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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 10:08:58 2019
Host name : nazare079.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 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.10000000 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 1.1000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
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: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.874629 0.000000 1.000000 0.000000
IC 12.874629 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39253.87 MHz ( 1.309368 cm-1)
@ Nuclear repulsion energy : 36.818181818182 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 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.391465 -1.938391 -0.768459
Huckel EHT eigenvalues for symmetry : 2
-0.840192
Huckel EHT eigenvalues for symmetry : 3
-0.840192
Huckel EHT eigenvalues for symmetry : 5
-26.392756 -1.391026 -0.488304
Huckel EHT eigenvalues for symmetry : 6
-0.619808
Huckel EHT eigenvalues for symmetry : 7
-0.619808
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:08:58 2019
Host name : nazare079.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 -198.467637757 2.83D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997466
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.704888960 6.38D-01 -2.37D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994049
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.718238063 1.45D-01 -1.33D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998222
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.719396404 4.40D-02 -1.16D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996708
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.719484587 6.60D-03 -8.82D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997097
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.719486751 7.81D-04 -2.16D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997047
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.719486790 8.56D-05 -3.82D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997050
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.719486790 7.54D-06 -5.26D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997050
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.719486790 5.69D-07 -4.04D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.719486790156 5.69D-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 -26.40180074 -1.95020659 -0.85235479 0.68538664 0.89128841
1.98405821 2.78918185 3.26041301 4.11238013 6.63908049
6.82048930 8.70341873 9.04657149 10.45331618 13.58664857
22.23691693
2 B3u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991
7.23659751 8.80534203 8.96762988
3 B2u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991
7.23659751 8.80534203 8.96762988
4 B1g 1.98405821 6.82048930 8.70341873
5 B1u -26.40130222 -1.41365076 0.35259743 0.81351774 1.30522226
2.42815212 3.13807741 3.52360353 6.27244691 7.83009678
8.71013839 8.94418168 10.05773803 13.35883500 14.75468201
22.29702219
6 B2g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720
8.61713889 9.07319228 9.92614153
7 B3g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720
8.61713889 9.07319228 9.92614153
8 Au 2.42815212 7.83009678 8.94418168
E(LUMO) : 0.35259743 au (symmetry 5)
- E(HOMO) : -0.59763827 au (symmetry 7)
------------------------------------------
gap : 0.95023570 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: -198.719486790156
@ Nuclear repulsion: 36.818181818182
@ Electronic energy: -235.537668608338
@ Final gradient norm: 0.000000569079
Date and time (Linux) : Wed Oct 9 10:08:59 2019
Host name : nazare079.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 0.7038 -0.0027 0.0010 0.0340 -0.0258 0.0000 0.0855
2 F :s -0.0112 0.6427 0.2153 -0.2060 -0.0820 0.0000 0.3365
3 F :s 0.0039 -0.0015 -0.0101 -0.5225 -0.0779 -0.0000 -0.3754
4 F :s 0.0011 -0.0735 0.1496 2.0341 0.0614 -0.0000 0.7266
5 F :pz -0.0031 -0.1762 0.6448 -0.1093 0.0465 -0.0000 -0.1928
6 F :pz 0.0017 0.0006 0.0111 -0.0932 0.9381 -0.0000 0.9639
7 F :pz 0.0009 0.0414 -0.0471 0.1274 -1.0872 -0.0000 -0.5192
8 F :dxx 0.0008 -0.0017 0.0019 -0.0510 0.0004 0.0046 -0.0472
9 F :dyy 0.0008 -0.0017 0.0019 -0.0510 0.0004 -0.0046 -0.0472
10 F :dzz 0.0008 0.0045 -0.0068 -0.0523 -0.0107 -0.0000 -0.0201
11 F :dxx 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 -0.3344 -0.5090
12 F :dyy 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 0.3344 -0.5090
13 F :dzz 0.0015 0.0131 -0.0270 -0.3792 -0.0795 -0.0000 0.1516
14 F :fxxz 0.0001 0.0007 -0.0020 0.0063 -0.0625 0.0095 -0.0683
15 F :fyyz 0.0001 0.0007 -0.0020 0.0063 -0.0625 -0.0095 -0.0683
16 F :fzzz 0.0000 -0.0027 0.0022 0.0066 -0.0632 0.0000 -0.0598
Orbital 8 9 10 11 12 13
1 F :s -0.6769 -0.0524 0.2269 -0.0000 -0.0000 -0.1308
2 F :s -3.0889 -0.2986 0.5707 -0.0000 -0.0000 -0.4024
3 F :s 0.9284 0.0489 -0.2495 0.0000 0.0000 0.1363
4 F :s -0.4997 0.1382 -0.2445 -0.0000 0.0000 0.0977
5 F :pz -0.2477 2.5560 0.3428 0.0000 0.0000 -0.2981
6 F :pz 0.6016 -3.9409 0.6904 -0.0000 -0.0000 3.3069
7 F :pz -0.0382 -0.1830 -0.2208 0.0000 0.0000 -0.4321
8 F :dxx 0.1342 0.0033 -0.1152 -0.0149 -0.4065 0.1570
9 F :dyy 0.1342 0.0033 -0.1152 0.0149 0.4065 0.1570
10 F :dzz 0.1349 -0.0051 0.1179 -0.0000 0.0000 -0.1886
11 F :dxx 0.7118 0.0449 0.0377 -0.0271 0.1877 -0.0507
12 F :dyy 0.7118 0.0449 0.0377 0.0271 -0.1877 -0.0507
13 F :dzz 0.7873 0.0550 -0.1364 0.0000 0.0000 0.1379
14 F :fxxz -0.0525 0.2540 0.0390 -0.3404 0.0228 -0.5823
15 F :fyyz -0.0525 0.2540 0.0390 0.3404 -0.0228 -0.5823
16 F :fzzz -0.0285 0.3121 -0.2907 0.0000 -0.0000 -0.4641
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6675 -0.2127 0.2425 -2.4307 0.1321 -0.0000 0.0380
2 F :px 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308
3 F :px -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831
4 F :dxz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812
5 F :dxz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631
6 F :fxxx -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154
7 F :fxyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154
8 F :fxzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901
Orbital 8
1 F :px 0.0774
2 F :px 0.9325
3 F :px -0.1517
4 F :dxz 0.7692
5 F :dxz -0.3333
6 F :fxxx -0.1897
7 F :fxyy -0.1897
8 F :fxzz -0.1183
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6675 -0.2127 0.2425 -2.4307 0.1321 0.0000 0.0380
2 F :py 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308
3 F :py -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831
4 F :dyz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812
5 F :dyz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631
6 F :fxxy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154
7 F :fyyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154
8 F :fyzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901
Orbital 8
1 F :py 0.0774
2 F :py 0.9325
3 F :py -0.1517
4 F :dyz 0.7692
5 F :dyz -0.3333
6 F :fxxy -0.1897
7 F :fyyy -0.1897
8 F :fyzz -0.1183
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0092 0.0298 0.8130
2 F :dxy 0.6689 0.0542 -0.3754
3 F :fxyz -0.0189 0.6808 -0.0456
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7033 0.0021 0.0090 0.0585 -0.1440 -0.0000 -0.2458
2 F :s -0.0131 0.7173 -0.3145 0.1367 -0.7548 -0.0000 -0.9711
3 F :s 0.0047 0.0025 -0.0060 -0.2065 -0.7774 0.0000 0.1212
4 F :s -0.0011 0.0475 -0.9550 -0.1527 7.2676 -0.0000 2.8272
5 F :pz -0.0039 0.1638 0.6475 -0.5386 0.1298 0.0000 -0.9618
6 F :pz 0.0045 -0.0202 -0.0681 -0.3889 0.2485 -0.0000 0.6437
7 F :pz 0.0024 -0.0338 0.8646 1.3508 -2.7656 0.0000 -1.3110
8 F :dxx 0.0010 0.0015 -0.0059 -0.0269 -0.0517 0.0009 0.0367
9 F :dyy 0.0010 0.0015 -0.0059 -0.0269 -0.0517 -0.0009 0.0367
10 F :dzz 0.0010 -0.0019 0.0060 -0.0144 -0.0712 0.0000 0.0033
11 F :dxx 0.0020 0.0035 0.0034 -0.1038 -0.6180 -0.3783 -0.1820
12 F :dyy 0.0020 0.0035 0.0034 -0.1038 -0.6180 0.3783 -0.1820
13 F :dzz 0.0008 -0.0020 -0.0105 -0.2535 -0.5916 -0.0000 0.8093
14 F :fxxz -0.0002 0.0005 0.0067 0.0230 -0.0119 -0.0047 -0.0527
15 F :fyyz -0.0002 0.0005 0.0067 0.0230 -0.0119 0.0047 -0.0527
16 F :fzzz 0.0000 0.0011 0.0093 0.0336 -0.0136 0.0000 -0.0873
Orbital 8 9 10 11 12
1 F :s 0.5067 0.0978 -0.0000 -0.0565 0.0000
2 F :s 2.4323 0.4940 -0.0000 -0.0730 0.0000
3 F :s -1.2056 -0.2811 -0.0000 -0.0900 -0.0000
4 F :s 4.3049 -0.1761 0.0000 1.9240 -0.0000
5 F :pz 0.1639 -2.4671 -0.0000 0.2011 -0.0000
6 F :pz -0.1368 5.0081 0.0000 1.1457 0.0000
7 F :pz -1.3939 0.8097 -0.0000 -1.0780 0.0000
8 F :dxx -0.1444 -0.0150 0.0878 0.1979 0.4048
9 F :dyy -0.1444 -0.0150 -0.0878 0.1979 -0.4048
10 F :dzz -0.1298 -0.0507 -0.0000 -0.4325 0.0000
11 F :dxx -1.1132 -0.1239 -0.0106 -0.3037 -0.2339
12 F :dyy -1.1132 -0.1239 0.0106 -0.3037 0.2339
13 F :dzz -0.8376 -1.0049 -0.0000 0.2953 -0.0000
14 F :fxxz 0.0095 -0.1491 -0.3584 -0.2208 0.0937
15 F :fyyz 0.0095 -0.1491 0.3584 -0.2208 -0.0937
16 F :fzzz 0.0248 -0.3370 0.0000 -0.2860 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125
2 F :px -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901
3 F :px 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985
4 F :dxz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395
5 F :dxz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322
6 F :fxxx 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425
7 F :fxyy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425
8 F :fxzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863
Orbital 8
1 F :px 0.5265
2 F :px -1.9895
3 F :px -0.1222
4 F :dxz -0.5587
5 F :dxz 0.8364
6 F :fxxx 0.3331
7 F :fxyy 0.3331
8 F :fxzz -0.2368
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125
2 F :py -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901
3 F :py 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985
4 F :dyz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395
5 F :dyz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322
6 F :fxxy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425
7 F :fyyy 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425
8 F :fyzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863
Orbital 8
1 F :py 0.5265
2 F :py -1.9895
3 F :py -0.1222
4 F :dyz -0.5587
5 F :dyz 0.8364
6 F :fxxy 0.3331
7 F :fyyy 0.3331
8 F :fyzz -0.2368
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0018 -0.1756 -0.8097
2 F :dxy 0.7566 0.0211 0.4678
3 F :fxyz 0.0093 0.7168 -0.1873
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 10:08:59 2019
Host name : nazare079.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 : -199.2504833836646583
Iter. 1: Coupled cluster CC2 energy : -199.2504583967573808
Iter. 2: Coupled cluster CC2 energy : -199.2541570560531170
Iter. 3: Coupled cluster CC2 energy : -199.2545006741830491
Iter. 4: Coupled cluster CC2 energy : -199.2544549413892980
Iter. 5: Coupled cluster CC2 energy : -199.2544536007113720
Iter. 6: Coupled cluster CC2 energy : -199.2544575438626850
Iter. 7: Coupled cluster CC2 energy : -199.2544573032644450
Iter. 8: Coupled cluster CC2 energy : -199.2544572859829657
Iter. 9: Coupled cluster CC2 energy : -199.2544572858953700
CC2 energy converged to within 0.10D-07 is -199.254457285895
Final 2-norm of the CC vector function: 3.68722115D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7194867902
Total MP2 energy: -199.2504833837
Total CC2 energy: -199.2544572859
+--------------------------------------------+
! 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. 82
Start vector guessed from diagonal
... selected element no. 89
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0849355967 29.5225993649
2 1.1138437949 30.3092314516
3 1.1456674487 31.1751971241
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.169521689192550
@@ 1 2 -198.140613491043439
@@ 1 3 -198.108789837171372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0490 %
Double Excitation Contribution : 2.9510 %
||T1||/||T2|| : 5.7347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.681987 |
| 7 7 | 1 1 | 89 | | -0.681987 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.035476 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.035476 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.046032 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.046032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1148 %
Double Excitation Contribution : 3.8852 %
||T1||/||T2|| : 4.9738
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 | | 0.716380 |
| 5 5 | 1 2 | 68 | | 0.544109 |
| 6 6 | 1 1 | 82 | | -0.264263 |
| 7 7 | 1 1 | 89 | | -0.264263 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.042626 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.071264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196076
Printed all double excitations greater than 0.039422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1251 %
Double Excitation Contribution : 4.8749 %
||T1||/||T2|| : 4.4174
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 | | 0.356556 |
| 2 2 | 1 1 | 40 | | -0.341921 |
| 3 3 | 1 1 | 47 | | -0.341921 |
| 6 6 | 1 1 | 82 | | 0.534927 |
| 7 7 | 1 1 | 89 | | 0.534927 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.044220 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.055629 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.055629 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.060378 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.060378 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.050967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044158
--------------------------
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. 82
Start vector guessed from diagonal
... selected element no. 89
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9953441974 27.0846933775
2 1.0539815824 28.6802977888
3 1.0665392942 29.0220105096
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.259113088463010
@@ 1 2 -198.200475703498029
@@ 1 3 -198.187917991691592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.2896 % / 0.3910 %
||T1||/||T2|| : 12.0801
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 | | 0.216316 |
| 2 2 | 1 1 | 40 | | 0.289388 |
| 3 3 | 1 1 | 47 | | 0.289388 |
| 5 5 | 1 2 | 68 | | 0.335254 |
| 6 6 | 1 1 | 82 | | 0.569844 |
| 7 7 | 1 1 | 89 | | 0.569844 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.018847 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.018204 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.018204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0813 %
Double Excitation Contribution (+/-): 0.2928 % / 0.6259 %
||T1||/||T2|| : 10.3851
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 | | 0.239399 |
| 3 3 | 1 1 | 47 | | -0.239399 |
| 6 6 | 1 1 | 82 | | 0.660811 |
| 7 7 | 1 1 | 89 | | -0.660811 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.025730 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.019414 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.019949 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.019414 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.019949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9425 %
Double Excitation Contribution (+/-): 0.2967 % / 0.7608 %
||T1||/||T2|| : 9.6728
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 | | 0.588684 |
| 5 5 | 1 2 | 68 | | -0.739325 |
| 5 5 | 2 2 | 69 | | 0.260911 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.022116 |
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.023486 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.024090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020567
*******************************************************************************
--------------------------
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 0.3691984511 10.0464009036
2 0.8994866718 24.4762774169
3 1.0748834554 29.2490666866
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.885258834757451
@@ 2 2 -198.354970614137954
@@ 2 3 -198.179573830465841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1832 %
Double Excitation Contribution : 2.8168 %
||T1||/||T2|| : 5.8737
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 | | 0.957339 |
| 5 6 | 2 1 | 53 | | -0.222457 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.069832 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.047716 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039008 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.035444 |
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.034734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8811 %
Double Excitation Contribution : 4.1189 %
||T1||/||T2|| : 4.8248
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 | | 0.207855 |
| 5 6 | 2 1 | 53 | | 0.947399 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.044171 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.040689 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.061382 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.049120 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.041097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8739 %
Double Excitation Contribution : 5.1261 %
||T1||/||T2|| : 4.3021
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 | | 0.966571 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.050960 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060498 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.050928 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.104826 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.066615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045282
*******************************************************************************
--------------------------
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 0.3105240904 8.4497903294
2 0.8778686015 23.8880198014
3 1.0454421304 28.4479274791
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.943933195529155
@@ 2 2 -198.376588684390470
@@ 2 3 -198.209015155512475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1137 %
Double Excitation Contribution (+/-): 0.2515 % / 0.6348 %
||T1||/||T2|| : 10.5748
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 | | 0.961457 |
| 5 6 | 2 1 | 53 | | -0.244422 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.031522 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022771 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6512 %
Double Excitation Contribution (+/-): 0.4423 % / 0.9066 %
||T1||/||T2|| : 8.5521
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 | | 0.226802 |
| 5 6 | 2 1 | 53 | | 0.941422 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.035044 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.029615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1006 %
Double Excitation Contribution (+/-): 0.6879 % / 1.2115 %
||T1||/||T2|| : 7.1867
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 | | 0.958501 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.030990 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.046852 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.029413 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.052340 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.033361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027563
*******************************************************************************
--------------------------
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 0.3691984511 10.0464009036
2 0.8994866718 24.4762774169
3 1.0748834554 29.2490666866
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.885258834757451
@@ 3 2 -198.354970614137954
@@ 3 3 -198.179573830465813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1832 %
Double Excitation Contribution : 2.8168 %
||T1||/||T2|| : 5.8737
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 | | 0.957339 |
| 5 7 | 2 1 | 56 | | -0.222457 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039008 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.069832 |
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.034734 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.035444 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.047716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8811 %
Double Excitation Contribution : 4.1189 %
||T1||/||T2|| : 4.8248
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 | | 0.207855 |
| 5 7 | 2 1 | 56 | | 0.947399 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.044171 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.061382 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.049120 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.040689 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.041097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8739 %
Double Excitation Contribution : 5.1261 %
||T1||/||T2|| : 4.3021
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 | | 0.966571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.050960 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.104826 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.066615 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.050928 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045282
*******************************************************************************
--------------------------
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 0.3105240904 8.4497903294
2 0.8778686015 23.8880198014
3 1.0454421304 28.4479274791
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.943933195529127
@@ 3 2 -198.376588684390470
@@ 3 3 -198.209015155512475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1137 %
Double Excitation Contribution (+/-): 0.2515 % / 0.6348 %
||T1||/||T2|| : 10.5748
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 | | 0.961457 |
| 5 7 | 2 1 | 56 | | -0.244422 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.031522 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022988 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6512 %
Double Excitation Contribution (+/-): 0.4423 % / 0.9066 %
||T1||/||T2|| : 8.5521
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 | | 0.226802 |
| 5 7 | 2 1 | 56 | | 0.941422 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.035044 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.029615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1006 %
Double Excitation Contribution (+/-): 0.6879 % / 1.2115 %
||T1||/||T2|| : 7.1867
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 | | 0.958501 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.030990 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.046852 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.052340 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.033361 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.029413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027563
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0813355606 29.4246373980
2 1.0849353789 29.5225934370
3 1.1964963793 32.5583226819
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.173121725344828
@@ 4 2 -198.169521907041712
@@ 4 3 -198.057960906636140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9932 %
Double Excitation Contribution : 3.0068 %
||T1||/||T2|| : 5.6796
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 | | 0.676675 |
| 7 6 | 1 1 | 30 | | -0.676673 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.044654 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.044653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7134 %
Double Excitation Contribution : 3.2866 %
||T1||/||T2|| : 5.4246
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 | | 0.680809 |
| 7 6 | 1 1 | 30 | | 0.680805 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.045954 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.045954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7324 %
Double Excitation Contribution : 5.2676 %
||T1||/||T2|| : 4.2407
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 | | 0.676999 |
| 3 2 | 1 1 | 10 | | 0.677017 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.077116 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.048720 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.077119 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.048723 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.047022 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.047020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194661
Printed all double excitations greater than 0.045903
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0539814867 28.6802951839
2 1.0823174311 29.4513554543
3 1.1860978012 32.2753629789
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.200475799227149
@@ 4 2 -198.172139854813167
@@ 4 3 -198.068359484699499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0813 %
Double Excitation Contribution (+/-): 0.2928 % / 0.6259 %
||T1||/||T2|| : 10.3851
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 | | 0.239400 |
| 3 2 | 1 1 | 10 | | 0.239398 |
| 6 7 | 1 1 | 37 | | 0.660811 |
| 7 6 | 1 1 | 30 | | 0.660810 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.019415 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.019950 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.019415 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.019950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8576 %
Double Excitation Contribution (+/-): 0.3631 % / 0.7793 %
||T1||/||T2|| : 9.3025
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 | | -0.683562 |
| 7 6 | 1 1 | 30 | | 0.683563 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.021934 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.022603 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.021934 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.022604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7986 %
Double Excitation Contribution (+/-): 0.8175 % / 1.3839 %
||T1||/||T2|| : 6.6653
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 | | 0.661714 |
| 3 2 | 1 1 | 10 | | 0.661630 |
| 6 7 | 1 1 | 37 | | -0.224642 |
