | 1 1 | 50 | | 0.018070 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.694724 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.016549
Printed all double excitations greater than 0.199314
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= 0.392702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247203 6.726726
2 0.393233 10.700416
3 0.395711 10.767836
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= 0.395711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247199 6.726635
2 0.393169 10.698682
3 0.395647 10.766112
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.937088544849502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3974 %
Double Excitation Contribution (+/-): 0.1189 % / 0.4837 %
||T1||/||T2|| : 12.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.983629 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003895 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010187 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012179 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009399 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006076 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004067 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003699 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008918 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008918 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003345 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003167 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014248 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003900 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003555 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003555 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013677 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005730 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004943 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006281 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006281 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009210 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005373 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003392 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003392 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011436 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010507 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005557 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007236 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004437 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003220 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004718 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003396 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005394 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006676 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003246 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003743 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004048 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007062 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004048 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007062 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004718 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003396 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003985 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005394 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006676 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003246 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003743 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005590 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003363 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008213 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005585 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003933 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005010 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003544 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005585 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003933 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005010 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003544 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004027 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003520 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005186 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004639 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006267 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003890 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005226 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003637 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004482 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004417 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003241 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003268 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007327 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009517 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004639 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006267 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003890 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005226 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003637 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004482 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004417 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003241 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003268 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007327 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009517 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003319 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003319 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008516 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003179 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003179 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004819 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004325 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010072 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003189 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004916 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003678 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010911 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004282 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005131 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005364 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003961 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003319 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003319 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003179 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008516 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003179 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004819 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004325 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010072 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003189 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004916 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003678 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010911 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004282 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005131 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005364 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2759 %
Double Excitation Contribution (+/-): 0.0868 % / 99.6373 %
||T1||/||T2|| : 0.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.029733 |
| 3 7 | 1 1 | 90 | | 0.029733 |
| 6 2 | 1 1 | 43 | | 0.018201 |
| 7 3 | 1 1 | 50 | | -0.018201 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696205 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.696205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.010506
Printed all double excitations greater than 0.199724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6766 %
Double Excitation Contribution (+/-): 0.0847 % / 99.2388 %
||T1||/||T2|| : 0.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.030018 |
| 3 7 | 1 1 | 90 | | -0.030018 |
| 5 1 | 1 3 | 29 | | -0.060341 |
| 6 2 | 1 1 | 43 | | 0.018173 |
| 7 3 | 1 1 | 50 | | 0.018173 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.694738 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.016451
Printed all double excitations greater than 0.199322
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247202 6.726711
2 0.393223 10.700147
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.939512704934202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3974 %
Double Excitation Contribution (+/-): 0.1189 % / 0.4837 %
||T1||/||T2|| : 12.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.983629 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003895 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010187 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012179 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009399 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006076 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004067 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003699 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008918 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008918 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003345 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003167 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014248 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003900 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003555 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003555 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013677 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005730 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004943 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006281 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006281 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009210 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005373 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003392 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003392 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011436 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010507 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005557 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007236 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004437 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003220 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004718 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003396 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005394 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006676 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003246 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003743 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004048 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007062 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004048 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007062 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004718 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003396 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003985 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005394 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006676 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003246 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003743 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005590 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003363 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008213 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005585 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003933 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005010 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003544 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005585 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003933 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005010 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003544 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004027 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003520 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005186 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004639 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006267 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003890 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005226 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003637 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004482 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004417 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003241 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003268 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007327 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009517 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004639 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006267 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003890 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005226 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003637 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004482 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004417 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003241 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003268 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007327 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009517 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003319 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003319 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008516 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003179 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003179 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004819 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004325 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010072 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003189 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004916 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003678 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010911 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004282 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005131 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005364 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003961 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003319 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003319 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003179 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008516 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003179 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004819 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004325 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010072 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003189 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004916 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003678 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010911 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004282 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005131 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005364 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2759 %
Double Excitation Contribution (+/-): 0.0868 % / 99.6373 %
||T1||/||T2|| : 0.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.029733 |
| 3 7 | 1 1 | 90 | | 0.029733 |
| 6 2 | 1 1 | 43 | | 0.018201 |
| 7 3 | 1 1 | 50 | | -0.018201 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696205 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.696205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.010506
Printed all double excitations greater than 0.199724
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247403 6.732182
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247403 6.732176
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.085332946054308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3989 %
Double Excitation Contribution (+/-): 0.1187 % / 0.4824 %