| 7 6 | 1 1 | 30 | | -0.224621 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.037223 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.037228 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.040095 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.040090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029674
*******************************************************************************
--------------------------
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. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7706792996 20.9712505247
2 0.9307295257 25.3264387201
3 1.0128077242 27.5599001150
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.483777986273253
@@ 5 2 -198.323727760169703
@@ 5 3 -198.241649561659415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0622 %
Double Excitation Contribution : 2.9378 %
||T1||/||T2|| : 5.7480
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 | | 0.267289 |
| 3 7 | 1 1 | 90 | | 0.267289 |
| 5 1 | 1 3 | 29 | | 0.890413 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.069865 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.052652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6134 %
Double Excitation Contribution : 3.3866 %
||T1||/||T2|| : 5.3412
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 | | -0.692934 |
| 3 7 | 1 1 | 90 | | 0.692934 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.050018 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.050018 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.061139 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7833 %
Double Excitation Contribution : 4.2167 %
||T1||/||T2|| : 4.7660
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 | | 0.608034 |
| 3 7 | 1 1 | 90 | | 0.608034 |
| 5 1 | 1 3 | 29 | | -0.356664 |
| 5 1 | 2 3 | 30 | | -0.242558 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.060188 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.060188 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058071 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.047266 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.047266 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041069
*******************************************************************************
--------------------------
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. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5852865430 15.9264569936
2 0.8725035454 23.7420291978
3 0.9076760415 24.6991215025
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.669170742927406
@@ 5 2 -198.381953740519378
@@ 5 3 -198.346781244428598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4447 %
Double Excitation Contribution (+/-): 0.1581 % / 0.3973 %
||T1||/||T2|| : 13.3817
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 | | 0.954182 |
| 5 1 | 2 3 | 30 | | -0.273033 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003677 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.005323 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.009480 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.005782 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004765 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007009 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007009 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010644 |
| 5 1 1 1 | 3 3 1 3 | 3 29 | (-) 2691 | -0.003569 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.007258 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004344 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004344 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014638 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011171 |
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | -0.003209 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006340 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004042 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.003380 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007911 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007911 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010862 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005819 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004128 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004128 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.006767 |
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.002998 |
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.002998 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004716 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006078 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003498 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (+) 2732 | 0.003826 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009979 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005218 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004186 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007046 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008592 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004093 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004442 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (+) 3122 | -0.003340 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003266 |
| 1 1 5 1 | 12 2 1 2 | 68 15 | (+) 1412 | 0.003434 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003462 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004612 |
| 1 1 5 1 | 6 2 2 2 | 75 15 | (+) 1419 | 0.003434 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003462 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004612 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004186 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003759 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007046 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008592 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004093 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004442 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (+) 3129 | -0.003340 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003266 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005407 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003640 |
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003581 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005116 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005074 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003119 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003394 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003537 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003116 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003400 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005074 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003119 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003394 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003537 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003116 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003400 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003040 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003142 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.008287 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003536 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004393 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003778 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004487 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004375 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003511 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (+) 8012 | 0.003036 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003519 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009132 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011362 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003536 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004393 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003778 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004487 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004375 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003511 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (+) 8677 | 0.003036 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003519 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009132 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011362 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003004 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003004 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.004195 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004112 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.004899 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006342 |
| 6 1 1 2 | 1 3 3 1 | 15 24 | (+) 10699 | -0.003425 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004502 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.007069 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007393 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004012 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003004 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003004 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.004195 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004112 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.004899 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006342 |
| 7 1 1 3 | 1 3 3 1 | 15 27 | (+) 15527 | -0.003425 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004502 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.007069 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007393 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.002981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0398 %
Double Excitation Contribution (+/-): 0.3977 % / 0.5625 %
||T1||/||T2|| : 10.1561
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 | | 0.685715 |
| 3 7 | 1 1 | 90 | | 0.685715 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.023888 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.023888 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.020490 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.021018 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.021018 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.020490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8574 %
Double Excitation Contribution (+/-): 0.3946 % / 0.7479 %
||T1||/||T2|| : 9.3017
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 | | 0.697962 |
| 3 7 | 1 1 | 90 | | -0.697962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024308 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.024308 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | 0.024378 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | -0.024378 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.023524 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.023524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021378
*******************************************************************************
--------------------------
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. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6301327006 17.1467830185
2 0.8018442663 21.8192924056
3 1.0046146101 27.3369541377
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.624324585323109
@@ 6 2 -198.452613019641774
@@ 6 3 -198.249842675819139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9808 %
Double Excitation Contribution : 4.0192 %
||T1||/||T2|| : 4.8868
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 | | 0.951325 |
| 5 2 | 2 1 | 23 | | -0.219920 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.099045 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.051593 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.061825 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.046159 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.055113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2954 %
Double Excitation Contribution : 3.7046 %
||T1||/||T2|| : 5.0984
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 | | 0.972492 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.069816 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.049527 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.054475 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.045488 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039075 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.048565 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.039431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4346 %
Double Excitation Contribution : 3.5654 %
||T1||/||T2|| : 5.2007
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 | | 0.961680 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.063524 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.039521 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.047241 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.046022 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.047654 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.039734 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.037765
*******************************************************************************
--------------------------
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. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5811373714 15.8135522922
2 0.7824030291 21.2902694330
3 0.9958940325 27.0996551506
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.673319914483926
@@ 6 2 -198.472054256755257
@@ 6 3 -198.258563253399842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8986 %
Double Excitation Contribution (+/-): 0.2770 % / 0.8244 %
||T1||/||T2|| : 9.4760
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 | | 0.961269 |
| 5 2 | 2 1 | 23 | | -0.238141 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.041163 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.028845 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.022289 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.026649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7318 %
Double Excitation Contribution (+/-): 0.4476 % / 0.8206 %
||T1||/||T2|| : 8.8235
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 | | 0.983800 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.034321 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024136 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.033664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7996 %
Double Excitation Contribution (+/-): 0.3923 % / 0.8082 %
||T1||/||T2|| : 9.0721
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 | | 0.967862 |
| 5 2 | 2 1 | 23 | | -0.206082 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.030946 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.022937 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033302 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.022498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021913
*******************************************************************************
--------------------------
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. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6301327006 17.1467830185
2 0.8018442663 21.8192924056
3 1.0046146101 27.3369541377
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.624324585323109
@@ 7 2 -198.452613019641745
@@ 7 3 -198.249842675819139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9808 %
Double Excitation Contribution : 4.0192 %
||T1||/||T2|| : 4.8868
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 | | 0.951325 |
| 5 3 | 2 1 | 26 | | -0.219920 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.099045 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.051593 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.061825 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.046159 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.055113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2954 %
Double Excitation Contribution : 3.7046 %
||T1||/||T2|| : 5.0984
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 | | 0.972492 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.069816 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.049527 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.054475 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.039431 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.048565 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039075 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.045488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4346 %
Double Excitation Contribution : 3.5654 %
||T1||/||T2|| : 5.2007
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 | | 0.961680 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.063524 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.039521 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.047241 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.046022 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.039734 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.047654 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.037765
*******************************************************************************
--------------------------
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. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5811373714 15.8135522922
2 0.7824030291 21.2902694330
3 0.9958940325 27.0996551506
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.673319914483926
@@ 7 2 -198.472054256755229
@@ 7 3 -198.258563253399842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8986 %
Double Excitation Contribution (+/-): 0.2770 % / 0.8244 %
||T1||/||T2|| : 9.4760
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 | | 0.961269 |
| 5 3 | 2 1 | 26 | | -0.238141 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.041163 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.028845 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.022289 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.026649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7318 %
Double Excitation Contribution (+/-): 0.4476 % / 0.8206 %
||T1||/||T2|| : 8.8235
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 | | 0.983800 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.034321 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024136 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.033664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7996 %
Double Excitation Contribution (+/-): 0.3923 % / 0.8082 %
||T1||/||T2|| : 9.0721
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 | | 0.967862 |
| 5 3 | 2 1 | 26 | | -0.206082 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.030946 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.022937 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033302 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.022498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021913
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9306534291 25.3243680258
2 0.9307297587 25.3264450600
3 1.3496142691 36.7248724104
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.323803856786355
@@ 8 2 -198.323727527182825
@@ 8 3 -197.904843016842705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7533 %
Double Excitation Contribution : 3.2467 %
||T1||/||T2|| : 5.4590
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 | | -0.692367 |
| 3 6 | 1 1 | 30 | | 0.693689 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049873 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.049777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6134 %
Double Excitation Contribution : 3.3866 %
||T1||/||T2|| : 5.3412
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 | | 0.693520 |
| 3 6 | 1 1 | 30 | | 0.692348 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049976 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.050060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9072 %
Double Excitation Contribution : 5.0928 %
||T1||/||T2|| : 4.3169
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 | | 0.687755 |
| 7 2 | 1 1 | 10 | | 0.687751 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.047519 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.047520 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.073881 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.073883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194841
Printed all double excitations greater than 0.045134
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9076768361 24.6991431245
2 0.9314621554 25.3463745872
3 1.3364339481 36.3662176333
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.346780449836103
@@ 8 2 -198.322995130510577
@@ 8 3 -197.918023337782415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8575 %
Double Excitation Contribution (+/-): 0.3946 % / 0.7479 %
||T1||/||T2|| : 9.3018
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 | | 0.697969 |
| 3 6 | 1 1 | 30 | | 0.697955 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.024306 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024307 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.023523 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.023523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7355 %
Double Excitation Contribution (+/-): 0.4328 % / 0.8317 %
||T1||/||T2|| : 8.8366
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 | | 0.700128 |
| 3 6 | 1 1 | 30 | | -0.700126 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.025186 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.025187 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.024359 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.024359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9860 %
Double Excitation Contribution (+/-): 0.7278 % / 1.2861 %
||T1||/||T2|| : 6.9752
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 | | 0.696903 |
| 7 2 | 1 1 | 10 | | 0.696842 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.035081 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.037754 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.035086 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.037760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028383
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 : -199.2544572858953700
Iter. 1: Coupled cluster CCSD energy : -199.2488166386912951
Iter. 2: Coupled cluster CCSD energy : -199.2551439478611144
Iter. 3: Coupled cluster CCSD energy : -199.2557752322386477
Iter. 4: Coupled cluster CCSD energy : -199.2558198948580639
Iter. 5: Coupled cluster CCSD energy : -199.2558304624202776
Iter. 6: Coupled cluster CCSD energy : -199.2558242410288187
Iter. 7: Coupled cluster CCSD energy : -199.2558222495448206
Iter. 8: Coupled cluster CCSD energy : -199.2558220440394621
Iter. 9: Coupled cluster CCSD energy : -199.2558219689780685
Iter. 10: Coupled cluster CCSD energy : -199.2558219668487141
CCSD energy converged to within 0.10D-07 is -199.255821966849
Final 2-norm of the CC vector function: 4.74088330D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7194867902
Total RSTAR energy: -199.2544572859
Total CCSD energy: -199.2558219668
+--------------------------------------------+
! 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 0.9229433436 25.1145659259
2 0.9318281011 25.3563324771
3 1.0887395058 29.6261089956
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.332878623278077
@@ 1 2 -198.323993865731893
@@ 1 3 -198.167082461094225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3956 %
Double Excitation Contribution : 97.6044 %
||T1||/||T2|| : 0.1567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.107917 |
| 7 7 | 1 1 | 89 | | 0.107917 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.595588 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.269436 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.595588 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.269436 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.202491 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.202491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.030956
Printed all double excitations greater than 0.197590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0541 %
Double Excitation Contribution : 91.9459 %
||T1||/||T2|| : 0.2960
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 | | -0.239913 |
| 6 6 | 1 1 | 82 | | 0.094470 |
| 7 7 | 1 1 | 89 | | 0.094470 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.574430 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.255980 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.574430 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.255980 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.201306 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.201306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.056759
Printed all double excitations greater than 0.191777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4896 %
Double Excitation Contribution : 3.5104 %
||T1||/||T2|| : 5.2428
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 | | 0.201150 |
| 3 3 | 1 1 | 47 | | -0.201150 |
| 6 6 | 1 1 | 82 | | 0.664221 |
| 7 7 | 1 1 | 89 | | -0.664221 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.042051 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.042051 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045353 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045353 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.042368 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.042368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037472
--------------------------
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 0.9922714975 27.0010809596
2 1.0542578885 28.6878164602
3 1.0588215060 28.8119988106
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.263550469328351
@@ 1 2 -198.201564078353215
@@ 1 3 -198.197000460811353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2593 %