||T1||/||T2|| : 12.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.983630 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003894 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010167 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012156 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009393 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006072 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004064 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003698 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008910 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008910 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003340 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003168 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014234 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003892 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003554 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003554 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013630 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005718 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004943 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006269 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006269 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009199 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005366 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003387 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003387 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011419 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010502 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005553 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007223 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004432 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003217 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004704 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003391 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005382 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006662 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003240 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003738 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004047 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007060 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004047 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007060 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004704 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003391 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003981 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005382 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006662 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003240 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003738 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005591 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.003364 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008196 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005583 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003928 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005010 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003548 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005583 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003928 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005010 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003548 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004028 |
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003523 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005187 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004629 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006263 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003888 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005229 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003637 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004486 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004415 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003239 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003267 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007316 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009507 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004629 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006263 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003888 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005229 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003637 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004486 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004415 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003239 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003267 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007316 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009507 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003319 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003319 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008492 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003178 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003178 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004813 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004321 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010042 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003189 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004906 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003677 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010845 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004255 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005119 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005358 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003958 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003319 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003319 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003178 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008492 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003178 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004813 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004321 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010042 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003189 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004906 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003677 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010845 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004255 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005119 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005358 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.003101
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.869166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591606545 7.0521201411
2 0.6734063093 18.3243178111
3 0.8672017679 23.5977604944
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.073575228150332
@@ 6 2 -198.659329573355251
@@ 6 3 -198.465534114708760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6305 %
Double Excitation Contribution : 20.3695 %
||T1||/||T2|| : 1.9772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.884962 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.411098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.178472
Printed all double excitations greater than 0.090265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6107 %
Double Excitation Contribution : 84.3893 %
||T1||/||T2|| : 0.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.081619 |
| 5 2 | 1 1 | 22 | | 0.378100 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.879185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.079021
Printed all double excitations greater than 0.183727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8584 %
Double Excitation Contribution : 7.1416 %
||T1||/||T2|| : 3.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.953647 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.154108 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.068353 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061008 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056348 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192726
Printed all double excitations greater than 0.053447