Double Excitation Contribution (+/-): 0.2699 % / 0.4708 %
||T1||/||T2|| : 11.5764
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 | | 0.213664 |
| 2 2 | 1 1 | 40 | | 0.306716 |
| 3 3 | 1 1 | 47 | | 0.306716 |
| 5 5 | 1 2 | 68 | | 0.365085 |
| 6 6 | 1 1 | 82 | | 0.551081 |
| 7 7 | 1 1 | 89 | | 0.551081 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.018444 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.018312 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.018312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1325 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6590 %
||T1||/||T2|| : 10.6902
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 | | 0.277569 |
| 3 3 | 1 1 | 47 | | -0.277569 |
| 6 6 | 1 1 | 82 | | 0.645835 |
| 7 7 | 1 1 | 89 | | -0.645835 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.026711 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.019074 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.019074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6480 %
Double Excitation Contribution (+/-): 0.2635 % / 1.0885 %
||T1||/||T2|| : 8.5419
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 | | 0.534895 |
| 5 5 | 1 2 | 68 | | -0.759726 |
| 5 5 | 2 2 | 69 | | 0.274632 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.029348 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.028709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023255
*******************************************************************************
--------------------------
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 0.3679946797 10.0136446161
2 0.9042430723 24.6057056599
3 1.0813230922 29.4242981181
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.887827287163560
@@ 2 2 -198.351578894534867
@@ 2 3 -198.174498874607508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5306 %
Double Excitation Contribution : 3.4694 %
||T1||/||T2|| : 5.2748
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 | | 0.952716 |
| 5 6 | 2 1 | 53 | | -0.227201 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.089214 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050811 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.046697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4617 %
Double Excitation Contribution : 4.5383 %
||T1||/||T2|| : 4.5863
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 | | 0.215848 |
| 5 6 | 2 1 | 53 | | 0.939101 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.059606 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.045478 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.057272 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051224 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.050005 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.045457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0777 %
Double Excitation Contribution : 5.9223 %
||T1||/||T2|| : 3.9856
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 | | 0.958269 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.051461 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.050478 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.128967 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.072884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048672
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077677513 8.3747865275
2 0.8808304691 23.9686163175
3 1.0509641467 28.5981891873
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.948054215569613
@@ 2 2 -198.374991497784663
@@ 2 3 -198.204857820127813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.2046 % / 0.7936 %
||T1||/||T2|| : 9.9593
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 | | 0.959054 |
| 5 6 | 2 1 | 53 | | -0.250840 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.036793 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.024251 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6536 %
Double Excitation Contribution (+/-): 0.3299 % / 1.0164 %
||T1||/||T2|| : 8.5601
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 | | 0.220738 |
| 5 6 | 1 1 | 52 | | 0.236451 |
| 5 6 | 2 1 | 53 | | 0.931046 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.029643 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.029577 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.024095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0091 %
Double Excitation Contribution (+/-): 0.5602 % / 1.4307 %
||T1||/||T2|| : 7.0163
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 | | 0.946639 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.045873 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.066100 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.037579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
*******************************************************************************
--------------------------
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 0.3679946797 10.0136446161
2 0.9042430723 24.6057056599
3 1.0813230922 29.4242981181
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.887827287163532
@@ 3 2 -198.351578894534839
@@ 3 3 -198.174498874607508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5306 %
Double Excitation Contribution : 3.4694 %
||T1||/||T2|| : 5.2748
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 | | 0.952716 |
| 5 7 | 2 1 | 56 | | -0.227201 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.046697 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.089214 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4617 %
Double Excitation Contribution : 4.5383 %
||T1||/||T2|| : 4.5863
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 | | 0.215848 |
| 5 7 | 2 1 | 56 | | 0.939101 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.045478 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.059606 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.057272 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051224 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.045457 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.050005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0777 %
Double Excitation Contribution : 5.9223 %
||T1||/||T2|| : 3.9856
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 | | 0.958269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.051461 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.128967 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.072884 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.050478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048672
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077677513 8.3747865275
2 0.8808304691 23.9686163175
3 1.0509641467 28.5981891873
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.948054215569613
@@ 3 2 -198.374991497784663
@@ 3 3 -198.204857820127785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0019 %
Double Excitation Contribution (+/-): 0.2046 % / 0.7936 %
||T1||/||T2|| : 9.9593
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 | | 0.959054 |
| 5 7 | 2 1 | 56 | | -0.250840 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.036793 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028058 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.024251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6536 %
Double Excitation Contribution (+/-): 0.3299 % / 1.0164 %
||T1||/||T2|| : 8.5601
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 | | 0.220738 |
| 5 7 | 1 1 | 55 | | 0.236451 |
| 5 7 | 2 1 | 56 | | 0.931046 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.029643 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.029577 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.024095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0091 %
Double Excitation Contribution (+/-): 0.5602 % / 1.4307 %
||T1||/||T2|| : 7.0163
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 | | 0.946639 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.045873 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.066100 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.037579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028220
*******************************************************************************
--------------------------
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 0.9229430821 25.1145588098
2 1.0834261313 29.4815247221
3 1.0887393118 29.6261037190
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.332878884790347
@@ 4 2 -198.172395835540556
@@ 4 3 -198.167082655008187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3364 %
Double Excitation Contribution : 98.6636 %
||T1||/||T2|| : 0.1164
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 | | -0.080602 |
| 7 6 | 1 1 | 30 | | -0.080602 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.889670 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.201237 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.201237 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.302480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.023120
Printed all double excitations greater than 0.198659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9439 %
Double Excitation Contribution : 3.0561 %
||T1||/||T2|| : 5.6322
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 | | 0.212040 |
| 3 2 | 1 1 | 10 | | -0.212040 |
| 6 7 | 1 1 | 37 | | 0.662380 |
| 7 6 | 1 1 | 30 | | -0.662380 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.041612 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.041612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6247 %
Double Excitation Contribution : 4.3753 %
||T1||/||T2|| : 4.6750
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 | | 0.200241 |
| 3 2 | 1 1 | 10 | | 0.200241 |
| 6 7 | 1 1 | 37 | | 0.661239 |
| 7 6 | 1 1 | 30 | | 0.661239 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.090292 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.047720 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.042178 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.042178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041834
*******************************************************************************
--------------------------
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 0.8974956075 24.4220978023
2 1.0542622003 28.6879337909
3 1.0852555089 29.5313046180
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.358326359353953
@@ 4 2 -198.201559766528987
@@ 4 3 -198.170566457972654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3095 %
Double Excitation Contribution (+/-): 0.2339 % / 95.4566 %
||T1||/||T2|| : 0.2122
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 | | 0.144857 |
| 7 6 | 1 1 | 30 | | -0.144857 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.889210 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.200348 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.200348 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.252113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.041519
Printed all double excitations greater than 0.195643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1326 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6590 %
||T1||/||T2|| : 10.6906
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 | | 0.277566 |
| 3 2 | 1 1 | 10 | | 0.277566 |
| 6 7 | 1 1 | 37 | | 0.645836 |
| 7 6 | 1 1 | 30 | | 0.645837 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.019069 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.019069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7522 %
Double Excitation Contribution (+/-): 0.2410 % / 1.0068 %
||T1||/||T2|| : 8.8961
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 | | -0.222762 |
| 3 2 | 1 1 | 10 | | 0.222762 |
| 6 7 | 1 1 | 37 | | -0.665687 |
| 7 6 | 1 1 | 30 | | 0.665687 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.041041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022341
*******************************************************************************
--------------------------
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 0.7689725177 20.9248066257
2 0.9342137486 25.4212492480
3 1.0232490333 27.8440225862
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.486849449160019
@@ 5 2 -198.321608218225919
@@ 5 3 -198.232572933598391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3124 %
Double Excitation Contribution : 3.6876 %
||T1||/||T2|| : 5.1106
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 | | 0.261519 |
| 3 7 | 1 1 | 90 | | 0.261519 |
| 5 1 | 1 3 | 29 | | 0.888254 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088240 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196278
Printed all double excitations greater than 0.038406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4184 %
Double Excitation Contribution : 3.5816 %
||T1||/||T2|| : 5.1885
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 | | -0.690939 |
| 3 7 | 1 1 | 90 | | 0.690939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.049189 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.049189 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.060647 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.060647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4672 %
Double Excitation Contribution : 4.5328 %
||T1||/||T2|| : 4.5892
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 | | 0.607572 |
| 3 7 | 1 1 | 90 | | 0.607572 |
| 5 1 | 1 3 | 29 | | -0.343013 |
| 5 1 | 2 3 | 30 | | -0.256697 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.056755 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.056755 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.043674 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.054031 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.054031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195415
Printed all double excitations greater than 0.042581
*******************************************************************************
--------------------------
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 0.5760944077 15.6763262704
2 0.8726408932 23.7457666212
3 0.9095430641 24.7499257724
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.679727559102133
@@ 5 2 -198.383181073685336
@@ 5 3 -198.346278902762549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3453 %
Double Excitation Contribution (+/-): 0.1401 % / 0.5146 %
||T1||/||T2|| : 12.3183
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 | | 0.951646 |
| 5 1 | 2 3 | 30 | | -0.278725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003943 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008113 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.010246 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007305 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004260 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007376 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007376 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004175 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.011568 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005989 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005865 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005865 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014036 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.009396 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006334 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003654 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007907 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007907 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.013258 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007303 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004017 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004017 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008956 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.005984 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007091 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003483 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003812 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009973 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006361 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005299 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006986 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008929 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003537 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004287 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003383 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003468 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005394 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003468 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005394 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005299 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004234 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006986 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008929 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003537 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004287 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003383 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003465 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005042 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003449 |
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003443 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008197 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004782 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004151 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003935 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003494 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004782 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004151 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003935 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003494 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.008771 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004758 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003329 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004431 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004205 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003437 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003355 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009327 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012677 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003671 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004758 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003329 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004431 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004205 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003437 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003355 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009327 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012677 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003671 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008101 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004208 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003861 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003496 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008909 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005909 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003919 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003624 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004720 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004596 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006299 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007648 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004989 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.003788 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003753 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003753 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008101 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004208 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003861 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003496 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008909 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005909 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003919 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003624 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004720 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004596 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006299 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007648 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004989 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003753 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.003788 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9835 %
Double Excitation Contribution (+/-): 0.3294 % / 0.6871 %
||T1||/||T2|| : 9.8680
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 | | 0.683009 |
| 3 7 | 1 1 | 90 | | 0.683009 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024750 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.024750 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.021784 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.021784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7382 %
Double Excitation Contribution (+/-): 0.2961 % / 0.9658 %
||T1||/||T2|| : 8.8459
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 | | 0.696045 |
| 3 7 | 1 1 | 90 | | -0.696045 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024684 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.024684 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.028776 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.028776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022466
*******************************************************************************
--------------------------
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 0.6198509768 16.8670030815
2 0.8067993128 21.9541260811
3 1.0061267994 27.3781029014
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.635970990088822
@@ 6 2 -198.449022654043318
@@ 6 3 -198.249695167486806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2233 %
Double Excitation Contribution : 6.7767 %
||T1||/||T2|| : 3.7090
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 | | 0.935450 |
| 5 2 | 2 1 | 23 | | -0.226040 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.160969 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.069095 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.075230 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.070806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1084 %
Double Excitation Contribution : 3.8916 %
||T1||/||T2|| : 4.9695
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 | | 0.970071 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.069075 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.047360 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051791 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046749 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.055454 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.039905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8492 %
Double Excitation Contribution : 4.1508 %
||T1||/||T2|| : 4.8054
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 | | 0.955464 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.058732 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.058437 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.043672 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.041795 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.043710 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.053407 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.043730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040747
*******************************************************************************
--------------------------
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 0.5759412676 15.6721591160
2 0.7865305039 21.4025837335
3 0.9956741630 27.0936721981
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.679880699214749
@@ 6 2 -198.469291462983705
@@ 6 3 -198.260147803821638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5799 %
Double Excitation Contribution (+/-): 0.2046 % / 1.2155 %
||T1||/||T2|| : 8.3318
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 | | 0.957515 |
| 5 2 | 2 1 | 23 | | -0.245659 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.059847 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.034752 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025096 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.032503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7982 %
Double Excitation Contribution (+/-): 0.3414 % / 0.8604 %
||T1||/||T2|| : 9.0670
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 | | 0.981790 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.034897 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.023306 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.030346 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025041 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.023797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6856 %
Double Excitation Contribution (+/-): 0.3030 % / 1.0114 %
||T1||/||T2|| : 8.6650
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 | | 0.963043 |
| 5 2 | 2 1 | 23 | | -0.224424 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.028848 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.028168 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.029200 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.024491 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022929
*******************************************************************************
--------------------------
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 0.6198509768 16.8670030815
2 0.8067993128 21.9541260811
3 1.0061267994 27.3781029014
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.635970990088822
@@ 7 2 -198.449022654043318
@@ 7 3 -198.249695167486806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2233 %
Double Excitation Contribution : 6.7767 %
||T1||/||T2|| : 3.7090
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 | | 0.935450 |
| 5 3 | 2 1 | 26 | | -0.226040 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.160969 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.069095 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.075230 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.070806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1084 %
Double Excitation Contribution : 3.8916 %
||T1||/||T2|| : 4.9695
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 | | 0.970071 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.069075 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.047360 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051791 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.039905 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.055454 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8492 %
Double Excitation Contribution : 4.1508 %
||T1||/||T2|| : 4.8054
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 | | 0.955464 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.058732 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.058437 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.043672 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.041795 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.043710 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.053407 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.043730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040747
*******************************************************************************
--------------------------
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 0.5759412676 15.6721591160
2 0.7865305039 21.4025837335
3 0.9956741630 27.0936721981
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.679880699214749
@@ 7 2 -198.469291462983705
@@ 7 3 -198.260147803821638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5799 %
Double Excitation Contribution (+/-): 0.2046 % / 1.2155 %
||T1||/||T2|| : 8.3318
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 | | 0.957515 |
| 5 3 | 2 1 | 26 | | -0.245659 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.059847 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.034752 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025096 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.032503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7982 %
Double Excitation Contribution (+/-): 0.3414 % / 0.8604 %
||T1||/||T2|| : 9.0670
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 | | 0.981790 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.034897 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.023306 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.030346 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.023797 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6856 %
Double Excitation Contribution (+/-): 0.3030 % / 1.0114 %
||T1||/||T2|| : 8.6650
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 | | 0.963043 |
| 5 3 | 2 1 | 26 | | -0.224424 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.028848 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.028168 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.029200 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.024491 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022929
*******************************************************************************
--------------------------
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 0.9328574590 25.3843427305
2 0.9342137702 25.4212498346
3 1.0522382927 28.6328604632
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.322964507830619
@@ 8 2 -198.321608196669899
@@ 8 3 -198.203583674143232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4933 %
Double Excitation Contribution : 4.5067 %
||T1||/||T2|| : 4.6032
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 | | -0.687419 |
| 3 6 | 1 1 | 30 | | 0.687419 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049163 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.049163 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.072054 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.072054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4183 %
Double Excitation Contribution : 3.5817 %
||T1||/||T2|| : 5.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690940 |
| 3 6 | 1 1 | 30 | | 0.690940 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049190 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.049190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037851
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 : 1.8532 %
Double Excitation Contribution : 98.1468 %
||T1||/||T2|| : 0.1374
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 | | -0.084474 |
| 3 6 | 1 1 | 30 | | 0.084474 |
| 6 3 | 1 1 | 17 | | -0.044809 |
| 7 2 | 1 1 | 10 | | 0.044809 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.665396 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.665396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.027227
Printed all double excitations greater than 0.198138
*******************************************************************************
--------------------------
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 0.9095424253 24.7499083888
2 0.9343848003 25.4259038004
3 1.0560906597 28.7376887015
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.346279541597369
@@ 8 2 -198.321437166567080
@@ 8 3 -198.199731307152490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7382 %
Double Excitation Contribution (+/-): 0.2961 % / 0.9657 %
||T1||/||T2|| : 8.8460
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 | | 0.696045 |
| 3 6 | 1 1 | 30 | | 0.696045 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.024682 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024682 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.028778 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.028778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution (+/-): 0.3299 % / 0.8829 %
||T1||/||T2|| : 9.0252
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 | | 0.698816 |
| 3 6 | 1 1 | 30 | | -0.698816 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.024969 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9817 %
Double Excitation Contribution (+/-): 0.2086 % / 94.8098 %
||T1||/||T2|| : 0.2290
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 | | 0.123805 |
| 3 6 | 1 1 | 30 | | 0.123805 |
| 6 3 | 1 1 | 17 | | 0.094969 |
| 7 2 | 1 1 | 10 | | 0.094969 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.654119 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.654119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.044639
Printed all double excitations greater than 0.194955
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 : -199.2558219668487141
Iter. 1: Coupled cluster CC3 energy : -199.2696733923099828
Iter. 2: Coupled cluster CC3 energy : -199.2691666579671619
Iter. 3: Coupled cluster CC3 energy : -199.2695403624300923
Iter. 4: Coupled cluster CC3 energy : -199.2695585399110314
Iter. 5: Coupled cluster CC3 energy : -199.2695488951914911
Iter. 6: Coupled cluster CC3 energy : -199.2695479759258603
Iter. 7: Coupled cluster CC3 energy : -199.2695484675773230
Iter. 8: Coupled cluster CC3 energy : -199.2695482076918267
Iter. 9: Coupled cluster CC3 energy : -199.2695482549995347
Iter. 10: Coupled cluster CC3 energy : -199.2695482401393576
Iter. 11: Coupled cluster CC3 energy : -199.2695482463451526
CC3 energy converged to within 0.10D-07 is -199.269548246345
Final 2-norm of the CC vector function: 8.49307829D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7194867902
Total RSTAR energy: -199.2558219668
Total CC3 energy: -199.2695482463
+--------------------------------------------+
! 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= 1.088740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7480815108 20.3563334104
2 0.7691769847 20.9303704551
3 1.0882774416 29.6135355893
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.521466735559272
@@ 1 2 -198.500371261683739
@@ 1 3 -198.181270804785640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5705 %
Double Excitation Contribution : 99.4295 %
||T1||/||T2|| : 0.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.051097 |
| 7 7 | 1 1 | 89 | | 0.051097 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.613855 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.278011 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.613855 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.278011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.015107
Printed all double excitations greater than 0.199429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5874 %
Double Excitation Contribution : 97.4126 %
||T1||/||T2|| : 0.1630
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 | | -0.138392 |
| 6 6 | 1 1 | 82 | | 0.049628 |
| 7 7 | 1 1 | 89 | | 0.049628 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598617 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.270868 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598617 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.270868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.032171
Printed all double excitations greater than 0.197396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1031 %
Double Excitation Contribution : 3.8969 %
||T1||/||T2|| : 4.9660
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 | | 0.198493 |
| 3 3 | 1 1 | 47 | | -0.198493 |
| 6 6 | 1 1 | 82 | | 0.663549 |
| 7 7 | 1 1 | 89 | | -0.663549 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.046045 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.046045 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.041212 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.041212 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.048904 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.048904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039481
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.088277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748096 20.356730
2 0.769190 20.930724
3 1.088277 29.613521
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.181271354200788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5706 %
Double Excitation Contribution : 99.4294 %
||T1||/||T2|| : 0.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.051100 |
| 7 7 | 1 1 | 89 | | 0.051100 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.613855 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.278011 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.613855 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.278011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.015107
Printed all double excitations greater than 0.199429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5874 %
Double Excitation Contribution : 97.4126 %
||T1||/||T2|| : 0.1630
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 | | -0.138392 |
| 6 6 | 1 1 | 82 | | 0.049628 |
| 7 7 | 1 1 | 89 | | 0.049628 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598617 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.270868 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598617 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.270868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.032171
Printed all double excitations greater than 0.197396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1031 %
Double Excitation Contribution : 3.8969 %
||T1||/||T2|| : 4.9660
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 | | 0.198493 |
| 3 3 | 1 1 | 47 | | -0.198493 |
| 6 6 | 1 1 | 82 | | 0.663549 |
| 7 7 | 1 1 | 89 | | -0.663549 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.046045 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.046045 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.041212 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.041212 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.048904 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.048904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039481
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= 0.769190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757985 20.625821
2 0.778155 21.174661
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= 0.778155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757727 20.618801
2 0.777920 21.168283
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= 0.777920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757733 20.618975
2 0.777926 21.168439
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.491622387793939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6109 %
Double Excitation Contribution : 99.3891 %
||T1||/||T2|| : 0.0784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.052983 |
| 7 7 | 1 1 | 89 | | 0.052983 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611771 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.279251 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611771 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.279251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.015632
Printed all double excitations greater than 0.199388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6953 %
Double Excitation Contribution : 97.3047 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.140847 |
| 6 6 | 1 1 | 82 | | 0.051246 |
| 7 7 | 1 1 | 89 | | 0.051246 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.596704 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.271782 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.596704 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.271782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.032834
Printed all double excitations greater than 0.197286
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758315 20.634801
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.758315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758299 20.634372
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.511249005616207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6131 %
Double Excitation Contribution : 99.3869 %
||T1||/||T2|| : 0.0785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.053083 |
| 7 7 | 1 1 | 89 | | 0.053083 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611653 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.279320 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611653 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.279320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.015660
Printed all double excitations greater than 0.199386
--------------------------
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= 1.058822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9935952886 27.0371031471
2 1.0552579622 28.7150298513
3 1.0562073630 28.7408643590
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.275952957751485
@@ 1 2 -198.214290284099292
@@ 1 3 -198.213340883381562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.3247 % / 0.5817 %
||T1||/||T2|| : 10.4560
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 | | 0.212502 |
| 2 2 | 1 1 | 40 | | 0.306472 |
| 3 3 | 1 1 | 47 | | 0.306472 |
| 5 5 | 1 2 | 68 | | 0.379597 |
| 6 6 | 1 1 | 82 | | 0.545730 |
| 7 7 | 1 1 | 89 | | 0.545730 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.2531 % / 0.7918 %
||T1||/||T2|| : 9.7314
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 | | 0.279656 |
| 3 3 | 1 1 | 47 | | -0.279656 |
| 6 6 | 1 1 | 82 | | 0.644232 |
| 7 7 | 1 1 | 89 | | -0.644232 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2994 %
Double Excitation Contribution (+/-): 0.3282 % / 1.3724 %
||T1||/||T2|| : 7.6029
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 | | 0.524496 |
| 5 5 | 1 2 | 68 | | -0.758573 |
| 5 5 | 2 2 | 69 | | 0.275884 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.032606 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.031674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026081
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= 1.056207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.993592 27.037006
2 1.055253 28.714904
3 1.056206 28.740828
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.213342205115538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.3247 % / 0.5816 %
||T1||/||T2|| : 10.4560
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 | | 0.212509 |
| 2 2 | 1 1 | 40 | | 0.306473 |
| 3 3 | 1 1 | 47 | | 0.306473 |
| 5 5 | 1 2 | 68 | | 0.379587 |
| 6 6 | 1 1 | 82 | | 0.545732 |
| 7 7 | 1 1 | 89 | | 0.545732 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.2531 % / 0.7918 %
||T1||/||T2|| : 9.7314
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 | | 0.279656 |
| 3 3 | 1 1 | 47 | | -0.279656 |
| 6 6 | 1 1 | 82 | | 0.644232 |
| 7 7 | 1 1 | 89 | | -0.644232 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2994 %
Double Excitation Contribution (+/-): 0.3282 % / 1.3724 %
||T1||/||T2|| : 7.6029
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 | | 0.524493 |
| 5 5 | 1 2 | 68 | | -0.758579 |
| 5 5 | 2 2 | 69 | | 0.275884 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.032607 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.031674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026081
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.993590 27.036971
2 1.055252 28.714858
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.214296603218145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.3247 % / 0.5816 %
||T1||/||T2|| : 10.4560
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 | | 0.212509 |
| 2 2 | 1 1 | 40 | | 0.306473 |
| 3 3 | 1 1 | 47 | | 0.306473 |
| 5 5 | 1 2 | 68 | | 0.379587 |
| 6 6 | 1 1 | 82 | | 0.545732 |
| 7 7 | 1 1 | 89 | | 0.545732 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.2531 % / 0.7918 %
||T1||/||T2|| : 9.7314
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 | | 0.279656 |
| 3 3 | 1 1 | 47 | | -0.279656 |
| 6 6 | 1 1 | 82 | | 0.644232 |
| 7 7 | 1 1 | 89 | | -0.644232 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.993590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.993559 27.036125
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.275988905142100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.3237 % / 0.5803 %
||T1||/||T2|| : 10.4701
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 | | 0.212499 |
| 2 2 | 1 1 | 40 | | 0.306445 |
| 3 3 | 1 1 | 47 | | 0.306445 |
| 5 5 | 1 2 | 68 | | 0.379540 |
| 6 6 | 1 1 | 82 | | 0.545776 |
| 7 7 | 1 1 | 89 | | 0.545776 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020788 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020495 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019015
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.081323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666165692 9.9761443215
2 0.9027053123 24.5638610810
3 1.0782900994 29.3417661859
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.902931677172944
@@ 2 2 -198.366842934058070
@@ 2 3 -198.191258146896729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8418 %
Double Excitation Contribution : 4.1582 %
||T1||/||T2|| : 4.8009
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 | | 0.948693 |
| 5 6 | 2 1 | 53 | | -0.228879 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.104250 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057356 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9698 %
Double Excitation Contribution : 6.0302 %
||T1||/||T2|| : 3.9475
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 | | 0.219082 |
| 5 6 | 2 1 | 53 | | 0.930627 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074603 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.058434 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.067019 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056751 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059953 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.059240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4967 %
Double Excitation Contribution : 8.5033 %
||T1||/||T2|| : 3.2803
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 | | 0.947273 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060088 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060382 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.171176 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.086706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058321
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366619 9.976199
2 0.902702 24.563760
3 1.078284 29.341602
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.191264198168511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8418 %
Double Excitation Contribution : 4.1582 %
||T1||/||T2|| : 4.8009
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 | | 0.948694 |
| 5 6 | 2 1 | 53 | | -0.228874 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.104250 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057356 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9697 %
Double Excitation Contribution : 6.0303 %
||T1||/||T2|| : 3.9475
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 | | 0.219070 |
| 5 6 | 2 1 | 53 | | 0.930630 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074603 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.058434 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.067019 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056751 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059953 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.059241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4967 %
Double Excitation Contribution : 8.5033 %
||T1||/||T2|| : 3.2803
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 | | 0.947275 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060088 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060382 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.171175 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.086706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058321
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= 0.902702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366779 9.980569
2 0.902670 24.562904
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.366878110254049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8651 %
Double Excitation Contribution : 4.1349 %
||T1||/||T2|| : 4.8150
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 | | 0.948877 |
| 5 6 | 2 1 | 53 | | -0.228637 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.103770 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057174 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195821
Printed all double excitations greater than 0.040669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0457 %
Double Excitation Contribution : 5.9543 %
||T1||/||T2|| : 3.9742
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 | | 0.218608 |
| 5 6 | 2 1 | 53 | | 0.931177 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073822 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057721 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.066660 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056586 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059517 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.058592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048803
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367236 9.993006
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367236 9.992999
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.902312267928238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9256 %
Double Excitation Contribution : 4.0744 %
||T1||/||T2|| : 4.8522
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 | | 0.949342 |
| 5 6 | 2 1 | 53 | | -0.228050 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.102516 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056681 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040370
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.050964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3070294860 8.3546973063
2 0.8798149603 23.9409829193
3 1.0485053821 28.5312827985
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.962518760384086
@@ 2 2 -198.389733286011250
@@ 2 3 -198.221042864248233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.2333 % / 0.9543 %
||T1||/||T2|| : 9.1217
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 | | 0.957361 |
| 5 6 | 2 1 | 53 | | -0.253431 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043162 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027197 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2005 %
Double Excitation Contribution (+/-): 0.4397 % / 1.3597 %
||T1||/||T2|| : 7.3873
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 | | 0.220185 |
| 5 6 | 1 1 | 52 | | 0.241938 |
| 5 6 | 2 1 | 53 | | 0.927190 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029842 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034384 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034541 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.029126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0823 %
Double Excitation Contribution (+/-): 0.8175 % / 2.1003 %
||T1||/||T2|| : 5.7683
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 | | 0.945911 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059710 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.034304 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.087836 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.044912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034163