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= 0.867202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259170 7.052370
2 0.673466 18.325933
3 0.867197 23.597635
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.465538727790005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6348 %
Double Excitation Contribution : 20.3652 %
||T1||/||T2|| : 1.9775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.884986 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.411045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.178477
Printed all double excitations greater than 0.090256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6088 %
Double Excitation Contribution : 84.3912 %
||T1||/||T2|| : 0.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.081619 |
| 5 2 | 1 1 | 22 | | 0.378076 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.879196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.079016
Printed all double excitations greater than 0.183729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8584 %
Double Excitation Contribution : 7.1416 %
||T1||/||T2|| : 3.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.953647 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.154108 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.068353 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061008 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056348 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.057140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192726
Printed all double excitations greater than 0.053447
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= 0.673466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260075 7.077008
2 0.678975 18.475844
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= 0.678975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260050 7.076312
2 0.678826 18.471804
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= 0.678826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260050 7.076329
2 0.678830 18.471915
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.653905473270783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0465 %
Double Excitation Contribution : 19.9535 %
||T1||/||T2|| : 2.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.887302 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.406217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.178937
Printed all double excitations greater than 0.089339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4431 %
Double Excitation Contribution : 84.5569 %
||T1||/||T2|| : 0.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.082784 |
| 5 2 | 1 1 | 22 | | 0.375499 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.879722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.078595
Printed all double excitations greater than 0.183910
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261800 7.123948
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261794 7.123771
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.070942107153229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8058 %
Double Excitation Contribution : 19.1942 %
||T1||/||T2|| : 2.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.891555 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.397178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.179784
Printed all double excitations greater than 0.087622
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.845087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2411762952 6.5627408317
2 0.5916546060 16.0997408045
3 0.8434759039 22.9521468927
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.091559587404930
@@ 6 2 -198.741081276590904
@@ 6 3 -198.489259978736243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9679 %
Double Excitation Contribution (+/-): 0.1562 % / 3.8759 %
||T1||/||T2|| : 4.8786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.969600 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.174722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4512 %
Double Excitation Contribution (+/-): 1.9921 % / 68.5567 %
||T1||/||T2|| : 0.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.145679 |
| 5 2 | 1 1 | 22 | | 0.505513 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.795330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.108538
Printed all double excitations greater than 0.167987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7162 %
Double Excitation Contribution (+/-): 0.6043 % / 1.6795 %
||T1||/||T2|| : 6.5411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.074723 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.055800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030225
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= 0.843476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241178 6.562798
2 0.591705 16.101121
3 0.843469 22.951958
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.489266907410951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9686 %
Double Excitation Contribution (+/-): 0.1562 % / 3.8752 %
||T1||/||T2|| : 4.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.969603 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.174699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4502 %
Double Excitation Contribution (+/-): 1.9921 % / 68.5577 %
||T1||/||T2|| : 0.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.145679 |
| 5 2 | 1 1 | 22 | | 0.505503 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.795336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.108536
Printed all double excitations greater than 0.167988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7162 %
Double Excitation Contribution (+/-): 0.6043 % / 1.6795 %
||T1||/||T2|| : 6.5411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.074723 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.055800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030225
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= 0.591705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241969 6.584304
2 0.599371 16.309710
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= 0.599371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241952 6.583853
2 0.599152 16.303751
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= 0.599152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241952 6.583861
2 0.599158 16.303916
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.733577966141780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0968 %
Double Excitation Contribution (+/-): 0.1562 % / 3.7470 %
||T1||/||T2|| : 4.9619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.970295 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.171205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196058
Printed all double excitations greater than 0.039513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1721 %
Double Excitation Contribution (+/-): 1.9998 % / 68.8281 %
||T1||/||T2|| : 0.6418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.148852 |
| 5 2 | 1 1 | 22 | | 0.501471 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.796427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.108022
Printed all double excitations greater than 0.168319
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242960 6.611269
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242960 6.611278
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.089775865576939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2479 %
Double Excitation Contribution (+/-): 0.1563 % / 3.5957 %
||T1||/||T2|| : 5.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.971106 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.166984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038740
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.869166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591606545 7.0521201411
2 0.6734063093 18.3243178111
3 0.8672017679 23.5977604944
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.073575228150361
@@ 7 2 -198.659329573355251
@@ 7 3 -198.465534114708760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6305 %
Double Excitation Contribution : 20.3695 %
||T1||/||T2|| : 1.9772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.884962 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.411098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.178472
Printed all double excitations greater than 0.090265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6107 %
Double Excitation Contribution : 84.3893 %
||T1||/||T2|| : 0.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.081619 |
| 5 3 | 1 1 | 25 | | 0.378100 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.879185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.079021
Printed all double excitations greater than 0.183727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8584 %
Double Excitation Contribution : 7.1416 %
||T1||/||T2|| : 3.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.953647 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.154108 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.068353 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061008 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057140 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192726
Printed all double excitations greater than 0.053447
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= 0.867202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259170 7.052370
2 0.673466 18.325933
3 0.867197 23.597635
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.465538727790033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6348 %
Double Excitation Contribution : 20.3652 %
||T1||/||T2|| : 1.9775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.884986 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.411045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.178477
Printed all double excitations greater than 0.090256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6088 %
Double Excitation Contribution : 84.3912 %
||T1||/||T2|| : 0.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.081619 |
| 5 3 | 1 1 | 25 | | 0.378076 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.879196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.079016
Printed all double excitations greater than 0.183729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8584 %
Double Excitation Contribution : 7.1416 %
||T1||/||T2|| : 3.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.953647 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.154108 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.068353 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061008 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.057140 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192726
Printed all double excitations greater than 0.053447
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= 0.673466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260075 7.077008
2 0.678975 18.475844
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= 0.678975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260050 7.076312
2 0.678826 18.471804
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= 0.678826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260050 7.076329
2 0.678830 18.471915
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.653905473270783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0465 %
Double Excitation Contribution : 19.9535 %
||T1||/||T2|| : 2.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.887302 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.406217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.178937
Printed all double excitations greater than 0.089339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4431 %
Double Excitation Contribution : 84.5569 %
||T1||/||T2|| : 0.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.082784 |
| 5 3 | 1 1 | 25 | | 0.375499 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.879722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.078595
Printed all double excitations greater than 0.183910
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261800 7.123948
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261794 7.123771
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.070942107153257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8058 %
Double Excitation Contribution : 19.1942 %
||T1||/||T2|| : 2.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.891555 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.397178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.179784
Printed all double excitations greater than 0.087622
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.845087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2411762952 6.5627408317
2 0.5916546060 16.0997408045
3 0.8434759039 22.9521468927
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.091559587404930
@@ 7 2 -198.741081276590933
@@ 7 3 -198.489259978736243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9679 %
Double Excitation Contribution (+/-): 0.1562 % / 3.8759 %
||T1||/||T2|| : 4.8786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.969600 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.174722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4512 %
Double Excitation Contribution (+/-): 1.9921 % / 68.5567 %
||T1||/||T2|| : 0.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.145679 |
| 5 3 | 1 1 | 25 | | 0.505513 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.795330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.108538
Printed all double excitations greater than 0.167987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7162 %
Double Excitation Contribution (+/-): 0.6043 % / 1.6795 %
||T1||/||T2|| : 6.5411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.074723 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.055800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030225
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= 0.843476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241178 6.562798
2 0.591705 16.101121
3 0.843469 22.951958
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.489266907410951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9686 %
Double Excitation Contribution (+/-): 0.1562 % / 3.8752 %
||T1||/||T2|| : 4.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.969603 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.174699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4502 %
Double Excitation Contribution (+/-): 1.9921 % / 68.5577 %
||T1||/||T2|| : 0.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.145679 |
| 5 3 | 1 1 | 25 | | 0.505503 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.795336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.108536
Printed all double excitations greater than 0.167988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7162 %
Double Excitation Contribution (+/-): 0.6043 % / 1.6795 %
||T1||/||T2|| : 6.5411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.074723 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.055800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030225
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= 0.591705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241969 6.584304
2 0.599371 16.309710
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= 0.599371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241952 6.583853
2 0.599152 16.303751
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= 0.599152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241952 6.583861
2 0.599158 16.303916
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.733577966141809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0968 %
Double Excitation Contribution (+/-): 0.1562 % / 3.7470 %
||T1||/||T2|| : 4.9619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.970295 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.171205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196058
Printed all double excitations greater than 0.039513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1721 %
Double Excitation Contribution (+/-): 1.9998 % / 68.8281 %
||T1||/||T2|| : 0.6418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.148852 |
| 5 3 | 1 1 | 25 | | 0.501471 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.796427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.108022
Printed all double excitations greater than 0.168319
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.241952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242960 6.611269
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242960 6.611278
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.089775865576939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2479 %
Double Excitation Contribution (+/-): 0.1563 % / 3.5957 %