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.048505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307029 8.354680
2 0.879808 23.940784
3 1.048494 28.530967
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.221054477279893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.2333 % / 0.9543 %
||T1||/||T2|| : 9.1217
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 | | 0.957362 |
| 5 6 | 2 1 | 53 | | -0.253427 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043162 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027198 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2005 %
Double Excitation Contribution (+/-): 0.4397 % / 1.3597 %
||T1||/||T2|| : 7.3873
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 | | 0.220166 |
| 5 6 | 1 1 | 52 | | 0.241929 |
| 5 6 | 2 1 | 53 | | 0.927196 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029842 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034384 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034542 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.029126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0823 %
Double Excitation Contribution (+/-): 0.8175 % / 2.1002 %
||T1||/||T2|| : 5.7683
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 | | 0.945915 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059710 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.034304 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.087835 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.044912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034163
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= 0.879808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307169 8.358500
2 0.879763 23.939560
Converged root to diff. 0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.389785578956520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8190 %
Double Excitation Contribution (+/-): 0.2322 % / 0.9487 %
||T1||/||T2|| : 9.1474
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 | | 0.957465 |
| 5 6 | 2 1 | 53 | | -0.253174 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.042963 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027120 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2221 %
Double Excitation Contribution (+/-): 0.4343 % / 1.3436 %
||T1||/||T2|| : 7.4329
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 | | 0.219938 |
| 5 6 | 1 1 | 52 | | 0.241423 |
| 5 6 | 2 1 | 53 | | 0.927514 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029504 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034184 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034364 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.028921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026667
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307618 8.370721
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307618 8.370723
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 -198.961929835143650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8381 %
Double Excitation Contribution (+/-): 0.2295 % / 0.9323 %
||T1||/||T2|| : 9.2232
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 | | 0.957748 |
| 5 6 | 2 1 | 53 | | -0.252508 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.042338 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026877 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021558
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.081323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666165692 9.9761443215
2 0.9027053123 24.5638610810
3 1.0782900994 29.3417661859
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.902931677172944
@@ 3 2 -198.366842934058042
@@ 3 3 -198.191258146896729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8418 %
Double Excitation Contribution : 4.1582 %
||T1||/||T2|| : 4.8009
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 | | 0.948693 |
| 5 7 | 2 1 | 56 | | -0.228879 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049354 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.104250 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9698 %
Double Excitation Contribution : 6.0302 %
||T1||/||T2|| : 3.9475
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 | | 0.219082 |
| 5 7 | 2 1 | 56 | | 0.930627 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.058434 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074603 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.067019 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056751 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.059240 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4967 %
Double Excitation Contribution : 8.5033 %
||T1||/||T2|| : 3.2803
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 | | 0.947273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060088 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.171176 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.086706 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058321
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366619 9.976199
2 0.902702 24.563760
3 1.078284 29.341602
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.191264198168511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8418 %
Double Excitation Contribution : 4.1582 %
||T1||/||T2|| : 4.8009
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 | | 0.948694 |
| 5 7 | 2 1 | 56 | | -0.228874 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049354 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.104250 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195798
Printed all double excitations greater than 0.040783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9697 %
Double Excitation Contribution : 6.0303 %
||T1||/||T2|| : 3.9475
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 | | 0.219070 |
| 5 7 | 2 1 | 56 | | 0.930630 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.058434 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074603 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.067019 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056751 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.059241 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4967 %
Double Excitation Contribution : 8.5033 %
||T1||/||T2|| : 3.2803
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 | | 0.947275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060088 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.171175 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.086706 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058321
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= 0.902702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366779 9.980569
2 0.902670 24.562904
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.366878110254049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8651 %
Double Excitation Contribution : 4.1349 %
||T1||/||T2|| : 4.8150
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 | | 0.948877 |
| 5 7 | 2 1 | 56 | | -0.228637 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049292 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.103770 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195821
Printed all double excitations greater than 0.040669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0457 %
Double Excitation Contribution : 5.9543 %
||T1||/||T2|| : 3.9742
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 | | 0.218608 |
| 5 7 | 2 1 | 56 | | 0.931177 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057721 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073822 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.066660 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056586 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.058592 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048803
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367236 9.993006
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367236 9.992999
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.902312267928238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9256 %
Double Excitation Contribution : 4.0744 %
||T1||/||T2|| : 4.8522
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 | | 0.949342 |
| 5 7 | 2 1 | 56 | | -0.228050 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049133 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.102516 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040370
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.050964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3070294860 8.3546973063
2 0.8798149603 23.9409829193
3 1.0485053821 28.5312827985
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.962518760384086
@@ 3 2 -198.389733286011250
@@ 3 3 -198.221042864248233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.2333 % / 0.9543 %
||T1||/||T2|| : 9.1217
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 | | 0.957361 |
| 5 7 | 2 1 | 56 | | -0.253431 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043162 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031463 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2005 %
Double Excitation Contribution (+/-): 0.4397 % / 1.3597 %
||T1||/||T2|| : 7.3873
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 | | 0.220185 |
| 5 7 | 1 1 | 55 | | 0.241938 |
| 5 7 | 2 1 | 56 | | 0.927190 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029842 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034384 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034541 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.029126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0823 %
Double Excitation Contribution (+/-): 0.8175 % / 2.1003 %
||T1||/||T2|| : 5.7683
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 | | 0.945911 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059710 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.087836 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.044912 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034163
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.048505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307029 8.354680
2 0.879808 23.940784
3 1.048494 28.530967
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.221054477279893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.2333 % / 0.9543 %
||T1||/||T2|| : 9.1217
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 | | 0.957362 |
| 5 7 | 2 1 | 56 | | -0.253427 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043162 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031463 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2005 %
Double Excitation Contribution (+/-): 0.4397 % / 1.3597 %
||T1||/||T2|| : 7.3873
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 | | 0.220166 |
| 5 7 | 1 1 | 55 | | 0.241929 |
| 5 7 | 2 1 | 56 | | 0.927196 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029842 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034384 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034542 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.029126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0823 %
Double Excitation Contribution (+/-): 0.8175 % / 2.1002 %
||T1||/||T2|| : 5.7683
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 | | 0.945915 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059710 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.087835 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.044912 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034163
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= 0.879808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307169 8.358500
2 0.879763 23.939560
Converged root to diff. 0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.389785578956520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8190 %
Double Excitation Contribution (+/-): 0.2322 % / 0.9487 %
||T1||/||T2|| : 9.1474
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 | | 0.957465 |
| 5 7 | 2 1 | 56 | | -0.253174 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.042963 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031331 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2221 %
Double Excitation Contribution (+/-): 0.4343 % / 1.3436 %
||T1||/||T2|| : 7.4329
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 | | 0.219938 |
| 5 7 | 1 1 | 55 | | 0.241423 |
| 5 7 | 2 1 | 56 | | 0.927514 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029504 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034184 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034364 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.028921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026667
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307618 8.370721
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307618 8.370723
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 -198.961929835143650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8381 %
Double Excitation Contribution (+/-): 0.2295 % / 0.9323 %
||T1||/||T2|| : 9.2232
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 | | 0.957748 |
| 5 7 | 2 1 | 56 | | -0.252508 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.042338 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030952 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021558
*******************************************************************************
--------------------------
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= 1.088739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7480817363 20.3563395479
2 1.0842655283 29.5043658767
3 1.0882773243 29.6135323981
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.521466510009105
@@ 4 2 -198.185282718025860
@@ 4 3 -198.181270922059525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3157 %
Double Excitation Contribution : 99.6843 %
||T1||/||T2|| : 0.0563
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 | | -0.038009 |
| 7 6 | 1 1 | 30 | | -0.038009 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913242 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206801 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206801 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.011237
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3229 %
Double Excitation Contribution : 3.6771 %
||T1||/||T2|| : 5.1181
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 | | 0.212155 |
| 3 2 | 1 1 | 10 | | -0.212155 |
| 6 7 | 1 1 | 37 | | 0.659988 |
| 7 6 | 1 1 | 30 | | -0.659988 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4558 %
Double Excitation Contribution : 4.5442 %
||T1||/||T2|| : 4.5832
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 | | 0.197823 |
| 3 2 | 1 1 | 10 | | 0.197823 |
| 6 7 | 1 1 | 37 | | 0.661310 |
| 7 6 | 1 1 | 30 | | 0.661310 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.053089 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043379 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043379 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.048739 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.048739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042634
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= 1.088277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748097 20.356760
2 1.084265 29.504351
3 1.088277 29.613520
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.181271372105755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3157 %
Double Excitation Contribution : 99.6843 %
||T1||/||T2|| : 0.0563
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 | | -0.038011 |
| 7 6 | 1 1 | 30 | | -0.038011 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913242 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206801 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206801 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.011238
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3229 %
Double Excitation Contribution : 3.6771 %
||T1||/||T2|| : 5.1181
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 | | 0.212155 |
| 3 2 | 1 1 | 10 | | -0.212155 |
| 6 7 | 1 1 | 37 | | 0.659988 |
| 7 6 | 1 1 | 30 | | -0.659988 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4558 %
Double Excitation Contribution : 4.5442 %
||T1||/||T2|| : 4.5832
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 | | 0.197823 |
| 3 2 | 1 1 | 10 | | 0.197823 |
| 6 7 | 1 1 | 37 | | 0.661310 |
| 7 6 | 1 1 | 30 | | 0.661310 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.053091 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043379 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043379 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.048739 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.048739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195403
Printed all double excitations greater than 0.042634
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.084265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748231 20.360403
2 1.084260 29.504218
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.185288159259187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3159 %
Double Excitation Contribution : 99.6841 %
||T1||/||T2|| : 0.0563
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 | | -0.038022 |
| 7 6 | 1 1 | 30 | | -0.038022 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913216 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206814 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206814 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.011241
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3229 %
Double Excitation Contribution : 3.6771 %
||T1||/||T2|| : 5.1181
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 | | 0.212155 |
| 3 2 | 1 1 | 10 | | -0.212155 |
| 6 7 | 1 1 | 37 | | 0.659988 |
| 7 6 | 1 1 | 30 | | -0.659988 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038351
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758586 20.642186
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.758586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758291 20.634138
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.758291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758299 20.634368
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.511249135510241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3399 %
Double Excitation Contribution : 99.6601 %
||T1||/||T2|| : 0.0584
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 | | -0.039523 |
| 7 6 | 1 1 | 30 | | -0.039523 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.910616 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.207919 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.207919 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.247093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.011660
Printed all double excitations greater than 0.199660
*******************************************************************************
--------------------------
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= 1.085256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7144016792 19.4398585731
2 1.0552761462 28.7155246605
3 1.0850341628 29.5252814852
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.555146567138138
@@ 4 2 -198.214272100193853
@@ 4 3 -198.184514083533116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0578 %
Double Excitation Contribution (+/-): 0.2113 % / 98.7309 %
||T1||/||T2|| : 0.1034
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 | | 0.069582 |
| 7 6 | 1 1 | 30 | | -0.069582 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923541 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206286 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.020570
Printed all double excitations greater than 0.198939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9539 %
Double Excitation Contribution (+/-): 0.2534 % / 0.7927 %
||T1||/||T2|| : 9.7259
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 | | 0.279691 |
| 3 2 | 1 1 | 10 | | 0.279691 |
| 6 7 | 1 1 | 37 | | 0.644212 |
| 7 6 | 1 1 | 30 | | 0.644212 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021748 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5700 %
Double Excitation Contribution (+/-): 0.3185 % / 1.1114 %
||T1||/||T2|| : 8.3025
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 | | -0.221861 |
| 3 2 | 1 1 | 10 | | 0.221861 |
| 6 7 | 1 1 | 37 | | -0.665281 |
| 7 6 | 1 1 | 30 | | 0.665281 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.025988 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.023988 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023916
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= 1.085034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.714410 19.440080
2 1.055276 28.715514
3 1.085034 29.525270
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.184514518141640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0579 %
Double Excitation Contribution (+/-): 0.2113 % / 98.7308 %
||T1||/||T2|| : 0.1034
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 | | 0.069584 |
| 7 6 | 1 1 | 30 | | -0.069584 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923540 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206286 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.020571
Printed all double excitations greater than 0.198939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9539 %
Double Excitation Contribution (+/-): 0.2534 % / 0.7927 %
||T1||/||T2|| : 9.7259
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 | | 0.279691 |
| 3 2 | 1 1 | 10 | | 0.279691 |
| 6 7 | 1 1 | 37 | | 0.644212 |
| 7 6 | 1 1 | 30 | | 0.644212 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021748 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5700 %
Double Excitation Contribution (+/-): 0.3185 % / 1.1114 %
||T1||/||T2|| : 8.3025
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 | | -0.221861 |
| 3 2 | 1 1 | 10 | | 0.221861 |
| 6 7 | 1 1 | 37 | | -0.665281 |
| 7 6 | 1 1 | 30 | | 0.665281 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.025988 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.023988 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023916
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.715499 19.469725
2 1.055255 28.714957
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.214292955328119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0657 %
Double Excitation Contribution (+/-): 0.2112 % / 98.7230 %
||T1||/||T2|| : 0.1038
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 | | 0.069862 |
| 7 6 | 1 1 | 30 | | -0.069862 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923251 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206441 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.020647
Printed all double excitations greater than 0.198931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.2531 % / 0.7919 %
||T1||/||T2|| : 9.7314
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 | | 0.279657 |
| 3 2 | 1 1 | 10 | | 0.279657 |
| 6 7 | 1 1 | 37 | | 0.644232 |
| 7 6 | 1 1 | 30 | | 0.644232 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021735 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.726850 19.778606
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.726850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.726502 19.769113
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.726502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.726512 19.769403
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.543036025410231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1526 %
Double Excitation Contribution (+/-): 0.2105 % / 98.6369 %
||T1||/||T2|| : 0.1080
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 | | 0.072842 |
| 7 6 | 1 1 | 30 | | -0.072842 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.920410 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.207813 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.207813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.021472
Printed all double excitations greater than 0.198844
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.023249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7651173103 20.8199010952
2 0.9346182772 25.4322570300
3 1.0207979320 27.7773247272
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.504430936085782
@@ 5 2 -198.334929969165671
@@ 5 3 -198.248750314387905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6404 %
Double Excitation Contribution : 4.3596 %
||T1||/||T2|| : 4.6838
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 | | 0.242887 |
| 3 7 | 1 1 | 90 | | 0.242887 |
| 5 1 | 1 3 | 29 | | 0.895519 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100436 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3572 %
Double Excitation Contribution : 4.6428 %
||T1||/||T2|| : 4.5319
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 | | -0.686962 |
| 3 7 | 1 1 | 90 | | 0.686962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.057063 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.057063 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068355 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2500 %
Double Excitation Contribution : 6.7500 %
||T1||/||T2|| : 3.7168
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 | | 0.603564 |
| 3 7 | 1 1 | 90 | | 0.603564 |
| 5 1 | 1 3 | 29 | | -0.332728 |
| 5 1 | 2 3 | 30 | | -0.244660 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.065591 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.065591 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.054626 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062540 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062540 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.057915 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.052148 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.057915 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.052148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051961