||T1||/||T2|| : 5.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.971106 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.166984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038740
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.987804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3759645505 10.2305158331
2 0.7081087417 19.2686190337
3 0.9860403689 26.8315233252
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.956771332123935
@@ 8 2 -198.624627140896109
@@ 8 3 -198.346695513708255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0624 %
Double Excitation Contribution : 99.9376 %
||T1||/||T2|| : 0.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.013919 |
| 3 6 | 1 1 | 30 | | -0.013919 |
| 6 3 | 1 1 | 17 | | -0.008918 |
| 7 2 | 1 1 | 10 | | 0.008918 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697332 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.004998
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2092 %
Double Excitation Contribution : 99.7908 %
||T1||/||T2|| : 0.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.027600 |
| 3 6 | 1 1 | 30 | | 0.027600 |
| 6 3 | 1 1 | 17 | | 0.014741 |
| 7 2 | 1 1 | 10 | | 0.014741 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.691228 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.691228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.009147
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8477 %
Double Excitation Contribution : 6.1523 %
||T1||/||T2|| : 3.9057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.678586 |
| 3 6 | 1 1 | 30 | | 0.678523 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.111056 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.111067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193750
Printed all double excitations greater than 0.049608
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.986040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376012 10.231809
2 0.708245 19.272317
3 0.986037 26.831432
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.346698882846368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0625 %
Double Excitation Contribution : 99.9375 %
||T1||/||T2|| : 0.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.013922 |
| 3 6 | 1 1 | 30 | | -0.013922 |
| 6 3 | 1 1 | 17 | | -0.008918 |
| 7 2 | 1 1 | 10 | | 0.008918 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697332 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.004998
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2092 %
Double Excitation Contribution : 99.7908 %
||T1||/||T2|| : 0.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.027600 |
| 3 6 | 1 1 | 30 | | 0.027600 |
| 6 3 | 1 1 | 17 | | 0.014741 |
| 7 2 | 1 1 | 10 | | 0.014741 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.691228 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.691228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.009147
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8477 %
Double Excitation Contribution : 6.1523 %
||T1||/||T2|| : 3.9057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.678586 |
| 3 6 | 1 1 | 30 | | 0.678523 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.111056 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.111067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193750
Printed all double excitations greater than 0.049608
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= 0.708245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383083 10.424209
2 0.727635 19.799959
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= 0.727635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382614 10.411465
2 0.726396 19.766242
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= 0.726396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382644 10.412283
2 0.726476 19.768415
Converged root to diff. -0.000080 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.606259972261483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0650 %
Double Excitation Contribution : 99.9350 %
||T1||/||T2|| : 0.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.014283 |
| 3 6 | 1 1 | 30 | | -0.014283 |
| 6 3 | 1 1 | 17 | | -0.009047 |
| 7 2 | 1 1 | 10 | | 0.009047 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697274 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.005099
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2534 %
Double Excitation Contribution : 99.7466 %
||T1||/||T2|| : 0.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.030809 |
| 3 6 | 1 1 | 30 | | 0.030809 |
| 6 3 | 1 1 | 17 | | 0.015776 |
| 7 2 | 1 1 | 10 | | 0.015776 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.690066 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.690066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.010067
Printed all double excitations greater than 0.199746
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390459 10.624918
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390292 10.620378
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390295 10.620475
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.942440587931230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0678 %
Double Excitation Contribution : 99.9322 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.014672 |
| 3 6 | 1 1 | 30 | | -0.014672 |
| 6 3 | 1 1 | 17 | | -0.009196 |
| 7 2 | 1 1 | 10 | | 0.009196 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.697219 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.697219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.005209
Printed all double excitations greater than 0.199932
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.962015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3797437181 10.3333522140
2 0.6189093451 16.8413799800
3 0.9606809863 26.1414594212
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.952992164546657
@@ 8 2 -198.713826537551256
@@ 8 3 -198.372054896337318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2554 %
Double Excitation Contribution (+/-): 0.0879 % / 99.6567 %
||T1||/||T2|| : 0.0506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.028311 |
| 3 6 | 1 1 | 30 | | -0.028311 |
| 6 3 | 1 1 | 17 | | 0.017682 |
| 7 2 | 1 1 | 10 | | 0.017682 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696358 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.010107
Printed all double excitations greater than 0.199744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5069 %
Double Excitation Contribution (+/-): 0.1038 % / 99.3893 %
||T1||/||T2|| : 0.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.041087 |
| 3 6 | 1 1 | 30 | | -0.041087 |
| 6 3 | 1 1 | 17 | | 0.024689 |
| 7 2 | 1 1 | 10 | | -0.024689 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690391 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.014239
Printed all double excitations greater than 0.199492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9747 %
Double Excitation Contribution (+/-): 0.5205 % / 1.5048 %
||T1||/||T2|| : 6.9553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.686858 |
| 3 6 | 1 1 | 30 | | 0.686859 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.054567 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.054567 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.039419 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.039419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028463
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379779 10.334309
2 0.619014 16.844238
3 0.960676 26.141334
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.372059494363157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2554 %
Double Excitation Contribution (+/-): 0.0879 % / 99.6567 %
||T1||/||T2|| : 0.0506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.028315 |
| 3 6 | 1 1 | 30 | | -0.028315 |
| 6 3 | 1 1 | 17 | | 0.017682 |
| 7 2 | 1 1 | 10 | | 0.017682 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696358 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.010108
Printed all double excitations greater than 0.199744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5069 %
Double Excitation Contribution (+/-): 0.1038 % / 99.3893 %
||T1||/||T2|| : 0.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.041087 |
| 3 6 | 1 1 | 30 | | -0.041087 |
| 6 3 | 1 1 | 17 | | 0.024689 |