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765121 20.820008
2 0.934615 25.432169
3 1.020794 27.777231
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.248753776036210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6404 %
Double Excitation Contribution : 4.3596 %
||T1||/||T2|| : 4.6838
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 | | 0.242900 |
| 3 7 | 1 1 | 90 | | 0.242900 |
| 5 1 | 1 3 | 29 | | 0.895512 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100435 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3572 %
Double Excitation Contribution : 4.6428 %
||T1||/||T2|| : 4.5319
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 | | -0.686962 |
| 3 7 | 1 1 | 90 | | 0.686962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.057063 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.057063 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068355 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2500 %
Double Excitation Contribution : 6.7500 %
||T1||/||T2|| : 3.7168
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 | | 0.603564 |
| 3 7 | 1 1 | 90 | | 0.603564 |
| 5 1 | 1 3 | 29 | | -0.332728 |
| 5 1 | 2 3 | 30 | | -0.244660 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.065591 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.065591 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.054626 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062540 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062540 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.057915 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.052148 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.057915 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.052148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051961
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= 0.934615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765281 20.824353
2 0.934565 25.430815
Converged root to diff. 0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.334982975287346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6525 %
Double Excitation Contribution : 4.3475 %
||T1||/||T2|| : 4.6906
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 | | 0.243385 |
| 3 7 | 1 1 | 90 | | 0.243385 |
| 5 1 | 1 3 | 29 | | 0.895321 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100245 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3880 %
Double Excitation Contribution : 4.6120 %
||T1||/||T2|| : 4.5478
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 | | -0.687079 |
| 3 7 | 1 1 | 90 | | 0.687079 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.056899 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.056899 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068151 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042951
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765576 20.832393
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765576 20.832381
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.503972304094248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6742 %
Double Excitation Contribution : 4.3258 %
||T1||/||T2|| : 4.7029
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 | | 0.244310 |
| 3 7 | 1 1 | 90 | | 0.244310 |
| 5 1 | 1 3 | 29 | | 0.894946 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.099896 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041597
*******************************************************************************
--------------------------
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= 0.909543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5761983756 15.6791553807
2 0.8714826694 23.7142497499
3 0.8983607648 24.4456399314
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.693349870705191
@@ 5 2 -198.398065576926911
@@ 5 3 -198.371187481497429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2603 %
Double Excitation Contribution (+/-): 0.1540 % / 0.5858 %
||T1||/||T2|| : 11.5837
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 | | 0.951411 |
| 5 1 | 2 3 | 30 | | -0.278544 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004056 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008772 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011089 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007542 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004483 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007798 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007798 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012082 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006335 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006122 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006122 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016087 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010081 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006580 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008707 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008707 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014376 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007911 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004304 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004304 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009436 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003599 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003854 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010638 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006718 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005567 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007753 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009877 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003859 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004613 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003481 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005527 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005527 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005567 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004453 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007753 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009877 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003859 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004613 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003481 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003561 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 |
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008850 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004934 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004081 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004934 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004081 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009147 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003498 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005034 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003564 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010167 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013546 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003929 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003498 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005034 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003564 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010167 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013546 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003929 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009210 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004663 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004140 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003639 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010061 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006559 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004308 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003721 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006915 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005670 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006886 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008136 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005267 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004459 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004266 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004266 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009210 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004663 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004140 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003639 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010061 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006559 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004308 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003721 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006915 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005670 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006886 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008136 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005267 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004266 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004459 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8403 %
Double Excitation Contribution (+/-): 0.4114 % / 2.7483 %
||T1||/||T2|| : 5.5361
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 | | 0.676439 |
| 3 7 | 1 1 | 90 | | 0.676439 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.094418 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.094418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2218 %
Double Excitation Contribution (+/-): 0.3679 % / 20.4103 %
||T1||/||T2|| : 1.9526
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 | | 0.625571 |
| 3 7 | 1 1 | 90 | | -0.625571 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.294926 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.294926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.178013
Printed all double excitations greater than 0.091166
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= 0.898361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576206 15.679365
2 0.871483 23.714247
3 0.898474 24.448708
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= 0.898474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576206 15.679363
2 0.871483 23.714253
3 0.898473 24.448703
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.371074928178757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2603 %
Double Excitation Contribution (+/-): 0.1540 % / 0.5858 %
||T1||/||T2|| : 11.5837
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 | | 0.951410 |
| 5 1 | 2 3 | 30 | | -0.278544 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004056 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008772 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011089 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007542 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004483 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007798 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007798 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012082 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006335 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006122 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006122 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016087 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010081 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006580 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008707 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008707 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014376 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007911 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004304 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004304 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009436 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003599 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003854 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010637 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006718 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005567 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007753 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009876 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003859 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004613 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003481 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005527 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005527 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005567 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004453 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007753 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009876 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003859 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004613 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003481 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003561 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 |
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008850 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004934 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004081 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004934 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004081 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009147 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003497 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005035 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003564 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010167 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013546 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003929 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003497 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005035 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003564 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010167 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013546 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003929 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009210 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004663 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004140 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003639 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010061 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006558 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004308 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003721 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006917 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005670 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006886 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008136 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005267 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004459 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004266 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004266 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009210 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004663 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004140 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003639 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010061 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006558 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004308 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003721 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006917 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005670 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006886 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008136 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005267 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004266 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004459 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8418 %
Double Excitation Contribution (+/-): 0.4111 % / 2.7470 %
||T1||/||T2|| : 5.5375
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 | | 0.676446 |
| 3 7 | 1 1 | 90 | | 0.676446 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.094396 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.094396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5098 %
Double Excitation Contribution (+/-): 0.3680 % / 20.1222 %
||T1||/||T2|| : 1.9699
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 | | 0.626689 |
| 3 7 | 1 1 | 90 | | -0.626689 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.292723 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.292723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.178337
Printed all double excitations greater than 0.090532
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= 0.871483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576242 15.680339
2 0.871513 23.715069
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.398035454357625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2608 %
Double Excitation Contribution (+/-): 0.1539 % / 0.5854 %
||T1||/||T2|| : 11.5876
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 | | 0.951418 |
| 5 1 | 2 3 | 30 | | -0.278525 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004055 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008769 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011084 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007541 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004482 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007796 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007796 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012080 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006334 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006120 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006120 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016077 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010077 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006579 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008702 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008702 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014372 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007907 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004302 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004302 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009434 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003598 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003853 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010634 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006716 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005565 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007747 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009869 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003857 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004611 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003480 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005526 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005526 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005565 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004451 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007747 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009869 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003857 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004611 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003480 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003560 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 |
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008846 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004933 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004080 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004933 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004080 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009143 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003495 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005032 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003563 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010162 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013540 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003928 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003495 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005032 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003563 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010162 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013540 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003928 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009206 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004662 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004138 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003638 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010056 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006554 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004307 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003720 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006898 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005663 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006883 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008133 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005265 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004458 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004264 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004264 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009206 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004662 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004138 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003638 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010056 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006554 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004307 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003720 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006898 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005663 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006883 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008133 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005265 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004264 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004458 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9086 %
Double Excitation Contribution (+/-): 0.4106 % / 2.6807 %
||T1||/||T2|| : 5.5989
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 | | 0.676650 |
| 3 7 | 1 1 | 90 | | 0.676650 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.092851 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.092851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035165
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576569 15.689230
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576568 15.689224
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 -198.692979848848751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2651 %
Double Excitation Contribution (+/-): 0.1532 % / 0.5818 %
||T1||/||T2|| : 11.6220
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 | | 0.951480 |
| 5 1 | 2 3 | 30 | | -0.278363 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004052 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008737 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011043 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007535 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004473 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007779 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007779 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004449 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012062 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006323 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006104 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006104 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015968 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010048 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006572 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003705 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008658 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008658 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014327 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007878 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004287 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004287 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009410 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006092 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007290 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003594 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003852 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010604 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006703 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005554 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007700 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009814 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003840 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004594 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003476 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005523 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005523 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005554 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004443 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007700 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009814 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003840 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004594 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003476 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003551 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005140 |
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003452 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008808 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004930 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004220 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004070 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003431 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004930 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004220 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004070 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003431 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009129 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003473 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005013 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004394 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004334 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003559 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010117 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013505 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003918 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003473 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005013 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004394 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004334 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003559 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010117 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013505 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003918 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009140 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004638 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004127 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003633 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009988 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006515 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004288 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003715 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006805 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005605 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006845 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008114 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005254 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004407 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004238 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004238 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009140 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004638 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004127 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003633 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009988 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006515 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004288 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003715 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006805 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005605 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006845 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008114 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005254 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004238 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004407 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003429
*******************************************************************************
--------------------------
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= 1.006127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6138709994 16.7042796201
2 0.8073860466 21.9700919192
3 1.0055551640 27.3625479118
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.655677246942417
@@ 6 2 -198.462162199768329
@@ 6 3 -198.263993082347810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2313 %
Double Excitation Contribution : 9.7687 %
||T1||/||T2|| : 3.0392
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 | | 0.919511 |
| 5 2 | 2 1 | 23 | | -0.225485 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.212269 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065494 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075050 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090781 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1074 %
Double Excitation Contribution : 4.8926 %
||T1||/||T2|| : 4.4090
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 | | 0.965470 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080834 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052526 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.059153 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053945 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045550 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.063357 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2996 %
Double Excitation Contribution : 5.7004 %
||T1||/||T2|| : 4.0673
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 | | 0.948791 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.067930 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.076156 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.048034 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067957 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059884 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047751
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= 1.005555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613872 16.704301
2 0.807385 21.970062
3 1.005555 27.362530
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.263993729717384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2313 %
Double Excitation Contribution : 9.7687 %
||T1||/||T2|| : 3.0392
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 | | 0.919511 |
| 5 2 | 2 1 | 23 | | -0.225485 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.212269 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065494 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075050 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090781 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1074 %
Double Excitation Contribution : 4.8926 %
||T1||/||T2|| : 4.4090
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 | | 0.965470 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080834 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052526 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.059153 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053945 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045550 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.063357 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2996 %
Double Excitation Contribution : 5.7004 %
||T1||/||T2|| : 4.0673
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 | | 0.948791 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.067930 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.076156 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.048034 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067957 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059884 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047751
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= 0.807385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614181 16.712711
2 0.807193 21.964848
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= 0.807193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614181 16.712717
2 0.807193 21.964840
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.462355215324635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3613 %
Double Excitation Contribution : 9.6387 %
||T1||/||T2|| : 3.0618
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 | | 0.920252 |
| 5 2 | 2 1 | 23 | | -0.225343 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.210189 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.064971 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.074895 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090276 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.190117
Printed all double excitations greater than 0.062093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1604 %
Double Excitation Contribution : 4.8396 %
||T1||/||T2|| : 4.4343
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 | | 0.965736 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080263 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052324 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.058729 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053519 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045139 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.062913 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.043998
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614465 16.720455
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614465 16.720445
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.655083165130037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4759 %
Double Excitation Contribution : 9.5241 %
||T1||/||T2|| : 3.0821
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 | | 0.920899 |
| 5 2 | 2 1 | 23 | | -0.225239 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.208334 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.064503 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.074750 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.089812 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190238
Printed all double excitations greater than 0.061722
*******************************************************************************
--------------------------
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= 0.995674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5727826749 15.5862094345
2 0.7876569819 21.4332367596
3 0.9955252706 27.0896206297
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.696765571483894
@@ 6 2 -198.481891264465190
@@ 6 3 -198.274022975721891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0392 %
Double Excitation Contribution (+/-): 0.2328 % / 1.7280 %
||T1||/||T2|| : 7.0711
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 | | 0.954032 |
| 5 2 | 2 1 | 23 | | -0.248649 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.080957 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.042035 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029756 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4650 %
Double Excitation Contribution (+/-): 0.4394 % / 1.0956 %
||T1||/||T2|| : 8.0092
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 | | 0.980276 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040575 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025879 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035546 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028986 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9261 %
Double Excitation Contribution (+/-): 0.4082 % / 1.6657 %
||T1||/||T2|| : 6.8715
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 | | 0.960822 |
| 5 2 | 2 1 | 23 | | -0.220838 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.032853 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.046082 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.044849 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029721 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028802
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= 0.995525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572783 15.586206
2 0.787656 21.433223
3 0.995525 27.089610
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.274023377734324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0392 %
Double Excitation Contribution (+/-): 0.2328 % / 1.7280 %
||T1||/||T2|| : 7.0711
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 | | 0.954032 |
| 5 2 | 2 1 | 23 | | -0.248649 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.080957 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.042035 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029756 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4650 %
Double Excitation Contribution (+/-): 0.4394 % / 1.0956 %
||T1||/||T2|| : 8.0092
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 | | 0.980276 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040575 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025879 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035546 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028986 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9261 %
Double Excitation Contribution (+/-): 0.4082 % / 1.6657 %
||T1||/||T2|| : 6.8715
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 | | 0.960822 |
| 5 2 | 2 1 | 23 | | -0.220838 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.032853 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.046082 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.044849 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029721 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028802
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= 0.787656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573013 15.592471
2 0.787440 21.427343
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= 0.787440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573013 15.592467
2 0.787440 21.427326
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.482108477204861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0659 %
Double Excitation Contribution (+/-): 0.2314 % / 1.7027 %
||T1||/||T2|| : 7.1206
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 | | 0.954251 |
| 5 2 | 2 1 | 23 | | -0.248318 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.079982 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041775 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029506 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4836 %
Double Excitation Contribution (+/-): 0.4340 % / 1.0823 %
||T1||/||T2|| : 8.0590
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 | | 0.980372 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040293 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025774 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035271 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028751 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024628
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573240 15.598645
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573240 15.598649
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 -198.696308435823966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0905 %
Double Excitation Contribution (+/-): 0.2303 % / 1.6792 %
||T1||/||T2|| : 7.1673
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 | | 0.954453 |
| 5 2 | 2 1 | 23 | | -0.248018 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.079066 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041521 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029287 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.037880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027637
*******************************************************************************
--------------------------
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= 1.006127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6138709994 16.7042796201
2 0.8073860466 21.9700919192
3 1.0055551640 27.3625479118
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.655677246942417
@@ 7 2 -198.462162199768329
@@ 7 3 -198.263993082347810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2313 %
Double Excitation Contribution : 9.7687 %
||T1||/||T2|| : 3.0392
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 | | 0.919511 |
| 5 3 | 2 1 | 26 | | -0.225485 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.212269 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065494 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075050 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090781 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1074 %
Double Excitation Contribution : 4.8926 %
||T1||/||T2|| : 4.4090
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 | | 0.965470 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080834 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052526 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.059153 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046950 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.063357 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045550 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2996 %
Double Excitation Contribution : 5.7004 %
||T1||/||T2|| : 4.0673
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 | | 0.948791 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.067930 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.076156 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.048034 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067957 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059884 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047751
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= 1.005555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613872 16.704301
2 0.807385 21.970062
3 1.005555 27.362530
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.263993729717384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2313 %
Double Excitation Contribution : 9.7687 %
||T1||/||T2|| : 3.0392
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 | | 0.919511 |
| 5 3 | 2 1 | 26 | | -0.225485 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.212269 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065494 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075050 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090781 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189980
Printed all double excitations greater than 0.062510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1074 %
Double Excitation Contribution : 4.8926 %
||T1||/||T2|| : 4.4090
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 | | 0.965470 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080834 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052526 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.059153 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046950 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.063357 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045550 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2996 %
Double Excitation Contribution : 5.7004 %
||T1||/||T2|| : 4.0673
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 | | 0.948791 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.067930 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.076156 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.048034 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067957 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059884 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047751
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= 0.807385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614181 16.712711
2 0.807193 21.964848
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= 0.807193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614181 16.712717
2 0.807193 21.964840
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.462355215324635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3613 %
Double Excitation Contribution : 9.6387 %
||T1||/||T2|| : 3.0618
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 | | 0.920252 |
| 5 3 | 2 1 | 26 | | -0.225343 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.210189 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.064971 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.074895 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090276 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.190117
Printed all double excitations greater than 0.062093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1604 %
Double Excitation Contribution : 4.8396 %
||T1||/||T2|| : 4.4343
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 | | 0.965736 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080263 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052324 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.058729 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046543 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.062913 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045139 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.043998
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614465 16.720455
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614465 16.720445
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.655083165130037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4759 %
Double Excitation Contribution : 9.5241 %
||T1||/||T2|| : 3.0821
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 | | 0.920899 |
| 5 3 | 2 1 | 26 | | -0.225239 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.208334 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.064503 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.074750 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.089812 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190238
Printed all double excitations greater than 0.061722
*******************************************************************************
--------------------------
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= 0.995674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5727826749 15.5862094345
2 0.7876569819 21.4332367596
3 0.9955252706 27.0896206297
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.696765571483894
@@ 7 2 -198.481891264465190
@@ 7 3 -198.274022975721891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0392 %
Double Excitation Contribution (+/-): 0.2328 % / 1.7280 %
||T1||/||T2|| : 7.0711
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 | | 0.954032 |
| 5 3 | 2 1 | 26 | | -0.248649 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.080957 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.042035 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029756 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4650 %
Double Excitation Contribution (+/-): 0.4394 % / 1.0956 %
||T1||/||T2|| : 8.0092
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 | | 0.980276 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040575 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025879 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035546 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027472 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9261 %
Double Excitation Contribution (+/-): 0.4082 % / 1.6657 %
||T1||/||T2|| : 6.8715
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 | | 0.960822 |
| 5 3 | 2 1 | 26 | | -0.220838 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.032853 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.046082 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.044849 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029721 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028802
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= 0.995525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572783 15.586206
2 0.787656 21.433223
3 0.995525 27.089610
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.274023377734324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0392 %
Double Excitation Contribution (+/-): 0.2328 % / 1.7280 %
||T1||/||T2|| : 7.0711
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 | | 0.954032 |
| 5 3 | 2 1 | 26 | | -0.248649 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.080957 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.042035 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029756 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4650 %
Double Excitation Contribution (+/-): 0.4394 % / 1.0956 %
||T1||/||T2|| : 8.0092
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 | | 0.980276 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040575 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025879 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035546 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027472 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9261 %
Double Excitation Contribution (+/-): 0.4082 % / 1.6657 %
||T1||/||T2|| : 6.8715
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 | | 0.960822 |
| 5 3 | 2 1 | 26 | | -0.220838 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.032853 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.046082 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.044849 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029721 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197915
Printed all double excitations greater than 0.028802