| 7 2 | 1 1 | 10 | | -0.024689 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690391 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.014239
Printed all double excitations greater than 0.199492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9747 %
Double Excitation Contribution (+/-): 0.5205 % / 1.5048 %
||T1||/||T2|| : 6.9553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.686858 |
| 3 6 | 1 1 | 30 | | 0.686859 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.054567 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.054567 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.039419 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.039419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028463
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= 0.619014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388217 10.563919
2 0.643048 17.498218
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= 0.643048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387659 10.548744
2 0.641531 17.456947
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= 0.641531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387694 10.549701
2 0.641627 17.459558
Converged root to diff. -0.000096 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.691108924606993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2678 %
Double Excitation Contribution (+/-): 0.0872 % / 99.6451 %
||T1||/||T2|| : 0.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.029184 |
| 3 6 | 1 1 | 30 | | -0.029184 |
| 6 3 | 1 1 | 17 | | 0.017987 |
| 7 2 | 1 1 | 10 | | 0.017987 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696262 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.010349
Printed all double excitations greater than 0.199732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6199 %
Double Excitation Contribution (+/-): 0.1036 % / 99.2765 %
||T1||/||T2|| : 0.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.046302 |
| 3 6 | 1 1 | 30 | | -0.046302 |
| 6 3 | 1 1 | 17 | | 0.026663 |
| 7 2 | 1 1 | 10 | | -0.026663 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.688775 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.688775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.015747
Printed all double excitations greater than 0.199379
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393340 10.703313
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393220 10.700062
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393223 10.700131
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.939513288456112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2760 %
Double Excitation Contribution (+/-): 0.0868 % / 99.6372 %
||T1||/||T2|| : 0.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.029736 |
| 3 6 | 1 1 | 30 | | -0.029736 |
| 6 3 | 1 1 | 17 | | 0.018209 |
| 7 2 | 1 1 | 10 | | 0.018209 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.696205 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.696205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.010507
Printed all double excitations greater than 0.199724
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7504609093
Total MP2 energy: -199.3099553484
Total CC2 energy: -199.3181228696
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9756503 | 26.54879 | 214130.482 | 91.07 |
| ^1Ag | 2 | 1.0842879 | 29.50497 | 237973.676 | 95.91 |
| ^1Ag | 3 | 1.1093225 | 30.18620 | 243468.137 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8892345 | 24.19730 | 195164.422 | 98.69 |
| ^3Ag | 2 | 1.0049440 | 27.34592 | 220559.711 | 99.18 |
| ^3Ag | 3 | 1.0585081 | 28.80347 | 232315.674 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1695321 | 4.61320 | 37208.001 | 95.48 |
| ^1B3u | 2 | 0.9335816 | 25.40405 | 204897.466 | 93.78 |
| ^1B3u | 3 | 0.9797208 | 26.65956 | 215023.851 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1229894 | 3.34671 | 26993.051 | 98.75 |
| ^3B3u | 2 | 0.9089319 | 24.73330 | 199487.495 | 98.44 |
| ^3B3u | 3 | 0.9580771 | 26.07060 | 210273.617 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1695321 | 4.61320 | 37208.001 | 95.48 |
| ^1B2u | 2 | 0.9335816 | 25.40405 | 204897.466 | 93.78 |
| ^1B2u | 3 | 0.9797208 | 26.65956 | 215023.851 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1229894 | 3.34671 | 26993.051 | 98.75 |
| ^3B2u | 2 | 0.9089319 | 24.73330 | 199487.495 | 98.44 |
| ^3B2u | 3 | 0.9580771 | 26.07060 | 210273.617 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0920292 | 29.71563 | 239672.696 | 95.41 |
| ^1B1g | 2 | 1.0948835 | 29.79329 | 240299.143 | 94.28 |
| ^1B1g | 3 | 1.1206594 | 30.49469 | 245956.310 | 93.60 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0585072 | 28.80345 | 232315.472 | 98.85 |
| ^3B1g | 2 | 1.0921399 | 29.71864 | 239696.998 | 98.09 |
| ^3B1g | 3 | 1.1140621 | 30.31517 | 244508.358 | 96.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5611770 | 15.27040 | 123164.119 | 96.86 |
| ^1B1u | 2 | 0.9760607 | 26.55996 | 214220.565 | 94.86 |
| ^1B1u | 3 | 1.0402258 | 28.30598 | 228303.179 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2564721 | 6.97896 | 56289.117 | 99.52 |
| ^3B1u | 2 | 0.9154889 | 24.91172 | 200926.582 | 98.57 |
| ^3B1u | 3 | 0.9523053 | 25.91354 | 209006.846 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2928187 | 7.96800 | 64266.285 | 94.04 |
| ^1B2g | 2 | 0.8538868 | 23.23544 | 187406.489 | 94.46 |
| ^1B2g | 3 | 1.0511260 | 28.60259 | 230695.487 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2573187 | 7.00200 | 56474.923 | 98.55 |
| ^3B2g | 2 | 0.8334004 | 22.67798 | 182910.245 | 98.02 |
| ^3B2g | 3 | 1.0363534 | 28.20061 | 227453.281 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2928187 | 7.96800 | 64266.285 | 94.04 |
| ^1B3g | 2 | 0.8538868 | 23.23544 | 187406.489 | 94.46 |
| ^1B3g | 3 | 1.0511260 | 28.60259 | 230695.487 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2573187 | 7.00200 | 56474.923 | 98.55 |
| ^3B3g | 2 | 0.8334004 | 22.67798 | 182910.245 | 98.02 |
| ^3B3g | 3 | 1.0363534 | 28.20061 | 227453.281 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9749329 | 26.52927 | 213973.046 | 95.07 |
| ^1Au | 2 | 0.9760616 | 26.55999 | 214220.749 | 94.86 |
| ^1Au | 3 | 1.2372292 | 33.66672 | 271540.428 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9523055 | 25.91355 | 209006.899 | 98.20 |
| ^3Au | 2 | 0.9753974 | 26.54191 | 214074.975 | 97.93 |
| ^3Au | 3 | 1.2220431 | 33.25348 | 268207.450 | 96.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3424725970
2 ^1Ag -198.2338350103
3 ^1Ag -198.2088004042
1 ^3Ag -198.4288883253
2 ^3Ag -198.3131788728
3 ^3Ag -198.2596147639
1 ^1B3u -199.1485907418
2 ^1B3u -198.3845413146
3 ^1B3u -198.3384021060
1 ^3B3u -199.1951334773
2 ^3B3u -198.4091909576
3 ^3B3u -198.3600457688
1 ^1B2u -199.1485907418
2 ^1B2u -198.3845413146
3 ^1B2u -198.3384021060
1 ^3B2u -199.1951334773
2 ^3B2u -198.4091909576
3 ^3B2u -198.3600457688
1 ^1B1g -198.2260937074
2 ^1B1g -198.2232394018
3 ^1B1g -198.1974634555
1 ^3B1g -198.2596156848
2 ^3B1g -198.2259829778
3 ^3B1g -198.2040608075
1 ^1B1u -198.7569458452
2 ^1B1u -198.3420621475
3 ^1B1u -198.2778970385
1 ^3B1u -199.0616507803
2 ^3B1u -198.4026339917
3 ^3B1u -198.3658176017
1 ^1B2g -199.0253041273
2 ^1B2g -198.4642360707
3 ^1B2g -198.2669968798
1 ^3B2g -199.0608041849
2 ^3B2g -198.4847224643
3 ^3B2g -198.2817694571
1 ^1B3g -199.0253041273
2 ^1B3g -198.4642360707
3 ^1B3g -198.2669968798
1 ^3B3g -199.0608041849
2 ^3B3g -198.4847224643
3 ^3B3g -198.2817694571
1 ^1Au -198.3431899301
2 ^1Au -198.3420613123
3 ^1Au -198.0808936320
1 ^3Au -198.3658173574
2 ^3Au -198.3427255049
3 ^3Au -198.0960798005
Total SCF energy: -198.7504609093
Total RSTAR energy: -199.3181228696
Total CCSD energy: -199.3133009356
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4988046 | 13.57316 | 109474.958 | 0.46 |
| ^1Ag | 2 | 0.8752216 | 23.81599 | 192088.946 | 58.51 |
| ^1Ag | 3 | 1.0439795 | 28.40813 | 229127.020 | 71.91 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8774892 | 23.87770 | 192586.612 | 98.11 |
| ^3Ag | 2 | 0.9982725 | 27.16438 | 219095.478 | 98.97 |
| ^3Ag | 3 | 1.0548675 | 28.70441 | 231516.659 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1648413 | 4.48556 | 36178.487 | 93.21 |
| ^1B3u | 2 | 0.9201071 | 25.03739 | 201940.155 | 15.16 |
| ^1B3u | 3 | 0.9471110 | 25.77220 | 207866.827 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1195573 | 3.25332 | 26239.804 | 98.47 |
| ^3B3u | 2 | 0.8658130 | 23.55997 | 190023.997 | 16.93 |
| ^3B3u | 3 | 0.9105111 | 24.77627 | 199834.081 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1648413 | 4.48556 | 36178.487 | 93.21 |
| ^1B2u | 2 | 0.9201071 | 25.03739 | 201940.155 | 15.16 |
| ^1B2u | 3 | 0.9471110 | 25.77220 | 207866.827 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1195573 | 3.25332 | 26239.804 | 98.47 |
| ^3B2u | 2 | 0.8658130 | 23.55997 | 190023.997 | 16.93 |
| ^3B2u | 3 | 0.9105111 | 24.77627 | 199834.081 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4923633 | 13.39789 | 108061.249 | 0.09 |
| ^1B1g | 2 | 1.0125366 | 27.55252 | 222226.087 | 4.39 |
| ^1B1g | 3 | 1.0923609 | 29.72465 | 239745.513 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4807930 | 13.08304 | 105521.876 | 0.34 |
| ^3B1g | 2 | 0.9357970 | 25.46433 | 205383.704 | 5.64 |
| ^3B1g | 3 | 1.0548643 | 28.70432 | 231515.959 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5580453 | 15.18519 | 122476.787 | 95.06 |
| ^1B1u | 2 | 0.9676418 | 26.33087 | 212372.830 | 31.78 |
| ^1B1u | 3 | 0.9865998 | 26.84675 | 216533.619 | 20.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2421461 | 6.58913 | 53144.931 | 99.46 |
| ^3B1u | 2 | 0.5293270 | 14.40372 | 116173.849 | 0.49 |
| ^3B1u | 3 | 0.5313828 | 14.45966 | 116625.035 | 0.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2749358 | 7.48138 | 60341.439 | 87.84 |
| ^1B2g | 2 | 0.8158498 | 22.20040 | 179058.323 | 11.37 |
| ^1B2g | 3 | 0.8691660 | 23.65121 | 190759.894 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2493321 | 6.78467 | 54722.065 | 97.70 |
| ^3B2g | 2 | 0.7425416 | 20.20559 | 162969.053 | 23.11 |
| ^3B2g | 3 | 0.8450873 | 22.99600 | 185475.227 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2749358 | 7.48138 | 60341.439 | 87.84 |
| ^1B3g | 2 | 0.8158498 | 22.20040 | 179058.323 | 11.37 |
| ^1B3g | 3 | 0.8691660 | 23.65121 | 190759.894 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2493321 | 6.78467 | 54722.065 | 97.70 |
| ^3B3g | 2 | 0.7425416 | 20.20559 | 162969.053 | 23.11 |
| ^3B3g | 3 | 0.8450873 | 22.99600 | 185475.227 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5266262 | 14.33023 | 115581.086 | 0.12 |
| ^1Au | 2 | 0.9676421 | 26.33088 | 212372.888 | 31.77 |
| ^1Au | 3 | 0.9878042 | 26.87952 | 216797.968 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5293265 | 14.40371 | 116173.742 | 0.49 |
| ^3Au | 2 | 0.8867883 | 24.13074 | 194627.532 | 9.06 |
| ^3Au | 3 | 0.9620150 | 26.17776 | 211137.891 | 98.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8144963199
2 ^1Ag -198.4380792895
3 ^1Ag -198.2693214071
1 ^3Ag -198.4358117587
2 ^3Ag -198.3150284743
3 ^3Ag -198.2584334101
1 ^1B3u -199.1484596162
2 ^1B3u -198.3931938796
3 ^1B3u -198.3661899757
1 ^3B3u -199.1937435917
2 ^3B3u -198.4474878907
3 ^3B3u -198.4027898598
1 ^1B2u -199.1484596162
2 ^1B2u -198.3931938796
3 ^1B2u -198.3661899757
1 ^3B2u -199.1937435917
2 ^3B2u -198.4474878907
3 ^3B2u -198.4027898598
1 ^1B1g -198.8209376541
2 ^1B1g -198.3007643710
3 ^1B1g -198.2209399924
1 ^3B1g -198.8325078881
2 ^3B1g -198.3775039167
3 ^3B1g -198.2584366005
1 ^1B1u -198.7552556269
2 ^1B1u -198.3456591126
3 ^1B1u -198.3267011630
1 ^3B1u -199.0711548118
2 ^3B1u -198.7839739284
3 ^3B1u -198.7819181728
1 ^1B2g -199.0383651083
2 ^1B2g -198.4974511783
3 ^1B2g -198.4441348988
1 ^3B2g -199.0639688617
2 ^3B2g -198.5707592888
3 ^3B2g -198.4682136128
1 ^1B3g -199.0383651083
2 ^1B3g -198.4974511783
3 ^1B3g -198.4441348988
1 ^3B3g -199.0639688617
2 ^3B3g -198.5707592888
3 ^3B3g -198.4682136128
1 ^1Au -198.7866747537
2 ^1Au -198.3456588484
3 ^1Au -198.3254967011
1 ^3Au -198.7839744168
2 ^3Au -198.4265126424
3 ^3Au -198.3512859086
Total SCF energy: -198.7504609093
Total RSTAR energy: -199.3133009356
Total CC3 energy: -199.3327358826
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3478039 | 9.46423 | 76334.140 | 0.11 |
| ^1Ag | 2 | 0.3587712 | 9.76266 | 78741.185 | 0.28 |
| ^1Ag | 3 | 0.7610079 | 20.70808 | 167021.917 | 26.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8738826 | 23.77956 | 191795.062 | 97.51 |
| ^3Ag | 2 | 0.9968267 | 27.12503 | 218778.175 | 98.49 |
| ^3Ag | 3 | 1.0522384 | 28.63286 | 230939.638 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1617848 | 4.40239 | 35507.667 | 90.88 |
| ^1B3u | 2 | 0.7749472 | 21.08738 | 170081.239 | 6.13 |
| ^1B3u | 3 | 0.9414588 | 25.61840 | 206626.326 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1193139 | 3.24670 | 26186.375 | 98.04 |
| ^3B3u | 2 | 0.7184210 | 19.54923 | 157675.177 | 12.69 |
| ^3B3u | 3 | 0.9067016 | 24.67261 | 198997.993 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1617848 | 4.40239 | 35507.667 | 90.88 |
| ^1B2u | 2 | 0.7749472 | 21.08738 | 170081.239 | 6.13 |
| ^1B2u | 3 | 0.9414588 | 25.61840 | 206626.326 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1193139 | 3.24670 | 26186.375 | 98.04 |
| ^3B2u | 2 | 0.7184210 | 19.54923 | 157675.177 | 12.69 |
| ^3B2u | 3 | 0.9067016 | 24.67261 | 198997.993 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3478033 | 9.46421 | 76333.996 | 0.05 |
| ^1B1g | 2 | 0.7753149 | 21.09739 | 170161.946 | 0.24 |
| ^1B1g | 3 | 1.0844302 | 29.50885 | 238004.910 | 15.90 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3312001 | 9.01241 | 72690.029 | 0.21 |
| ^3B1g | 2 | 0.7033552 | 19.13927 | 154368.618 | 0.67 |
| ^3B1g | 3 | 1.0522385 | 28.63287 | 230939.656 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5447433 | 14.82322 | 119557.339 | 93.58 |
| ^1B1u | 2 | 0.7264717 | 19.76830 | 159442.103 | 0.25 |
| ^1B1u | 3 | 0.7831286 | 21.31001 | 171876.856 | 5.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2474029 | 6.73218 | 54298.668 | 99.40 |
| ^3B1u | 2 | 0.3932232 | 10.70015 | 86302.511 | 0.28 |
| ^3B1u | 3 | 0.3956473 | 10.76611 | 86834.553 | 0.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2617938 | 7.12377 | 57457.092 | 80.81 |
| ^1B2g | 2 | 0.6788304 | 18.47192 | 148986.052 | 15.44 |
| ^1B2g | 3 | 0.8671972 | 23.59763 | 190327.774 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2429600 | 6.61128 | 53323.560 | 96.25 |
| ^3B2g | 2 | 0.5991579 | 16.30392 | 131499.962 | 29.17 |
| ^3B2g | 3 | 0.8434690 | 22.95196 | 185120.041 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2617938 | 7.12377 | 57457.092 | 80.81 |
| ^1B3g | 2 | 0.6788304 | 18.47192 | 148986.052 | 15.44 |
| ^1B3g | 3 | 0.8671972 | 23.59763 | 190327.774 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2429600 | 6.61128 | 53323.560 | 96.25 |
| ^3B3g | 2 | 0.5991579 | 16.30392 | 131499.962 | 29.17 |
| ^3B3g | 3 | 0.8434690 | 22.95196 | 185120.041 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3902953 | 10.62048 | 85659.915 | 0.07 |
| ^1Au | 2 | 0.7264759 | 19.76842 | 159443.031 | 0.25 |
| ^1Au | 3 | 0.9860370 | 26.83143 | 216410.105 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3932226 | 10.70013 | 86302.383 | 0.28 |
| ^3Au | 2 | 0.6416270 | 17.45956 | 140820.839 | 0.62 |
| ^3Au | 3 | 0.9606764 | 26.14133 | 210844.094 | 97.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9849319485
2 ^1Ag -198.9739646433
3 ^1Ag -198.5717280293
1 ^3Ag -198.4588532744
2 ^3Ag -198.3359091623
3 ^3Ag -198.2804974576
1 ^1B3u -199.1709510450
2 ^1B3u -198.5577887319
3 ^1B3u -198.3912770625
1 ^3B3u -199.2134219759
2 ^3B3u -198.6143149092
3 ^3B3u -198.4260343037
1 ^1B2u -199.1709510450
2 ^1B2u -198.5577887319
3 ^1B2u -198.3912770625
1 ^3B2u -199.2134219759
2 ^3B2u -198.6143149092
3 ^3B2u -198.4260343037
1 ^1B1g -198.9849326006
2 ^1B1g -198.5574210023
3 ^1B1g -198.2483057129
1 ^3B1g -199.0015357376
2 ^3B1g -198.6293806979
3 ^3B1g -198.2804973757
1 ^1B1u -198.7879925572
2 ^1B1u -198.6062642016
3 ^1B1u -198.5496072968
1 ^3B1u -199.0853329461
2 ^3B1u -198.9395127049
3 ^3B1u -198.9370885448
1 ^1B2g -199.0709421072
2 ^1B2g -198.6539054733
3 ^1B2g -198.4655387278
1 ^3B2g -199.0897758656
2 ^3B2g -198.7335779661
3 ^3B2g -198.4892669074
1 ^1B3g -199.0709421072
2 ^1B3g -198.6539054733
3 ^1B3g -198.4655387278
1 ^3B3g -199.0897758656
2 ^3B3g -198.7335779661
3 ^3B3g -198.4892669074
1 ^1Au -198.9424405879
2 ^1Au -198.6062599723
3 ^1Au -198.3466988828
1 ^3Au -198.9395132885
2 ^3Au -198.6911089246
3 ^3Au -198.3720594944
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24827.284 4895.873
Date and time (Linux) : Wed Oct 9 11:31:34 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 53 minutes 48 seconds
Total wall time used in DALTON: 1 hour 21 minutes 36 seconds
Date and time (Linux) : Wed Oct 9 11:31:34 2019
Host name : nazare020.cluster
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