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= 0.787656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573013 15.592471
2 0.787440 21.427343
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= 0.787440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573013 15.592467
2 0.787440 21.427326
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.482108477204861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0659 %
Double Excitation Contribution (+/-): 0.2314 % / 1.7027 %
||T1||/||T2|| : 7.1206
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 | | 0.954251 |
| 5 3 | 2 1 | 26 | | -0.248318 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.079982 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041775 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029506 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4836 %
Double Excitation Contribution (+/-): 0.4340 % / 1.0823 %
||T1||/||T2|| : 8.0590
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 | | 0.980372 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040293 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025774 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035271 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027251 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024628
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573240 15.598645
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573240 15.598649
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 -198.696308435823966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0905 %
Double Excitation Contribution (+/-): 0.2303 % / 1.6792 %
||T1||/||T2|| : 7.1673
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 | | 0.954453 |
| 5 3 | 2 1 | 26 | | -0.248018 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.079066 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041521 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029287 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.037880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027637
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.052238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8984485319 24.4480281956
2 0.9346366075 25.4327558236
3 0.9405306573 25.5931410772
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.371099714402703
@@ 8 2 -198.334911638837411
@@ 8 3 -198.329017589037505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6558 %
Double Excitation Contribution : 87.3442 %
||T1||/||T2|| : 0.3807
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 | | 0.251173 |
| 3 6 | 1 1 | 30 | | -0.251173 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.621913 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.621913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.071150
Printed all double excitations greater than 0.186916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3466 %
Double Excitation Contribution : 4.6534 %
||T1||/||T2|| : 4.5265
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 | | 0.686921 |
| 3 6 | 1 1 | 30 | | 0.686921 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.057118 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.057118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7211 %
Double Excitation Contribution : 15.2789 %
||T1||/||T2|| : 2.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.646139 |
| 3 6 | 1 1 | 30 | | 0.646139 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.231626 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.231626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.184088
Printed all double excitations greater than 0.078176
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= 0.940531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900580 24.506016
2 0.934569 25.430907
3 0.940798 25.600410
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= 0.940798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900575 24.505883
2 0.934569 25.430916
3 0.940797 25.600396
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.328750980680979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1446 %
Double Excitation Contribution : 85.8554 %
||T1||/||T2|| : 0.4059
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 | | 0.265537 |
| 3 6 | 1 1 | 30 | | -0.265537 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.616198 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.616198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.075219
Printed all double excitations greater than 0.185316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3860 %
Double Excitation Contribution : 4.6140 %
||T1||/||T2|| : 4.5468
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 | | 0.687071 |
| 3 6 | 1 1 | 30 | | 0.687071 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.056910 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.056910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4748 %
Double Excitation Contribution : 16.5252 %
||T1||/||T2|| : 2.2475
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 | | -0.641309 |
| 3 6 | 1 1 | 30 | | 0.641309 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.244158 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.244158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.182729
Printed all double excitations greater than 0.081302
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= 0.934569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900688 24.508956
2 0.934561 25.430704
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.334987052763154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1446 %
Double Excitation Contribution : 85.8554 %
||T1||/||T2|| : 0.4059
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 | | 0.265537 |
| 3 6 | 1 1 | 30 | | -0.265537 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.616198 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.616198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.075219
Printed all double excitations greater than 0.185316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3860 %
Double Excitation Contribution : 4.6140 %
||T1||/||T2|| : 4.5468
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 | | 0.687071 |
| 3 6 | 1 1 | 30 | | 0.687071 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.056910 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.056910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042960
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.900688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901311 24.525914
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901300 24.525613
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.368248538489723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7139 %
Double Excitation Contribution : 85.2861 %
||T1||/||T2|| : 0.4154
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 | | 0.270826 |
| 3 6 | 1 1 | 30 | | -0.270826 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.614007 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.614007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.076717
Printed all double excitations greater than 0.184701
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.056091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8967292084 24.4012430215
2 0.9236626876 25.1341402729
3 0.9345102563 25.4293176327
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.372819037965002
@@ 8 2 -198.345885558738843
@@ 8 3 -198.335037990031850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9751 %
Double Excitation Contribution (+/-): 0.3656 % / 24.6593 %
||T1||/||T2|| : 1.7309
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 | | 0.608818 |
| 3 6 | 1 1 | 30 | | 0.608818 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.325729 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.325729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.173176
Printed all double excitations greater than 0.100050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1594 %
Double Excitation Contribution (+/-): 0.3152 % / 16.5254 %
||T1||/||T2|| : 2.2222
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 | | 0.635074 |
| 3 6 | 1 1 | 30 | | 0.635074 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.266850 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.266850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.182384
Printed all double excitations greater than 0.082075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3165 %
Double Excitation Contribution (+/-): 0.4567 % / 1.2268 %
||T1||/||T2|| : 7.6421
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 | | 0.696943 |
| 3 6 | 1 1 | 30 | | -0.696943 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.029089 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.029089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025950
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= 0.934510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898103 24.438618
2 0.924862 25.166777
3 0.934461 25.427969
Converged root to diff. 0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.335087550527106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5554 %
Double Excitation Contribution (+/-): 0.3676 % / 21.0771 %
||T1||/||T2|| : 1.9139
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 | | 0.622974 |
| 3 6 | 1 1 | 30 | | 0.622974 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.299964 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.299964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.177263
Printed all double excitations greater than 0.092617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3160 %
Double Excitation Contribution (+/-): 0.3062 % / 19.3778 %
||T1||/||T2|| : 2.0200
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 | | 0.623732 |
| 3 6 | 1 1 | 30 | | 0.623732 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.290092 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.290092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.179238
Printed all double excitations greater than 0.088733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3390 %
Double Excitation Contribution (+/-): 0.4513 % / 1.2097 %
||T1||/||T2|| : 7.6946
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 | | 0.697033 |
| 3 6 | 1 1 | 30 | | -0.697033 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.028972 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.028972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025776
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= 0.924862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898204 24.441386
2 0.924961 25.169464
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.344587427625413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8125 %
Double Excitation Contribution (+/-): 0.3677 % / 20.8198 %
||T1||/||T2|| : 1.9287
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 | | 0.623978 |
| 3 6 | 1 1 | 30 | | 0.623978 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.298030 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.298030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.177553
Printed all double excitations greater than 0.092060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0837 %
Double Excitation Contribution (+/-): 0.3055 % / 19.6108 %
||T1||/||T2|| : 2.0052
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 | | 0.622798 |
| 3 6 | 1 1 | 30 | | 0.622798 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.291909 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.291909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.178979
Printed all double excitations greater than 0.089255
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898476 24.448773
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898475 24.448760
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.371072821637711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5132 %
Double Excitation Contribution (+/-): 0.3680 % / 20.1188 %
||T1||/||T2|| : 1.9701
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 | | 0.626702 |
| 3 6 | 1 1 | 30 | | 0.626702 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.292699 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.292699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.178340
Printed all double excitations greater than 0.090525
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7194867902
Total MP2 energy: -199.2504833837
Total CC2 energy: -199.2544572859
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0849356 | 29.52260 | 238115.838 | 97.05 |
| ^1Ag | 2 | 1.1138438 | 30.30923 | 244460.454 | 96.11 |
| ^1Ag | 3 | 1.1456674 | 31.17520 | 251444.939 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9953442 | 27.08469 | 218452.799 | 99.32 |
| ^3Ag | 2 | 1.0539816 | 28.68030 | 231322.217 | 99.08 |
| ^3Ag | 3 | 1.0665393 | 29.02201 | 234078.316 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3691985 | 10.04640 | 81029.693 | 97.18 |
| ^1B3u | 2 | 0.8994867 | 24.47628 | 197414.504 | 95.88 |
| ^1B3u | 3 | 1.0748835 | 29.24907 | 235909.648 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3105241 | 8.44979 | 68152.160 | 99.11 |
| ^3B3u | 2 | 0.8778686 | 23.88802 | 192669.886 | 98.65 |
| ^3B3u | 3 | 1.0454421 | 28.44793 | 229448.024 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3691985 | 10.04640 | 81029.693 | 97.18 |
| ^1B2u | 2 | 0.8994867 | 24.47628 | 197414.504 | 95.88 |
| ^1B2u | 3 | 1.0748835 | 29.24907 | 235909.648 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3105241 | 8.44979 | 68152.160 | 99.11 |
| ^3B2u | 2 | 0.8778686 | 23.88802 | 192669.886 | 98.65 |
| ^3B2u | 3 | 1.0454421 | 28.44793 | 229448.024 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0813356 | 29.42464 | 237325.721 | 96.99 |
| ^1B1g | 2 | 1.0849354 | 29.52259 | 238115.790 | 96.71 |
| ^1B1g | 3 | 1.1964964 | 32.55832 | 262600.599 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0539815 | 28.68030 | 231322.196 | 99.08 |
| ^3B1g | 2 | 1.0823174 | 29.45136 | 237541.217 | 98.86 |
| ^3B1g | 3 | 1.1860978 | 32.27536 | 260318.375 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7706793 | 20.97125 | 169144.554 | 97.06 |
| ^1B1u | 2 | 0.9307295 | 25.32644 | 204271.518 | 96.61 |
| ^1B1u | 3 | 1.0128077 | 27.55990 | 222285.600 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5852865 | 15.92646 | 128455.547 | 99.44 |
| ^3B1u | 2 | 0.8725035 | 23.74203 | 191492.392 | 99.04 |
| ^3B1u | 3 | 0.9076760 | 24.69912 | 199211.863 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6301327 | 17.14678 | 138298.141 | 95.98 |
| ^1B2g | 2 | 0.8018443 | 21.81929 | 175984.473 | 96.30 |
| ^1B2g | 3 | 1.0046146 | 27.33695 | 220487.419 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5811374 | 15.81355 | 127544.909 | 98.90 |
| ^3B2g | 2 | 0.7824030 | 21.29027 | 171717.615 | 98.73 |
| ^3B2g | 3 | 0.9958940 | 27.09966 | 218573.474 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6301327 | 17.14678 | 138298.141 | 95.98 |
| ^1B3g | 2 | 0.8018443 | 21.81929 | 175984.473 | 96.30 |
| ^1B3g | 3 | 1.0046146 | 27.33695 | 220487.419 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5811374 | 15.81355 | 127544.909 | 98.90 |
| ^3B3g | 2 | 0.7824030 | 21.29027 | 171717.615 | 98.73 |
| ^3B3g | 3 | 0.9958940 | 27.09966 | 218573.474 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9306534 | 25.32437 | 204254.816 | 96.75 |
| ^1Au | 2 | 0.9307298 | 25.32645 | 204271.569 | 96.61 |
| ^1Au | 3 | 1.3496143 | 36.72487 | 296206.091 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9076768 | 24.69914 | 199212.037 | 98.86 |
| ^3Au | 2 | 0.9314622 | 25.34637 | 204432.311 | 98.74 |
| ^3Au | 3 | 1.3364339 | 36.36622 | 293313.345 | 97.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1695216892
2 ^1Ag -198.1406134910
3 ^1Ag -198.1087898372
1 ^3Ag -198.2591130885
2 ^3Ag -198.2004757035
3 ^3Ag -198.1879179917
1 ^1B3u -198.8852588348
2 ^1B3u -198.3549706141
3 ^1B3u -198.1795738305
1 ^3B3u -198.9439331955
2 ^3B3u -198.3765886844
3 ^3B3u -198.2090151555
1 ^1B2u -198.8852588348
2 ^1B2u -198.3549706141
3 ^1B2u -198.1795738305
1 ^3B2u -198.9439331955
2 ^3B2u -198.3765886844
3 ^3B2u -198.2090151555
1 ^1B1g -198.1731217253
2 ^1B1g -198.1695219070
3 ^1B1g -198.0579609066
1 ^3B1g -198.2004757992
2 ^3B1g -198.1721398548
3 ^3B1g -198.0683594847
1 ^1B1u -198.4837779863
2 ^1B1u -198.3237277602
3 ^1B1u -198.2416495617
1 ^3B1u -198.6691707429
2 ^3B1u -198.3819537405
3 ^3B1u -198.3467812444
1 ^1B2g -198.6243245853
2 ^1B2g -198.4526130196
3 ^1B2g -198.2498426758
1 ^3B2g -198.6733199145
2 ^3B2g -198.4720542568
3 ^3B2g -198.2585632534
1 ^1B3g -198.6243245853
2 ^1B3g -198.4526130196
3 ^1B3g -198.2498426758
1 ^3B3g -198.6733199145
2 ^3B3g -198.4720542568
3 ^3B3g -198.2585632534
1 ^1Au -198.3238038568
2 ^1Au -198.3237275272
3 ^1Au -197.9048430168
1 ^3Au -198.3467804498
2 ^3Au -198.3229951305
3 ^3Au -197.9180233378
Total SCF energy: -198.7194867902
Total RSTAR energy: -199.2544572859
Total CCSD energy: -199.2558219668
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9229433 | 25.11457 | 202562.648 | 2.40 |
| ^1Ag | 2 | 0.9318281 | 25.35633 | 204512.627 | 8.05 |
| ^1Ag | 3 | 1.0887395 | 29.62611 | 238950.699 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9922715 | 27.00108 | 217778.419 | 99.26 |
| ^3Ag | 2 | 1.0542579 | 28.68782 | 231382.859 | 99.13 |
| ^3Ag | 3 | 1.0588215 | 28.81200 | 232384.458 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3679947 | 10.01364 | 80765.496 | 96.53 |
| ^1B3u | 2 | 0.9042431 | 24.60571 | 198458.413 | 95.46 |
| ^1B3u | 3 | 1.0813231 | 29.42430 | 237322.985 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3077678 | 8.37479 | 67547.213 | 99.00 |
| ^3B3u | 2 | 0.8808305 | 23.96862 | 193319.941 | 98.65 |
| ^3B3u | 3 | 1.0509641 | 28.59819 | 230659.967 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3679947 | 10.01364 | 80765.496 | 96.53 |
| ^1B2u | 2 | 0.9042431 | 24.60571 | 198458.413 | 95.46 |
| ^1B2u | 3 | 1.0813231 | 29.42430 | 237322.985 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3077678 | 8.37479 | 67547.213 | 99.00 |
| ^3B2u | 2 | 0.8808305 | 23.96862 | 193319.941 | 98.65 |
| ^3B2u | 3 | 1.0509641 | 28.59819 | 230659.967 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9229431 | 25.11456 | 202562.591 | 1.34 |
| ^1B1g | 2 | 1.0834261 | 29.48152 | 237784.549 | 96.94 |
| ^1B1g | 3 | 1.0887393 | 29.62610 | 238950.657 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8974956 | 24.42210 | 196977.516 | 4.31 |
| ^3B1g | 2 | 1.0542622 | 28.68793 | 231383.806 | 99.13 |
| ^3B1g | 3 | 1.0852555 | 29.53130 | 238186.051 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7689725 | 20.92481 | 168769.958 | 96.31 |
| ^1B1u | 2 | 0.9342137 | 25.42125 | 205036.216 | 96.42 |
| ^1B1u | 3 | 1.0232490 | 27.84402 | 224577.202 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5760944 | 15.67633 | 126438.107 | 99.35 |
| ^3B1u | 2 | 0.8726409 | 23.74577 | 191522.537 | 98.98 |
| ^3B1u | 3 | 0.9095431 | 24.74993 | 199621.627 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6198510 | 16.86700 | 136041.563 | 93.22 |
| ^1B2g | 2 | 0.8067993 | 21.95413 | 177071.980 | 96.11 |
| ^1B2g | 3 | 1.0061268 | 27.37810 | 220819.306 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5759413 | 15.67216 | 126404.496 | 98.58 |
| ^3B2g | 2 | 0.7865305 | 21.40258 | 172623.491 | 98.80 |
| ^3B2g | 3 | 0.9956742 | 27.09367 | 218525.218 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6198510 | 16.86700 | 136041.563 | 93.22 |
| ^1B3g | 2 | 0.8067993 | 21.95413 | 177071.980 | 96.11 |
| ^1B3g | 3 | 1.0061268 | 27.37810 | 220819.306 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5759413 | 15.67216 | 126404.496 | 98.58 |
| ^3B3g | 2 | 0.7865305 | 21.40258 | 172623.491 | 98.80 |
| ^3B3g | 3 | 0.9956742 | 27.09367 | 218525.218 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9328575 | 25.38434 | 204738.545 | 95.49 |
| ^1Au | 2 | 0.9342138 | 25.42125 | 205036.221 | 96.42 |
| ^1Au | 3 | 1.0522383 | 28.63286 | 230939.609 | 1.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9095424 | 24.74991 | 199621.487 | 98.74 |
| ^3Au | 2 | 0.9343848 | 25.42590 | 205073.758 | 98.79 |
| ^3Au | 3 | 1.0560907 | 28.73769 | 231785.106 | 4.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3328786233
2 ^1Ag -198.3239938657
3 ^1Ag -198.1670824611
1 ^3Ag -198.2635504693
2 ^3Ag -198.2015640784
3 ^3Ag -198.1970004608
1 ^1B3u -198.8878272872
2 ^1B3u -198.3515788945
3 ^1B3u -198.1744988746
1 ^3B3u -198.9480542156
2 ^3B3u -198.3749914978
3 ^3B3u -198.2048578201
1 ^1B2u -198.8878272872
2 ^1B2u -198.3515788945
3 ^1B2u -198.1744988746
1 ^3B2u -198.9480542156
2 ^3B2u -198.3749914978
3 ^3B2u -198.2048578201
1 ^1B1g -198.3328788848
2 ^1B1g -198.1723958355
3 ^1B1g -198.1670826550
1 ^3B1g -198.3583263594
2 ^3B1g -198.2015597665
3 ^3B1g -198.1705664580
1 ^1B1u -198.4868494492
2 ^1B1u -198.3216082182
3 ^1B1u -198.2325729336
1 ^3B1u -198.6797275591
2 ^3B1u -198.3831810737
3 ^3B1u -198.3462789028
1 ^1B2g -198.6359709901
2 ^1B2g -198.4490226540
3 ^1B2g -198.2496951675
1 ^3B2g -198.6798806992
2 ^3B2g -198.4692914630
3 ^3B2g -198.2601478038
1 ^1B3g -198.6359709901
2 ^1B3g -198.4490226540
3 ^1B3g -198.2496951675
1 ^3B3g -198.6798806992
2 ^3B3g -198.4692914630
3 ^3B3g -198.2601478038
1 ^1Au -198.3229645078
2 ^1Au -198.3216081967
3 ^1Au -198.2035836741
1 ^3Au -198.3462795416
2 ^3Au -198.3214371666
3 ^3Au -198.1997313072
Total SCF energy: -198.7194867902
Total RSTAR energy: -199.2558219668
Total CC3 energy: -199.2695482463
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7582992 | 20.63437 | 166427.445 | 0.61 |
| ^1Ag | 2 | 0.7779259 | 21.16844 | 170734.989 | 2.70 |
| ^1Ag | 3 | 1.0882769 | 29.61352 | 238849.168 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9935593 | 27.03612 | 218061.068 | 99.10 |
| ^3Ag | 2 | 1.0552516 | 28.71486 | 231600.963 | 98.96 |
| ^3Ag | 3 | 1.0562060 | 28.74083 | 231810.429 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3672360 | 9.99300 | 80598.980 | 95.93 |
| ^1B3u | 2 | 0.9026701 | 24.56290 | 198113.194 | 94.05 |
| ^1B3u | 3 | 1.0782840 | 29.34160 | 236655.992 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3076184 | 8.37072 | 67514.437 | 98.84 |
| ^3B3u | 2 | 0.8797627 | 23.93956 | 193085.585 | 98.22 |
| ^3B3u | 3 | 1.0484938 | 28.53097 | 230117.781 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3672360 | 9.99300 | 80598.980 | 95.93 |
| ^1B2u | 2 | 0.9026701 | 24.56290 | 198113.194 | 94.05 |
| ^1B2u | 3 | 1.0782840 | 29.34160 | 236655.992 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3076184 | 8.37072 | 67514.437 | 98.84 |
| ^3B2u | 2 | 0.8797627 | 23.93956 | 193085.585 | 98.22 |
| ^3B2u | 3 | 1.0484938 | 28.53097 | 230117.781 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7582991 | 20.63437 | 166427.416 | 0.34 |
| ^1B1g | 2 | 1.0842601 | 29.50422 | 237967.581 | 96.32 |
| ^1B1g | 3 | 1.0882769 | 29.61352 | 238849.164 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7265122 | 19.76940 | 159451.000 | 1.15 |
| ^3B1g | 2 | 1.0552553 | 28.71496 | 231601.764 | 98.96 |
| ^3B1g | 3 | 1.0850337 | 29.52527 | 238137.375 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7655759 | 20.83238 | 168024.496 | 95.67 |
| ^1B1u | 2 | 0.9345653 | 25.43081 | 205113.366 | 95.39 |
| ^1B1u | 3 | 1.0207945 | 27.77723 | 224038.488 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5765684 | 15.68922 | 126542.135 | 99.27 |
| ^3B1u | 2 | 0.8715128 | 23.71507 | 191274.947 | 96.91 |
| ^3B1u | 3 | 0.8984733 | 24.44870 | 197192.098 | 79.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6144651 | 16.72045 | 134859.496 | 90.48 |
| ^1B2g | 2 | 0.8071930 | 21.96484 | 177158.391 | 95.16 |
| ^1B2g | 3 | 1.0055545 | 27.36253 | 220693.705 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5732398 | 15.59865 | 125811.595 | 98.09 |
| ^3B2g | 2 | 0.7874398 | 21.42733 | 172823.051 | 98.48 |
| ^3B2g | 3 | 0.9955249 | 27.08961 | 218492.452 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6144651 | 16.72045 | 134859.496 | 90.48 |
| ^1B3g | 2 | 0.8071930 | 21.96484 | 177158.391 | 95.16 |
| ^1B3g | 3 | 1.0055545 | 27.36253 | 220693.705 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5732398 | 15.59865 | 125811.595 | 98.09 |
| ^3B3g | 2 | 0.7874398 | 21.42733 | 172823.051 | 98.48 |
| ^3B3g | 3 | 0.9955249 | 27.08961 | 218492.452 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9012997 | 24.52561 | 197812.419 | 14.71 |
| ^1Au | 2 | 0.9345612 | 25.43070 | 205112.472 | 95.39 |
| ^1Au | 3 | 0.9407973 | 25.60040 | 206481.131 | 83.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8984754 | 24.44876 | 197192.561 | 79.51 |
| ^3Au | 2 | 0.9249608 | 25.16946 | 203005.433 | 80.08 |
| ^3Au | 3 | 0.9344607 | 25.42797 | 205090.415 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5112490056
2 ^1Ag -198.4916223878
3 ^1Ag -198.1812713542
1 ^3Ag -198.2759889051
2 ^3Ag -198.2142966032
3 ^3Ag -198.2133422051
1 ^1B3u -198.9023122679
2 ^1B3u -198.3668781103
3 ^1B3u -198.1912641982
1 ^3B3u -198.9619298351
2 ^3B3u -198.3897855790
3 ^3B3u -198.2210544773
1 ^1B2u -198.9023122679
2 ^1B2u -198.3668781103
3 ^1B2u -198.1912641982
1 ^3B2u -198.9619298351
2 ^3B2u -198.3897855790
3 ^3B2u -198.2210544773
1 ^1B1g -198.5112491355
2 ^1B1g -198.1852881593
3 ^1B1g -198.1812713721
1 ^3B1g -198.5430360254
2 ^3B1g -198.2142929553
3 ^3B1g -198.1845145181
1 ^1B1u -198.5039723041
2 ^1B1u -198.3349829753
3 ^1B1u -198.2487537760
1 ^3B1u -198.6929798488
2 ^3B1u -198.3980354544
3 ^3B1u -198.3710749282
1 ^1B2g -198.6550831651
2 ^1B2g -198.4623552153
3 ^1B2g -198.2639937297
1 ^3B2g -198.6963084358
2 ^3B2g -198.4821084772
3 ^3B2g -198.2740233777
1 ^1B3g -198.6550831651
2 ^1B3g -198.4623552153
3 ^1B3g -198.2639937297
1 ^3B3g -198.6963084358
2 ^3B3g -198.4821084772
3 ^3B3g -198.2740233777
1 ^1Au -198.3682485385
2 ^1Au -198.3349870528
3 ^1Au -198.3287509807
1 ^3Au -198.3710728216
2 ^3Au -198.3445874276
3 ^3Au -198.3350875505
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 18854.138 3678.983
Date and time (Linux) : Wed Oct 9 11:10:18 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 14 minutes 15 seconds
Total wall time used in DALTON: 1 hour 1 minute 19 seconds
Date and time (Linux) : Wed Oct 9 11:10:18 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink