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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:48:04 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 1.15000000 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 1.1500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
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: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.071650 0.000000 1.000000 0.000000
IC 14.071650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35914.69 MHz ( 1.197985 cm-1)
@ Nuclear repulsion energy : 35.217391304348 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.389348 -1.901557 -0.775682
Huckel EHT eigenvalues for symmetry : 2
-0.830088
Huckel EHT eigenvalues for symmetry : 3
-0.830088
Huckel EHT eigenvalues for symmetry : 5
-26.390474 -1.405894 -0.507444
Huckel EHT eigenvalues for symmetry : 6
-0.629912
Huckel EHT eigenvalues for symmetry : 7
-0.629912
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:48:04 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.528538574 2.59D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998912
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.730833545 5.78D-01 -2.02D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995926
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.741812368 1.29D-01 -1.10D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999377
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.742796787 4.06D-02 -9.84D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998076
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.742872988 6.67D-03 -7.62D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998430
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.742875223 7.60D-04 -2.24D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998380
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.742875260 8.61D-05 -3.72D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998383
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.742875261 7.17D-06 -5.58D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998383
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.742875261 5.54D-07 -3.87D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.742875260887 5.54D-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 -26.40851118 -1.89786718 -0.82915046 0.68474521 0.90313340
2.00860577 2.72308491 3.23969250 4.02905945 6.55895724
6.90312112 8.70221506 8.95849380 10.26244635 13.49030992
22.16044603
2 B3u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341
7.26456770 8.80156033 8.90973034
3 B2u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341
7.26456770 8.80156033 8.90973034
4 B1g 2.00860577 6.90312112 8.70221506
5 B1u -26.40809895 -1.43447165 0.28641734 0.79769947 1.28248591
2.40162147 3.17072975 3.49812489 6.05045769 7.71068623
8.84247417 8.92306680 9.72932072 12.89617881 14.52914983
22.34861174
6 B2g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496
8.39949994 9.05951992 9.80481433
7 B3g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496
8.39949994 9.05951992 9.80481433
8 Au 2.40162147 7.71068623 8.92306680
E(LUMO) : 0.28641734 au (symmetry 5)
- E(HOMO) : -0.61576865 au (symmetry 6)
------------------------------------------
gap : 0.90218598 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.166 0.034
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.742875260887
@ Nuclear repulsion: 35.217391304348
@ Electronic energy: -233.960266565235
@ Final gradient norm: 0.000000553639
Date and time (Linux) : Wed Oct 9 11:48:04 2019
Host name : nazare089.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 -0.0022 0.0012 -0.0355 -0.0187 -0.0000 0.0311
2 F :s -0.0112 0.6479 0.2041 0.2031 -0.0639 0.0000 0.0569
3 F :s 0.0038 -0.0005 -0.0096 0.5237 -0.0922 0.0000 -0.2676
4 F :s 0.0011 -0.0643 0.1374 -2.0431 0.0993 0.0000 0.6160
5 F :pz -0.0027 -0.1514 0.6396 0.0998 0.0474 -0.0000 -0.0728
6 F :pz 0.0014 -0.0060 0.0194 0.0928 0.9822 0.0000 0.8236
7 F :pz 0.0008 0.0342 -0.0389 -0.1479 -1.0653 0.0000 -0.4932
8 F :dxx 0.0009 -0.0013 0.0017 0.0515 -0.0023 0.0050 -0.0338
9 F :dyy 0.0009 -0.0013 0.0017 0.0515 -0.0023 -0.0050 -0.0338
10 F :dzz 0.0008 0.0036 -0.0061 0.0526 -0.0122 -0.0000 -0.0072
11 F :dxx 0.0015 -0.0014 -0.0031 0.3689 -0.0581 -0.3381 -0.4142
12 F :dyy 0.0015 -0.0014 -0.0031 0.3689 -0.0581 0.3381 -0.4142
13 F :dzz 0.0015 0.0126 -0.0269 0.3793 -0.0942 -0.0000 0.2271
14 F :fxxz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 0.0091 -0.0610
15 F :fyyz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 -0.0091 -0.0610
16 F :fzzz 0.0000 -0.0020 0.0015 -0.0059 -0.0673 0.0000 -0.0507
Orbital 8 9 10 11 12 13
1 F :s 0.6777 -0.0245 0.2746 0.0000 -0.0000 -0.0763
2 F :s 3.1012 -0.1783 0.7726 0.0000 -0.0000 -0.2233
3 F :s -0.9698 0.0432 -0.3188 -0.0000 0.0000 0.0617
4 F :s 0.5912 0.0972 -0.2349 -0.0000 0.0000 0.0624
5 F :pz 0.1253 2.5606 0.2078 0.0000 -0.0000 -0.2389
6 F :pz -0.3439 -4.0109 0.8920 0.0000 -0.0000 3.1732
7 F :pz -0.0088 -0.1482 -0.2257 0.0000 -0.0000 -0.4322
8 F :dxx -0.1384 0.0012 -0.1146 -0.0191 -0.4064 0.1473
9 F :dyy -0.1384 0.0012 -0.1146 0.0191 0.4064 0.1473
10 F :dzz -0.1384 -0.0017 0.0725 -0.0000 0.0000 -0.2181
11 F :dxx -0.7729 0.0570 -0.0152 -0.0205 0.1891 -0.0777
12 F :dyy -0.7729 0.0570 -0.0152 0.0205 -0.1891 -0.0777
13 F :dzz -0.7581 -0.0051 -0.1506 0.0000 0.0000 0.1404
14 F :fxxz 0.0355 0.2627 0.0412 -0.3435 0.0255 -0.5612
15 F :fyyz 0.0355 0.2627 0.0412 0.3435 -0.0255 -0.5612
16 F :fzzz 0.0122 0.3119 -0.3143 -0.0000 -0.0000 -0.4517
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187
2 F :px 0.0085 -0.8904 -0.1365 3.9775 -0.5887 0.0000 2.7365
3 F :px -0.0298 0.8733 -0.0358 0.2429 0.0448 -0.0000 -0.3380
4 F :dxz -0.0053 0.0004 0.0063 0.0026 -0.0601 0.0000 -0.4511
5 F :dxz -0.0213 0.0346 0.6039 0.1121 0.1045 -0.0000 0.2327
6 F :fxxx -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577
7 F :fxyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577
8 F :fxzz 0.0035 0.0614 0.0062 -0.2817 0.4813 -0.0000 -0.4511
Orbital 8
1 F :px 0.0855
2 F :px 1.6381
3 F :px -0.2445
4 F :dxz 0.6837
5 F :dxz -0.2860
6 F :fxxx -0.2977
7 F :fxyy -0.2977
8 F :fxzz -0.2662
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187
2 F :py 0.0085 -0.8904 -0.1365 3.9775 -0.5887 -0.0000 2.7365
3 F :py -0.0298 0.8733 -0.0358 0.2429 0.0448 0.0000 -0.3380
4 F :dyz -0.0053 0.0004 0.0063 0.0026 -0.0601 -0.0000 -0.4511
5 F :dyz -0.0213 0.0346 0.6039 0.1121 0.1045 0.0000 0.2327
6 F :fxxy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577
7 F :fyyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577
8 F :fyzz 0.0035 0.0614 0.0062 -0.2817 0.4813 0.0000 -0.4511
Orbital 8
1 F :py 0.0855
2 F :py 1.6381
3 F :py -0.2445
4 F :dyz 0.6837
5 F :dyz -0.2860
6 F :fxxy -0.2977
7 F :fyyy -0.2977
8 F :fyzz -0.2662
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0099 0.0382 0.8128
2 F :dxy 0.6762 0.0410 -0.3782
3 F :fxyz -0.0182 0.6870 -0.0510
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7034 0.0013 0.0070 0.0625 -0.1344 -0.0000 -0.2606
2 F :s -0.0127 0.7193 -0.2949 0.1111 -0.7103 -0.0000 -1.0070
3 F :s 0.0045 0.0030 -0.0077 -0.2222 -0.7452 0.0000 0.0554
4 F :s -0.0007 0.0389 -0.6907 -0.0050 6.6212 -0.0000 2.9279
5 F :pz -0.0034 0.1459 0.6886 -0.4626 0.1012 0.0000 -1.0053
6 F :pz 0.0035 -0.0172 -0.0668 -0.4554 0.3096 -0.0000 0.9284
7 F :pz 0.0020 -0.0293 0.6701 1.3251 -2.5720 0.0000 -1.3154
8 F :dxx 0.0010 0.0014 -0.0051 -0.0294 -0.0492 -0.0008 0.0323
9 F :dyy 0.0010 0.0014 -0.0051 -0.0294 -0.0492 0.0008 0.0323
10 F :dzz 0.0010 -0.0016 0.0045 -0.0167 -0.0675 -0.0000 0.0050
11 F :dxx 0.0020 0.0032 -0.0004 -0.1177 -0.5906 0.3736 -0.2417
12 F :dyy 0.0020 0.0032 -0.0004 -0.1177 -0.5906 -0.3736 -0.2417
13 F :dzz 0.0010 -0.0019 -0.0031 -0.2407 -0.5779 0.0000 0.6856
14 F :fxxz -0.0002 0.0004 0.0062 0.0275 -0.0182 0.0046 -0.0688
15 F :fyyz -0.0002 0.0004 0.0062 0.0275 -0.0182 -0.0046 -0.0688
16 F :fzzz 0.0000 0.0010 0.0077 0.0350 -0.0154 0.0000 -0.0885
Orbital 8 9 10 11 12
1 F :s -0.5285 0.1072 -0.0000 -0.0565 0.0000
2 F :s -2.5089 0.5488 -0.0000 -0.0940 0.0000
3 F :s 1.1849 -0.2230 0.0000 -0.1231 -0.0000
4 F :s -3.7873 -0.1356 0.0000 1.8223 -0.0000
5 F :pz -0.2606 -2.4609 0.0000 -0.0515 -0.0000
6 F :pz 0.2912 4.7644 0.0000 1.3446 0.0000
7 F :pz 1.2325 0.7471 -0.0000 -0.9191 0.0000
8 F :dxx 0.1455 -0.0100 0.0724 0.2125 0.4074
9 F :dyy 0.1455 -0.0100 -0.0724 0.2125 -0.4074
10 F :dzz 0.1288 -0.0402 0.0000 -0.4575 -0.0000
11 F :dxx 1.0811 -0.0984 -0.0089 -0.3126 -0.2288
12 F :dyy 1.0811 -0.0984 0.0089 -0.3126 0.2288
13 F :dzz 0.8332 -0.9153 -0.0000 0.1671 -0.0000
14 F :fxxz -0.0194 -0.1622 -0.3572 -0.2448 0.0765
15 F :fyyz -0.0194 -0.1622 0.3572 -0.2448 -0.0765
16 F :fzzz -0.0342 -0.3266 -0.0000 -0.2085 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274
2 F :px -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398
3 F :px 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815
4 F :dxz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963
5 F :dxz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567
6 F :fxxx 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406
7 F :fxyy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406
8 F :fxzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431
Orbital 8
1 F :px 0.4223
2 F :px -1.8475
3 F :px -0.0784
4 F :dxz -0.6292
5 F :dxz 0.7618
6 F :fxxx 0.3194
7 F :fxyy 0.3194
8 F :fxzz -0.1653
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274
2 F :py -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398
3 F :py 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815
4 F :dyz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963
5 F :dyz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567
6 F :fxxy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406
7 F :fyyy 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406
8 F :fyzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431
Orbital 8
1 F :py 0.4223
2 F :py -1.8475
3 F :py -0.0784
4 F :dyz -0.6292
5 F :dyz 0.7618
6 F :fxxy 0.3194
7 F :fyyy 0.3194
8 F :fyzz -0.1653
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0016 -0.1448 -0.8148
2 F :dxy 0.7472 0.0178 0.4576
3 F :fxyz 0.0091 0.7144 -0.1529
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:48:04 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4085
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4081
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.2466000866711511
Iter. 1: Coupled cluster CC2 energy : -199.2465737376492143
Iter. 2: Coupled cluster CC2 energy : -199.2507715320912780
Iter. 3: Coupled cluster CC2 energy : -199.2512248727406927
Iter. 4: Coupled cluster CC2 energy : -199.2511777954214836
Iter. 5: Coupled cluster CC2 energy : -199.2511756676641710
Iter. 6: Coupled cluster CC2 energy : -199.2511802515218733
Iter. 7: Coupled cluster CC2 energy : -199.2511799285896643
Iter. 8: Coupled cluster CC2 energy : -199.2511799241757728
CC2 energy converged to within 0.10D-07 is -199.251179924176
Final 2-norm of the CC vector function: 2.22254242D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7428752609
Total MP2 energy: -199.2466000867
Total CC2 energy: -199.2511799242
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0877594819 29.5994411888
2 1.0949450488 29.7949704129
3 1.1396502716 31.0114614052
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.163420442321325
@@ 1 2 -198.156234875331393
@@ 1 3 -198.111529652585347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1427 %
Double Excitation Contribution : 4.8573 %
||T1||/||T2|| : 4.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.569171 |
| 5 5 | 1 1 | 41 | | -0.743995 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.057806 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.077869 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.079991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.195082
Printed all double excitations greater than 0.044079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9336 %
Double Excitation Contribution : 3.0664 %
||T1||/||T2|| : 5.6224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.675827 |
| 7 7 | 1 1 | 62 | | -0.675827 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.036190 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.036190 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.054299 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.054299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2529 %
Double Excitation Contribution : 4.7471 %
||T1||/||T2|| : 4.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.593986 |
| 2 2 | 1 1 | 27 | | 0.281842 |
| 3 3 | 1 1 | 34 | | 0.281842 |
| 5 5 | 1 1 | 41 | | 0.322081 |
| 6 6 | 1 1 | 55 | | -0.401741 |
| 7 7 | 1 1 | 62 | | -0.401741 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.048426 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.057444 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.057444 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.044957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043576
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9898851516 26.9361451848
2 1.0328042096 28.1040321601
3 1.0620553677 28.8999966630
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.261294772543664
@@ 1 2 -198.218375714614012
@@ 1 3 -198.189124556466766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2011 %
Double Excitation Contribution (+/-): 0.2536 % / 0.5454 %
||T1||/||T2|| : 11.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.277719 |
| 3 3 | 1 1 | 34 | | 0.277719 |
| 5 5 | 1 1 | 41 | | 0.622653 |
| 6 6 | 1 1 | 55 | | 0.456120 |
| 7 7 | 1 1 | 62 | | 0.456120 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020415 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018934 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0078 %
Double Excitation Contribution (+/-): 0.3201 % / 0.6721 %
||T1||/||T2|| : 9.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.507160 |
| 5 5 | 1 1 | 41 | | 0.655651 |
| 5 5 | 2 1 | 42 | | -0.219811 |
| 6 6 | 1 1 | 55 | | -0.304566 |
| 7 7 | 1 1 | 62 | | -0.304566 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.023878 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.020951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1023 %
Double Excitation Contribution (+/-): 0.2844 % / 0.6133 %
||T1||/||T2|| : 10.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.288427 |
| 3 3 | 1 1 | 34 | | 0.288427 |
| 6 6 | 1 1 | 55 | | -0.640994 |
| 7 7 | 1 1 | 62 | | 0.640994 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.024222 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.021320 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.022312 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.021320 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.022312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018949
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3144169469 8.5557203441
2 0.9087244997 24.7276515013
3 1.0507770162 28.5930971063
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.936762977280864
@@ 2 2 -198.342455424513986
@@ 2 3 -198.200402907995226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9322 %
Double Excitation Contribution : 3.0678 %
||T1||/||T2|| : 5.6211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.964695 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.086144 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046438 |
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.037209 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039006 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.038255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5947 %
Double Excitation Contribution : 4.4053 %
||T1||/||T2|| : 4.6583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.953379 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.042315 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.043796 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.075910 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.048480 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.044695 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.043003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4926 %
Double Excitation Contribution : 5.5074 %
||T1||/||T2|| : 4.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.965022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.050258 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.048223 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.061450 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.123404 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062222 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.051950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194415
Printed all double excitations greater than 0.046936
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2580651448 7.0223098070
2 0.8868068277 24.1312413088
3 1.0228662935 27.8336077083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.993114779351629
@@ 2 2 -198.364373096467773
@@ 2 3 -198.228313630660466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0589 %
Double Excitation Contribution (+/-): 0.2574 % / 0.6837 %
||T1||/||T2|| : 10.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.971626 |
| 5 6 | 2 1 | 39 | | -0.201034 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.037873 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022049 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.024403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5808 %
Double Excitation Contribution (+/-): 0.4709 % / 0.9483 %
||T1||/||T2|| : 8.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.218839 |
| 5 6 | 2 1 | 39 | | 0.944201 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.039364 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.035619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8632 %
Double Excitation Contribution (+/-): 0.7944 % / 1.3423 %
||T1||/||T2|| : 6.7675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.954179 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029345 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.055567 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030097 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.062323 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029235
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3144169469 8.5557203441
2 0.9087244997 24.7276515013
3 1.0507770162 28.5930971063
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.936762977280836
@@ 3 2 -198.342455424513986
@@ 3 3 -198.200402907995226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9322 %
Double Excitation Contribution : 3.0678 %
||T1||/||T2|| : 5.6211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.964695 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046438 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039006 |
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.037209 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.086144 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.038255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5947 %
Double Excitation Contribution : 4.4053 %
||T1||/||T2|| : 4.6583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.953379 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.042315 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.043796 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.075910 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.048480 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.043003 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.044695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4926 %
Double Excitation Contribution : 5.5074 %
||T1||/||T2|| : 4.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.965022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.050258 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.048223 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.051950 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.061450 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.123404 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194415
Printed all double excitations greater than 0.046936
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2580651448 7.0223098070
2 0.8868068277 24.1312413088
3 1.0228662935 27.8336077083
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.993114779351629
@@ 3 2 -198.364373096467745
@@ 3 3 -198.228313630660466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0589 %
Double Excitation Contribution (+/-): 0.2574 % / 0.6837 %
||T1||/||T2|| : 10.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.971626 |
| 5 7 | 2 1 | 42 | | -0.201034 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022049 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.037873 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.024403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5808 %
Double Excitation Contribution (+/-): 0.4709 % / 0.9483 %
||T1||/||T2|| : 8.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.218839 |
| 5 7 | 2 1 | 42 | | 0.944201 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.039364 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.035619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8632 %
Double Excitation Contribution (+/-): 0.7944 % / 1.3423 %
||T1||/||T2|| : 6.7675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.954179 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.055567 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029345 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030097 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.062323 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029235
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0912096420 29.6933248212
2 1.0949448229 29.7949642640
3 1.1747595244 31.9668327739
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.159970282208917
@@ 4 2 -198.156235101300751
@@ 4 3 -198.076420399733763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9421 %
Double Excitation Contribution : 3.0579 %
||T1||/||T2|| : 5.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.668011 |
| 7 6 | 1 1 | 24 | | -0.668002 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.052124 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.052125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6036 %
Double Excitation Contribution : 3.3964 %
||T1||/||T2|| : 5.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.674677 |
| 7 6 | 1 1 | 24 | | 0.674675 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054208 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2156 %
Double Excitation Contribution : 5.7844 %
||T1||/||T2|| : 4.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.670396 |
| 3 2 | 1 1 | 7 | | 0.670421 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.091145 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.091142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048101
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0620553299 28.8999956348
2 1.0921864459 29.7199050071
3 1.1659389087 31.7268116090
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.189124594252092
@@ 4 2 -198.158993478320866
@@ 4 3 -198.085241015512992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1023 %
Double Excitation Contribution (+/-): 0.2844 % / 0.6133 %
||T1||/||T2|| : 10.5069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.288429 |
| 3 2 | 1 1 | 7 | | 0.288427 |
| 6 7 | 1 1 | 31 | | 0.640993 |
| 7 6 | 1 1 | 24 | | 0.640993 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021321 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022313 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.021321 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8290 %
Double Excitation Contribution (+/-): 0.3742 % / 0.7968 %
||T1||/||T2|| : 9.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.674959 |
| 7 6 | 1 1 | 24 | | 0.674963 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.025178 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.026393 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.025178 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.026393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4687 %
Double Excitation Contribution (+/-): 0.9691 % / 1.5622 %
||T1||/||T2|| : 6.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.641695 |
| 3 2 | 1 1 | 7 | | 0.641619 |
| 6 7 | 1 1 | 31 | | -0.273652 |
| 7 6 | 1 1 | 24 | | -0.273631 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.043676 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.043680 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.047288 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.047293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031820
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7156038596 19.4725715652
2 0.9468802873 25.7659232979
3 1.0260756574 27.9209389420
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.535576064595631
@@ 5 2 -198.304299636898435
@@ 5 3 -198.225104266776015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0214 %
Double Excitation Contribution : 2.9786 %
||T1||/||T2|| : 5.7073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.233107 |
| 3 7 | 1 1 | 63 | | 0.233107 |
| 5 1 | 1 2 | 15 | | 0.910991 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.080004 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.047391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3489 %
Double Excitation Contribution : 3.6511 %
||T1||/||T2|| : 5.1370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.691966 |
| 3 7 | 1 1 | 63 | | -0.691966 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.060665 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.060665 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062836 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3560 %
Double Excitation Contribution : 4.6440 %
||T1||/||T2|| : 4.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.611171 |
| 3 7 | 1 1 | 63 | | 0.611171 |
| 5 1 | 1 2 | 15 | | -0.292692 |
| 5 1 | 2 2 | 16 | | -0.289421 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.071610 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.071610 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060232 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.049146 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.049146 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.060232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043100
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4987743776 13.5723412226
2 0.8873603411 24.1463031735
3 0.9232970258 25.1241901095
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.752405546588193
@@ 5 2 -198.363819583105879
@@ 5 3 -198.327882898354687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4718 %
Double Excitation Contribution (+/-): 0.1467 % / 0.3816 %
||T1||/||T2|| : 13.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.966666 |
| 5 1 | 2 2 | 16 | | -0.228070 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9688 %
Double Excitation Contribution (+/-): 0.4331 % / 0.5981 %
||T1||/||T2|| : 9.7967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.683271 |
| 3 7 | 1 1 | 63 | | 0.683271 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.028528 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.028528 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.020990 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.024966 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.024966 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.020990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7590 %
Double Excitation Contribution (+/-): 0.4387 % / 0.8024 %
||T1||/||T2|| : 8.9207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.697171 |
| 3 7 | 1 1 | 63 | | 0.697171 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.029390 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.029390 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.025067 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.025067 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.027979 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.027979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022280
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5390173339 14.6674077680
2 0.8163096424 22.2129153144
3 1.0246535771 27.8822421683
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.712162590296344
@@ 6 2 -198.434870281746669
@@ 6 3 -198.226526347085212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6735 %
Double Excitation Contribution : 4.3265 %
||T1||/||T2|| : 4.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.958938 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.058264 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.117792 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.050218 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.047394 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.056252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0100 %
Double Excitation Contribution : 3.9900 %
||T1||/||T2|| : 4.9053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.971803 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.084898 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047865 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.056763 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045905 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.047591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195969
Printed all double excitations greater than 0.039950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2700 %
Double Excitation Contribution : 3.7300 %
||T1||/||T2|| : 5.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.953698 |
| 5 2 | 2 1 | 16 | | -0.207127 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.074767 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.040693 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.044910 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.047976 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.045112 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038627
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4930074261 13.4154144913
2 0.7965254099 21.6745589605
3 1.0154756672 27.6324985355
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.758172498028443
@@ 6 2 -198.454654514321618
@@ 6 3 -198.235704256994580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2749 % / 0.8767 %
||T1||/||T2|| : 9.2647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.971383 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.027169 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.048404 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023021 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.027437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6199 %
Double Excitation Contribution (+/-): 0.4963 % / 0.8838 %
||T1||/||T2|| : 8.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.982736 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.041508 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.040042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7495 %
Double Excitation Contribution (+/-): 0.4092 % / 0.8413 %
||T1||/||T2|| : 8.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.953565 |
| 5 2 | 2 1 | 16 | | -0.263413 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.035779 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.038119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022365
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5390173339 14.6674077680
2 0.8163096424 22.2129153144
3 1.0246535771 27.8822421683
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.712162590296373
@@ 7 2 -198.434870281746640
@@ 7 3 -198.226526347085183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6735 %
Double Excitation Contribution : 4.3265 %
||T1||/||T2|| : 4.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.958938 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.058264 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.050218 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.117792 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.056252 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.047394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0100 %
Double Excitation Contribution : 3.9900 %
||T1||/||T2|| : 4.9053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.971803 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.084898 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047865 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.056763 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045905 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.047591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195969
Printed all double excitations greater than 0.039950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2700 %
Double Excitation Contribution : 3.7300 %
||T1||/||T2|| : 5.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.953698 |
| 5 3 | 2 1 | 19 | | -0.207127 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.074767 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.044910 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.040693 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.047976 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042447 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.045112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038627
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4930074261 13.4154144913
2 0.7965254099 21.6745589605
3 1.0154756672 27.6324985355
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.758172498028443
@@ 7 2 -198.454654514321618
@@ 7 3 -198.235704256994552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2749 % / 0.8767 %
||T1||/||T2|| : 9.2647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.971383 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.027169 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.048404 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.027437 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6199 %
Double Excitation Contribution (+/-): 0.4963 % / 0.8838 %
||T1||/||T2|| : 8.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.982736 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.041508 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.040042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7495 %
Double Excitation Contribution (+/-): 0.4092 % / 0.8413 %
||T1||/||T2|| : 8.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.953565 |
| 5 3 | 2 1 | 19 | | -0.263413 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.035779 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.038119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022365
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9464618474 25.7545369704
2 0.9468807058 25.7659346878
3 1.3214068346 35.9573090740
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.304718076750589
@@ 8 2 -198.304299218330158
@@ 8 3 -197.929773089576372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5023 %
Double Excitation Contribution : 3.4977 %
||T1||/||T2|| : 5.2526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.691889 |
| 3 6 | 1 1 | 24 | | 0.692258 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.060419 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.060386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3489 %
Double Excitation Contribution : 3.6511 %
||T1||/||T2|| : 5.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692185 |
| 3 6 | 1 1 | 24 | | 0.691747 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.060645 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.060682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5657 %
Double Excitation Contribution : 5.4343 %
||T1||/||T2|| : 4.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.686657 |
| 7 2 | 1 1 | 7 | | 0.686637 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.086469 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.086471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194490
Printed all double excitations greater than 0.046623
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9232981467 25.1242206105
2 0.9471911478 25.7743822438
3 1.3080297592 35.5933003358
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.327881777465734
@@ 8 2 -198.303988776347182
@@ 8 3 -197.943150164969438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7590 %
Double Excitation Contribution (+/-): 0.4387 % / 0.8023 %
||T1||/||T2|| : 8.9208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.697179 |
| 3 6 | 1 1 | 24 | | 0.697164 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.029388 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029388 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027976 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.027977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6167 %
Double Excitation Contribution (+/-): 0.4846 % / 0.8987 %
||T1||/||T2|| : 8.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.699656 |
| 3 6 | 1 1 | 24 | | -0.699655 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.030555 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.030555 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.029084 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.029084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7907 %
Double Excitation Contribution (+/-): 0.8203 % / 1.3891 %
||T1||/||T2|| : 6.6530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.696157 |
| 7 2 | 1 1 | 7 | | 0.696116 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.040802 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.044291 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.040807 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.044297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197778
Printed all double excitations greater than 0.029728
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2511799241757728
Iter. 1: Coupled cluster CCSD energy : -199.2439054889186423
Iter. 2: Coupled cluster CCSD energy : -199.2507185099156857
Iter. 3: Coupled cluster CCSD energy : -199.2515674708390918
Iter. 4: Coupled cluster CCSD energy : -199.2516368760779812
Iter. 5: Coupled cluster CCSD energy : -199.2516477110744120
Iter. 6: Coupled cluster CCSD energy : -199.2516384146171333
Iter. 7: Coupled cluster CCSD energy : -199.2516360804044666
Iter. 8: Coupled cluster CCSD energy : -199.2516357952675037
Iter. 9: Coupled cluster CCSD energy : -199.2516356713384198
Iter. 10: Coupled cluster CCSD energy : -199.2516356632716281
CCSD energy converged to within 0.10D-07 is -199.251635663272
Final 2-norm of the CC vector function: 7.18789532D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7428752609
Total RSTAR energy: -199.2511799242
Total CCSD energy: -199.2516356633
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8066839258 21.9509862400
2 0.8164696947 22.2172705581
3 1.0664546511 29.0197072539
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.444951737506841
@@ 1 2 -198.435165968577763
@@ 1 3 -198.185181012158239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8242 %
Double Excitation Contribution : 99.1758 %
||T1||/||T2|| : 0.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.061122 |
| 7 7 | 1 1 | 62 | | 0.061122 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.612834 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.219578 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612834 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.219578 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.234975 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.234975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.018157
Printed all double excitations greater than 0.199174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5270 %
Double Excitation Contribution : 96.4730 %
||T1||/||T2|| : 0.1912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.161702 |
| 6 6 | 1 1 | 55 | | -0.059107 |
| 7 7 | 1 1 | 62 | | -0.059107 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.599307 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.212069 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.599307 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.212069 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.241000 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.241000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.037560
Printed all double excitations greater than 0.196441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3031 %
Double Excitation Contribution : 10.6969 %
||T1||/||T2|| : 2.8894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.414884 |
| 5 5 | 1 1 | 41 | | -0.813343 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.073238 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.176458 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.123987 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.087886 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.087886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.189001
Printed all double excitations greater than 0.065412
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9830492487 26.7501308045
2 1.0255106626 27.9055646502
3 1.0612167655 28.8771771349
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.268586414542312
@@ 1 2 -198.226125000717246
@@ 1 3 -198.190418897815874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.2331 % / 0.8491 %
||T1||/||T2|| : 9.5608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.273669 |
| 3 3 | 1 1 | 34 | | 0.273669 |
| 5 5 | 1 1 | 41 | | 0.682030 |
| 6 6 | 1 1 | 55 | | 0.412499 |
| 7 7 | 1 1 | 62 | | 0.412499 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.027101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8177 %
Double Excitation Contribution (+/-): 0.3008 % / 0.8816 %
||T1||/||T2|| : 9.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.485436 |
| 2 2 | 1 1 | 27 | | -0.222138 |
| 3 3 | 1 1 | 34 | | -0.222138 |
| 5 5 | 1 1 | 41 | | 0.604072 |
| 5 5 | 2 1 | 42 | | -0.220292 |
| 6 6 | 1 1 | 55 | | -0.341106 |
| 7 7 | 1 1 | 62 | | -0.341106 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.028377 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.023927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1371 %
Double Excitation Contribution (+/-): 0.1974 % / 0.6655 %
||T1||/||T2|| : 10.7185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.334012 |
| 3 3 | 1 1 | 34 | | 0.334012 |
| 6 6 | 1 1 | 55 | | -0.618528 |
| 7 7 | 1 1 | 62 | | 0.618528 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.024999 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.020816 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018579
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3125822414 8.5057954684
2 0.9142306838 24.8774823946
3 1.0590129375 28.8172079265
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.939053421854595
@@ 2 2 -198.337404979429834
@@ 2 3 -198.192622725739085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0700 %
Double Excitation Contribution : 3.9300 %
||T1||/||T2|| : 4.9442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.959399 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.112796 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.049534 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.048161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.039648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1734 %
Double Excitation Contribution : 4.8266 %
||T1||/||T2|| : 4.4405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.943467 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058732 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.044381 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.043958 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.068735 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.050319 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.053331 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.048808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5308 %
Double Excitation Contribution : 6.4692 %
||T1||/||T2|| : 3.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.954124 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051716 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.149053 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.067328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193423
Printed all double excitations greater than 0.050869
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550571188 6.9404572558
2 0.8898396918 24.2137697389
3 1.0306485610 28.0453739788
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.996578544449193
@@ 2 2 -198.361795971467870
@@ 2 3 -198.220987102271806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9245 %
Double Excitation Contribution (+/-): 0.2030 % / 0.8725 %
||T1||/||T2|| : 9.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.969599 |
| 5 6 | 2 1 | 39 | | -0.206698 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.045530 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023519 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5920 %
Double Excitation Contribution (+/-): 0.3380 % / 1.0699 %
||T1||/||T2|| : 8.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.263042 |
| 5 6 | 2 1 | 39 | | 0.930122 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.032092 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034183 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.025672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7653 %
Double Excitation Contribution (+/-): 0.6262 % / 1.6086 %
||T1||/||T2|| : 6.6142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.937373 |
| 5 6 | 2 1 | 39 | | 0.227920 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.052028 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.077363 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029898
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3125822414 8.5057954684
2 0.9142306838 24.8774823946
3 1.0590129375 28.8172079265
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.939053421854595
@@ 3 2 -198.337404979429834
@@ 3 3 -198.192622725739085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0700 %
Double Excitation Contribution : 3.9300 %
||T1||/||T2|| : 4.9442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.959399 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.049534 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.048161 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.112796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.039648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1734 %
Double Excitation Contribution : 4.8266 %
||T1||/||T2|| : 4.4405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.943467 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.043958 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058732 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.044381 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.068735 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.050319 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.048808 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.053331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195114
Printed all double excitations greater than 0.043939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5308 %
Double Excitation Contribution : 6.4692 %
||T1||/||T2|| : 3.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.954124 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051716 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.149053 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.067328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193423
Printed all double excitations greater than 0.050869
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550571188 6.9404572558
2 0.8898396918 24.2137697389
3 1.0306485610 28.0453739788
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.996578544449193
@@ 3 2 -198.361795971467870
@@ 3 3 -198.220987102271806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9245 %
Double Excitation Contribution (+/-): 0.2030 % / 0.8725 %
||T1||/||T2|| : 9.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.969599 |
| 5 7 | 2 1 | 42 | | -0.206698 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023519 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.045530 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5920 %
Double Excitation Contribution (+/-): 0.3380 % / 1.0699 %
||T1||/||T2|| : 8.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.263042 |
| 5 7 | 2 1 | 42 | | 0.930122 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.032092 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034183 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.025672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7653 %
Double Excitation Contribution (+/-): 0.6262 % / 1.6086 %
||T1||/||T2|| : 6.6142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.937373 |
| 5 7 | 2 1 | 42 | | 0.227920 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.052028 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.077363 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029898
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8066840087 21.9509884956
2 1.0927367267 29.7348789092
3 1.0972303547 29.8571567485
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.444951654613305
@@ 4 2 -198.158898936621199
@@ 4 3 -198.154405308574610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4425 %
Double Excitation Contribution : 99.5575 %
||T1||/||T2|| : 0.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.044783 |
| 7 6 | 1 1 | 24 | | -0.044783 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.898060 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.344332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.013303
Printed all double excitations greater than 0.199557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9423 %
Double Excitation Contribution : 3.0577 %
||T1||/||T2|| : 5.6307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.263837 |
| 3 2 | 1 1 | 7 | | -0.263837 |
| 6 7 | 1 1 | 31 | | 0.643485 |
| 7 6 | 1 1 | 24 | | -0.643485 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.046495 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.046495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2026 %
Double Excitation Contribution : 3.7974 %
||T1||/||T2|| : 5.0333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.250307 |
| 3 2 | 1 1 | 7 | | 0.250307 |
| 6 7 | 1 1 | 31 | | 0.646173 |
| 7 6 | 1 1 | 24 | | 0.646173 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.041114 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.047039 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.047338 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196166
Printed all double excitations greater than 0.038974
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7842806354 21.3413616993
2 1.0612140759 28.8771039478
3 1.0932911013 29.7499642111
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.467355027833378
@@ 4 2 -198.190421587391199
@@ 4 3 -198.158344561961570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6115 %
Double Excitation Contribution (+/-): 0.1790 % / 98.2095 %
||T1||/||T2|| : 0.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.086327 |
| 7 6 | 1 1 | 24 | | -0.086327 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.908644 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.293530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.025389
Printed all double excitations greater than 0.198382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1371 %
Double Excitation Contribution (+/-): 0.1974 % / 0.6655 %
||T1||/||T2|| : 10.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.334017 |
| 3 2 | 1 1 | 7 | | 0.334017 |
| 6 7 | 1 1 | 31 | | 0.618525 |
| 7 6 | 1 1 | 24 | | 0.618525 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020809 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8553 %
Double Excitation Contribution (+/-): 0.2267 % / 0.9180 %
||T1||/||T2|| : 9.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.277121 |
| 3 2 | 1 1 | 7 | | 0.277121 |
| 6 7 | 1 1 | 31 | | -0.645325 |
| 7 6 | 1 1 | 24 | | 0.645325 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.025264 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023125 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021399
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7129464495 19.4002597596
2 0.9512364072 25.8844593497
3 1.0381787188 28.2502799947
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.538689213728475
@@ 5 2 -198.300399256112655
@@ 5 3 -198.213456944514235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0713 %
Double Excitation Contribution : 3.9287 %
||T1||/||T2|| : 4.9451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.229713 |
| 3 7 | 1 1 | 63 | | 0.229713 |
| 5 1 | 1 2 | 15 | | 0.906287 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.103065 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.051821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1572 %
Double Excitation Contribution : 3.8428 %
||T1||/||T2|| : 5.0023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.689540 |
| 3 7 | 1 1 | 63 | | -0.689540 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.058985 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.058985 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061504 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.061504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7825 %
Double Excitation Contribution : 5.2175 %
||T1||/||T2|| : 4.2622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.605693 |
| 3 7 | 1 1 | 63 | | 0.605693 |
| 5 1 | 1 2 | 15 | | -0.281621 |
| 5 1 | 2 2 | 16 | | -0.310678 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.066371 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.066371 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.052104 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.054621 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045684
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4885203286 13.2933143560
2 0.8833467554 24.0370879507
3 0.9029326178 24.5700463789
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.763115334669720
@@ 5 2 -198.368288907911250
@@ 5 3 -198.348703045461747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3744 %
Double Excitation Contribution (+/-): 0.1318 % / 0.4938 %
||T1||/||T2|| : 12.6035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.964791 |
| 5 1 | 2 2 | 16 | | -0.232550 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004067 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008830 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.010973 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007551 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004160 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004297 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007885 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003919 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012723 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005672 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005582 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005582 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014032 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008232 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006068 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007236 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007236 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011981 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006557 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003749 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003749 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009708 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007106 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007138 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004117 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007885 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009603 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005706 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003600 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005103 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006458 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008140 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003363 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004036 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003246 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003600 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005103 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004113 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006458 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008140 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003363 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004036 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003246 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003641 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005808 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003482 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005424 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003406 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003641 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005808 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007219 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004284 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004566 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003257 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004133 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003631 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004284 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004566 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003257 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004133 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003631 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003171 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | -0.003257 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.003244 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007948 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003424 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004963 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003573 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004632 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004444 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003550 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003438 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008959 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011872 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003424 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004963 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003573 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004632 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004444 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003550 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003438 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008959 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011872 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | 0.003250 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | -0.003250 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008154 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003530 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004121 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003791 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009270 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005581 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003395 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003234 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003301 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005101 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004251 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006111 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007129 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004708 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003279 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003390 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003390 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | -0.003250 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | -0.003250 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008154 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003530 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004121 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003791 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009270 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005581 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003395 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003234 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003301 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005101 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004251 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006111 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007129 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004708 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003390 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003279 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.003164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1036 %
Double Excitation Contribution (+/-): 0.3516 % / 4.5448 %
||T1||/||T2|| : 4.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.668179 |
| 3 7 | 1 1 | 63 | | 0.668179 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.134978 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.134978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0064 %
Double Excitation Contribution (+/-): 0.2839 % / 43.7097 %
||T1||/||T2|| : 1.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.527022 |
| 3 7 | 1 1 | 63 | | 0.527022 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.448878 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.448878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.149675
Printed all double excitations greater than 0.132655
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5269574636 14.3392420046
2 0.8224708318 22.3805698050
3 1.0251401717 27.8954830817
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.724678199660730
@@ 6 2 -198.429164831493665
@@ 6 3 -198.226495491552640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2947 %
Double Excitation Contribution : 7.7053 %
||T1||/||T2|| : 3.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.940345 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.070221 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.194762 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.069672 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.068716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192140
Printed all double excitations greater than 0.055517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8564 %
Double Excitation Contribution : 4.1436 %
||T1||/||T2|| : 4.8098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.968982 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.082743 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045531 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052669 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047173 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.054360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8180 %
Double Excitation Contribution : 5.1820 %
||T1||/||T2|| : 4.2776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.941383 |
| 5 2 | 2 1 | 16 | | -0.228597 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.065040 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.082547 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.072395 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.050706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194749
Printed all double excitations greater than 0.045528
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4872871025 13.2597565672
2 0.8014236627 21.8078471997
3 1.0120494699 27.5392669651
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.764348560752893
@@ 6 2 -198.450212000608389
@@ 6 3 -198.239586193367160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.1932 % / 1.3501 %
||T1||/||T2|| : 7.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.967887 |
| 5 2 | 2 1 | 16 | | -0.201527 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032589 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.072923 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024869 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7064 %
Double Excitation Contribution (+/-): 0.3665 % / 0.9271 %
||T1||/||T2|| : 8.7352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.979997 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.041556 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035016 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025232 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5416 %
Double Excitation Contribution (+/-): 0.3404 % / 2.1179 %
||T1||/||T2|| : 6.2990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.942967 |
| 5 2 | 2 1 | 16 | | -0.281363 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.033938 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.092119 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.041874 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.032028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.031358
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5269574636 14.3392420046
2 0.8224708318 22.3805698050
3 1.0251401717 27.8954830817
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.724678199660730
@@ 7 2 -198.429164831493665
@@ 7 3 -198.226495491552640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2947 %
Double Excitation Contribution : 7.7053 %
||T1||/||T2|| : 3.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.940345 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.070221 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.069672 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.194762 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.068716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192140
Printed all double excitations greater than 0.055517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8564 %
Double Excitation Contribution : 4.1436 %
||T1||/||T2|| : 4.8098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.968982 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.082743 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045531 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052669 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047173 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.054360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8180 %
Double Excitation Contribution : 5.1820 %
||T1||/||T2|| : 4.2776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.941383 |
| 5 3 | 2 1 | 19 | | -0.228597 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.065040 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.082547 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.072395 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.050706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194749
Printed all double excitations greater than 0.045528
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4872871025 13.2597565672
2 0.8014236627 21.8078471997
3 1.0120494699 27.5392669651
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.764348560752893
@@ 7 2 -198.450212000608389
@@ 7 3 -198.239586193367160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.1932 % / 1.3501 %
||T1||/||T2|| : 7.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.967887 |
| 5 3 | 2 1 | 19 | | -0.201527 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032589 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.072923 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031968 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7064 %
Double Excitation Contribution (+/-): 0.3665 % / 0.9271 %
||T1||/||T2|| : 8.7352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.979997 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.041556 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035016 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025232 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5416 %
Double Excitation Contribution (+/-): 0.3404 % / 2.1179 %
||T1||/||T2|| : 6.2990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.942967 |
| 5 3 | 2 1 | 19 | | -0.281363 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.033938 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.092119 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.041874 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.032028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.031358
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9022744417 24.5521364946
2 0.9512353825 25.8844314670
3 0.9551069952 25.9897834067
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.349361221619176
@@ 8 2 -198.300400280783407
@@ 8 3 -198.296528668118924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0417 %
Double Excitation Contribution : 91.9583 %
||T1||/||T2|| : 0.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.200130 |
| 3 6 | 1 1 | 24 | | -0.200130 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.654049 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.654049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.056716
Printed all double excitations greater than 0.191790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1572 %
Double Excitation Contribution : 3.8428 %
||T1||/||T2|| : 5.0023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.689540 |
| 3 6 | 1 1 | 24 | | 0.689540 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.058983 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.058983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4140 %
Double Excitation Contribution : 9.5860 %
||T1||/||T2|| : 3.0711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.667282 |
| 3 6 | 1 1 | 24 | | 0.667282 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.174079 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.174079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190173
Printed all double excitations greater than 0.061923
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9029323560 24.5700392550
2 0.9341996801 25.4208664239
3 0.9508010983 25.8726139918
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.348703307261559
@@ 8 2 -198.317435983176722
@@ 8 3 -198.300834565019244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0087 %
Double Excitation Contribution (+/-): 0.2839 % / 43.7074 %
||T1||/||T2|| : 1.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.527033 |
| 3 6 | 1 1 | 24 | | 0.527033 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.448868 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.448868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.149678
Printed all double excitations greater than 0.132652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7226 %
Double Excitation Contribution (+/-): 0.2885 % / 6.9889 %
||T1||/||T2|| : 3.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.670789 |
| 3 6 | 1 1 | 24 | | 0.670789 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.171866 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.171866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.3556 % / 0.9629 %
||T1||/||T2|| : 8.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.697868 |
| 3 6 | 1 1 | 24 | | -0.697868 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.029950 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029950 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.024766 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.024766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2516356632716281
Iter. 1: Coupled cluster CC3 energy : -199.2661532721888022
Iter. 2: Coupled cluster CC3 energy : -199.2655329548066163
Iter. 3: Coupled cluster CC3 energy : -199.2659996526529369
Iter. 4: Coupled cluster CC3 energy : -199.2660247026409195
Iter. 5: Coupled cluster CC3 energy : -199.2660130116616415
Iter. 6: Coupled cluster CC3 energy : -199.2660115122754121
Iter. 7: Coupled cluster CC3 energy : -199.2660122507488154
Iter. 8: Coupled cluster CC3 energy : -199.2660118936763070
Iter. 9: Coupled cluster CC3 energy : -199.2660119632972737
Iter. 10: Coupled cluster CC3 energy : -199.2660119351290007
Iter. 11: Coupled cluster CC3 energy : -199.2660119461806687
Iter. 12: Coupled cluster CC3 energy : -199.2660119469983044
CC3 energy converged to within 0.10D-07 is -199.266011946998
Final 2-norm of the CC vector function: 4.53831634D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7428752609
Total RSTAR energy: -199.2516356633
Total CC3 energy: -199.2660119470
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.066455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6371353727 17.3373354215
2 0.6571420803 17.8817456282
3 1.0388000373 28.2671869319
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.628876574255656
@@ 1 2 -198.608869866674780
@@ 1 3 -198.227211909711826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3215 %
Double Excitation Contribution : 99.6785 %
||T1||/||T2|| : 0.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.037102 |
| 7 7 | 1 1 | 62 | | 0.037102 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630122 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.225688 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630122 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.225688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.011340
Printed all double excitations greater than 0.199678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5088 %
Double Excitation Contribution : 98.4912 %
||T1||/||T2|| : 0.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.106258 |
| 6 6 | 1 1 | 55 | | -0.036853 |
| 7 7 | 1 1 | 62 | | -0.036853 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615538 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.220356 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615538 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.220356 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.213826 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.213826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.024567
Printed all double excitations greater than 0.198485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2579 %
Double Excitation Contribution : 20.7421 %
||T1||/||T2|| : 1.9548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.259984 |
| 5 5 | 1 1 | 41 | | -0.819551 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.283331 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.156379 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.155681 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.155681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.178054
Printed all double excitations greater than 0.091087
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= 1.038800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638062 17.362556
2 0.657979 17.904516
3 1.039036 28.273599
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= 1.039036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638055 17.362353
2 0.657972 17.904333
3 1.039035 28.273570
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.226977325234174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3233 %
Double Excitation Contribution : 99.6767 %
||T1||/||T2|| : 0.0570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.037218 |
| 7 7 | 1 1 | 62 | | 0.037218 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.629905 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.225818 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.629905 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.225818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.011372
Printed all double excitations greater than 0.199676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5128 %
Double Excitation Contribution : 98.4872 %
||T1||/||T2|| : 0.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.106372 |
| 6 6 | 1 1 | 55 | | -0.036948 |
| 7 7 | 1 1 | 62 | | -0.036948 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615355 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.220454 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615355 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.220454 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.214176 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.214176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.024600
Printed all double excitations greater than 0.198481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3548 %
Double Excitation Contribution : 20.6452 %
||T1||/||T2|| : 1.9605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.261054 |
| 5 5 | 1 1 | 41 | | -0.819762 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.282656 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.156255 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.154921 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.154921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.178163
Printed all double excitations greater than 0.090874
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= 0.657972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649613 17.676864
2 0.668484 18.190377
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= 0.668484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649319 17.668882
2 0.668216 18.183081
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= 0.668216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649327 17.669077
2 0.668222 18.183258
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.597789504631493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3441 %
Double Excitation Contribution : 99.6559 %
||T1||/||T2|| : 0.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.038483 |
| 7 7 | 1 1 | 62 | | 0.038483 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.627402 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.227111 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.627402 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.227111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.011731
Printed all double excitations greater than 0.199656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5676 %
Double Excitation Contribution : 98.4324 %
||T1||/||T2|| : 0.1262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.107948 |
| 6 6 | 1 1 | 55 | | -0.038108 |
| 7 7 | 1 1 | 62 | | -0.038108 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.613226 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.221488 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.613226 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.221488 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.218189 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.218189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.025041
Printed all double excitations greater than 0.198426
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649852 17.683375
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649838 17.682996
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.616173777450172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3451 %
Double Excitation Contribution : 99.6549 %
||T1||/||T2|| : 0.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.038547 |
| 7 7 | 1 1 | 62 | | 0.038547 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.627290 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.227170 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.627290 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.227170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.011749
Printed all double excitations greater than 0.199655
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.061217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9823256151 26.7304397324
2 1.0239499738 27.8630961491
3 1.0619031252 28.8958539347
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.283686331876112
@@ 1 2 -198.242061973189180
@@ 1 3 -198.204108821757274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.2840 % / 1.1396 %
||T1||/||T2|| : 8.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.261539 |
| 3 3 | 1 1 | 34 | | 0.261539 |
| 5 5 | 1 1 | 41 | | 0.715938 |
| 6 6 | 1 1 | 55 | | 0.389027 |
| 7 7 | 1 1 | 62 | | 0.389027 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032114 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025941 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.3726 % / 1.0501 %
||T1||/||T2|| : 8.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.487130 |
| 2 2 | 1 1 | 27 | | -0.237823 |
| 3 3 | 1 1 | 34 | | -0.237823 |
| 5 5 | 1 1 | 41 | | 0.564631 |
| 5 5 | 2 1 | 42 | | -0.214746 |
| 6 6 | 1 1 | 55 | | -0.362347 |
| 7 7 | 1 1 | 62 | | -0.362347 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030187 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9579 %
Double Excitation Contribution (+/-): 0.2376 % / 0.8045 %
||T1||/||T2|| : 9.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.337107 |
| 3 3 | 1 1 | 34 | | 0.337107 |
| 6 6 | 1 1 | 55 | | -0.616107 |
| 7 7 | 1 1 | 62 | | 0.616107 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.028230 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.023773 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.023773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020417
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= 1.061903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.982326 26.730454
2 1.023950 27.863109
3 1.061904 28.895883
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 -198.204107763606714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5764 %
Double Excitation Contribution (+/-): 0.2840 % / 1.1396 %
||T1||/||T2|| : 8.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.261537 |
| 3 3 | 1 1 | 34 | | 0.261537 |
| 5 5 | 1 1 | 41 | | 0.715943 |
| 6 6 | 1 1 | 55 | | 0.389024 |
| 7 7 | 1 1 | 62 | | 0.389024 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032115 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025941 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.3726 % / 1.0500 %
||T1||/||T2|| : 8.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.487131 |
| 2 2 | 1 1 | 27 | | -0.237825 |
| 3 3 | 1 1 | 34 | | -0.237825 |
| 5 5 | 1 1 | 41 | | 0.564624 |
| 5 5 | 2 1 | 42 | | -0.214745 |
| 6 6 | 1 1 | 55 | | -0.362350 |
| 7 7 | 1 1 | 62 | | -0.362350 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030187 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9579 %
Double Excitation Contribution (+/-): 0.2376 % / 0.8045 %
||T1||/||T2|| : 9.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.337107 |
| 3 3 | 1 1 | 34 | | 0.337107 |
| 6 6 | 1 1 | 55 | | -0.616107 |
| 7 7 | 1 1 | 62 | | 0.616107 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.028230 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.023773 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.023773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020417
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= 1.023950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.982343 26.730901
2 1.023969 27.863618
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.242042782086770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.2837 % / 1.1371 %
||T1||/||T2|| : 8.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.261751 |
| 3 3 | 1 1 | 34 | | 0.261751 |
| 5 5 | 1 1 | 41 | | 0.715405 |
| 6 6 | 1 1 | 55 | | 0.389383 |
| 7 7 | 1 1 | 62 | | 0.389383 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032063 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025906 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5780 %
Double Excitation Contribution (+/-): 0.3721 % / 1.0499 %
||T1||/||T2|| : 8.3260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.487087 |
| 2 2 | 1 1 | 27 | | -0.237577 |
| 3 3 | 1 1 | 34 | | -0.237577 |
| 5 5 | 1 1 | 41 | | 0.565285 |
| 5 5 | 2 1 | 42 | | -0.214817 |
| 6 6 | 1 1 | 55 | | -0.362014 |
| 7 7 | 1 1 | 62 | | -0.362014 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030197 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023850
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.982343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.982359 26.731357
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.283652631353931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5840 %
Double Excitation Contribution (+/-): 0.2829 % / 1.1331 %
||T1||/||T2|| : 8.3440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.261888 |
| 3 3 | 1 1 | 34 | | 0.261888 |
| 5 5 | 1 1 | 41 | | 0.714968 |
| 6 6 | 1 1 | 55 | | 0.389753 |
| 7 7 | 1 1 | 62 | | 0.389753 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032025 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025826 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023799
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.059013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3106798974 8.4540300554
2 0.9121999830 24.8222242135
3 1.0550634535 28.7097369999
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.955332049562259
@@ 2 2 -198.353811964008344
@@ 2 3 -198.210948493468180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1784 %
Double Excitation Contribution : 4.8216 %
||T1||/||T2|| : 4.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.954506 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.133294 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056219 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4850 %
Double Excitation Contribution : 6.5150 %
||T1||/||T2|| : 3.7880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.934553 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074615 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057148 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080987 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055867 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.064236 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.065364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.193375
Printed all double excitations greater than 0.051049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4750 %
Double Excitation Contribution : 9.5250 %
||T1||/||T2|| : 3.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.941682 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061971 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.198449 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190237
Printed all double excitations greater than 0.061725
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= 1.055063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310684 8.454131
2 0.912200 24.822229
3 1.055063 28.709733
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.210948651992510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1784 %
Double Excitation Contribution : 4.8216 %
||T1||/||T2|| : 4.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.954508 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.133294 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056219 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4867 %
Double Excitation Contribution : 6.5133 %
||T1||/||T2|| : 3.7886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.934565 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074602 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057135 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080974 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055862 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.064228 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.065350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.193377
Printed all double excitations greater than 0.051042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4779 %
Double Excitation Contribution : 9.5221 %
||T1||/||T2|| : 3.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.941697 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061957 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.198418 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190240
Printed all double excitations greater than 0.061716
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= 0.912200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310852 8.458719
2 0.912195 24.822087
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.353816993775382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2050 %
Double Excitation Contribution : 4.7950 %
||T1||/||T2|| : 4.4559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.954680 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.132717 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056058 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5592 %
Double Excitation Contribution : 6.4408 %
||T1||/||T2|| : 3.8113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.935052 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073910 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056529 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080584 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055721 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.063820 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.064686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193452
Printed all double excitations greater than 0.050757
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311503 8.476432
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311503 8.476418
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.954509317184744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2975 %
Double Excitation Contribution : 4.7025 %
||T1||/||T2|| : 4.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.955277 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.130691 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055476 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043371
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.030649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2541032505 6.9145011775
2 0.8883324935 24.1727567861
3 1.0272063059 27.9517054519
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.011908696530298
@@ 2 2 -198.377679453525218
@@ 2 3 -198.238805641129801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2303 % / 1.0664 %
||T1||/||T2|| : 8.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.967965 |
| 5 6 | 2 1 | 39 | | -0.208946 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053958 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026481 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0913 %
Double Excitation Contribution (+/-): 0.4549 % / 1.4538 %
||T1||/||T2|| : 7.1688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.261225 |
| 5 6 | 2 1 | 39 | | 0.926558 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028823 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037631 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040372 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.031181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6145 %
Double Excitation Contribution (+/-): 0.9298 % / 2.4557 %
||T1||/||T2|| : 5.3420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.937008 |
| 5 6 | 2 1 | 39 | | 0.212074 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.067759 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.103621 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036800
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= 1.027206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254103 6.914484
2 0.888322 24.172481
3 1.027187 27.951190
Converged root to diff. 0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.238824571020530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2303 % / 1.0664 %
||T1||/||T2|| : 8.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.967966 |
| 5 6 | 2 1 | 39 | | -0.208940 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053958 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026482 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0913 %
Double Excitation Contribution (+/-): 0.4549 % / 1.4538 %
||T1||/||T2|| : 7.1687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.261188 |
| 5 6 | 2 1 | 39 | | 0.926570 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028823 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037632 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040374 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.031181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6145 %
Double Excitation Contribution (+/-): 0.9298 % / 2.4557 %
||T1||/||T2|| : 5.3421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.937019 |
| 5 6 | 2 1 | 39 | | 0.212034 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.067759 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.103620 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036799
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= 0.888322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254247 6.918423
2 0.888317 24.172344
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.377694616724227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7101 %
Double Excitation Contribution (+/-): 0.2294 % / 1.0604 %
||T1||/||T2|| : 8.7480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.968043 |
| 5 6 | 2 1 | 39 | | -0.208755 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053727 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026416 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.032934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1120 %
Double Excitation Contribution (+/-): 0.4499 % / 1.4381 %
||T1||/||T2|| : 7.2088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.260972 |
| 5 6 | 2 1 | 39 | | 0.926847 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028525 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037427 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040175 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027481
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254855 6.934964
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254853 6.934897
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.011159156593749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7358 %
Double Excitation Contribution (+/-): 0.2265 % / 1.0376 %
||T1||/||T2|| : 8.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.968326 |
| 5 6 | 2 1 | 39 | | -0.208080 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.052785 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026145 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.032484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022487
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.059013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3106798974 8.4540300554
2 0.9121999830 24.8222242135
3 1.0550634535 28.7097369999
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.955332049562287
@@ 3 2 -198.353811964008344
@@ 3 3 -198.210948493468180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1784 %
Double Excitation Contribution : 4.8216 %
||T1||/||T2|| : 4.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.954506 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056219 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050767 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.133294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4850 %
Double Excitation Contribution : 6.5150 %
||T1||/||T2|| : 3.7880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.934553 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057148 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074615 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080987 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055867 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.065364 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.064236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.193375
Printed all double excitations greater than 0.051049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4750 %
Double Excitation Contribution : 9.5250 %
||T1||/||T2|| : 3.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.941682 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061971 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.198449 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190237
Printed all double excitations greater than 0.061725
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= 1.055063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310684 8.454131
2 0.912200 24.822229
3 1.055063 28.709733
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.210948651992510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1784 %
Double Excitation Contribution : 4.8216 %
||T1||/||T2|| : 4.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.954508 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056219 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050766 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.133294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4867 %
Double Excitation Contribution : 6.5133 %
||T1||/||T2|| : 3.7886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.934565 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057135 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074602 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080974 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055862 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.065350 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.064228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.193377
Printed all double excitations greater than 0.051042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4779 %
Double Excitation Contribution : 9.5221 %
||T1||/||T2|| : 3.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.941697 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061957 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.198418 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.190240
Printed all double excitations greater than 0.061716
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= 0.912200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310852 8.458719
2 0.912195 24.822087
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.353816993775411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2050 %
Double Excitation Contribution : 4.7950 %
||T1||/||T2|| : 4.4559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.954680 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056058 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050721 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.132717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5592 %
Double Excitation Contribution : 6.4408 %
||T1||/||T2|| : 3.8113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.935052 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056529 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073910 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080584 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055721 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.064686 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.063820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.193452
Printed all double excitations greater than 0.050757
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311503 8.476432
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311503 8.476418
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.954509317184744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2975 %
Double Excitation Contribution : 4.7025 %
||T1||/||T2|| : 4.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.955277 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055476 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050555 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.130691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043371
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.030649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2541032505 6.9145011775
2 0.8883324935 24.1727567861
3 1.0272063059 27.9517054519
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.011908696530298
@@ 3 2 -198.377679453525246
@@ 3 3 -198.238805641129801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2303 % / 1.0664 %
||T1||/||T2|| : 8.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.967965 |
| 5 7 | 2 1 | 42 | | -0.208946 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026481 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053958 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0913 %
Double Excitation Contribution (+/-): 0.4549 % / 1.4538 %
||T1||/||T2|| : 7.1688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.261225 |
| 5 7 | 2 1 | 42 | | 0.926558 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028823 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037631 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040372 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.031181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6145 %
Double Excitation Contribution (+/-): 0.9298 % / 2.4557 %
||T1||/||T2|| : 5.3420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.937008 |
| 5 7 | 2 1 | 42 | | 0.212074 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.067759 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.103621 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036800
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= 1.027206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254103 6.914484
2 0.888322 24.172481
3 1.027187 27.951190
Converged root to diff. 0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.238824571020530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7034 %
Double Excitation Contribution (+/-): 0.2303 % / 1.0664 %
||T1||/||T2|| : 8.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.967966 |
| 5 7 | 2 1 | 42 | | -0.208940 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026482 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053958 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0913 %
Double Excitation Contribution (+/-): 0.4549 % / 1.4538 %
||T1||/||T2|| : 7.1687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.261188 |
| 5 7 | 2 1 | 42 | | 0.926570 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028823 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037632 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040374 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.031181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6145 %
Double Excitation Contribution (+/-): 0.9298 % / 2.4557 %
||T1||/||T2|| : 5.3421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.937019 |
| 5 7 | 2 1 | 42 | | 0.212034 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.067759 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.103620 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036799
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= 0.888322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254247 6.918423
2 0.888317 24.172344
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.377694616724256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7101 %
Double Excitation Contribution (+/-): 0.2294 % / 1.0604 %
||T1||/||T2|| : 8.7480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.968043 |
| 5 7 | 2 1 | 42 | | -0.208755 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026416 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053727 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.032934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1120 %
Double Excitation Contribution (+/-): 0.4499 % / 1.4381 %
||T1||/||T2|| : 7.2088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.260972 |
| 5 7 | 2 1 | 42 | | 0.926847 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028525 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037427 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040175 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027481
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254855 6.934964
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254853 6.934897
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.011159156593777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7358 %
Double Excitation Contribution (+/-): 0.2265 % / 1.0376 %
||T1||/||T2|| : 8.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.968326 |
| 5 7 | 2 1 | 42 | | -0.208080 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026145 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.052785 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.032484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022487
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.097230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6360912449 17.3089232576
2 1.0933868905 29.7525707689
3 1.0967797697 29.8448957059
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.629920702097337
@@ 4 2 -198.172625056448652
@@ 4 3 -198.169232177339552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1713 %
Double Excitation Contribution : 99.8287 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.027074 |
| 7 6 | 1 1 | 24 | | -0.027074 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922697 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.008277
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3293 %
Double Excitation Contribution : 3.6707 %
||T1||/||T2|| : 5.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.264139 |
| 3 2 | 1 1 | 7 | | -0.264139 |
| 6 7 | 1 1 | 31 | | 0.640968 |
| 7 6 | 1 1 | 24 | | -0.640968 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9534 %
Double Excitation Contribution : 5.0466 %
||T1||/||T2|| : 4.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.252346 |
| 3 2 | 1 1 | 7 | | 0.252346 |
| 6 7 | 1 1 | 31 | | 0.640509 |
| 7 6 | 1 1 | 24 | | 0.640509 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.084626 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054421 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044929
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= 1.096780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636107 17.309344
2 1.093386 29.752558
3 1.096779 29.844888
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 -198.169232477420508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1713 %
Double Excitation Contribution : 99.8287 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.027075 |
| 7 6 | 1 1 | 24 | | -0.027075 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922697 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.008277
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3293 %
Double Excitation Contribution : 3.6707 %
||T1||/||T2|| : 5.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.264139 |
| 3 2 | 1 1 | 7 | | -0.264139 |
| 6 7 | 1 1 | 31 | | 0.640968 |
| 7 6 | 1 1 | 24 | | -0.640968 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9534 %
Double Excitation Contribution : 5.0466 %
||T1||/||T2|| : 4.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.252346 |
| 3 2 | 1 1 | 7 | | 0.252346 |
| 6 7 | 1 1 | 31 | | 0.640509 |
| 7 6 | 1 1 | 24 | | 0.640509 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.084626 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054421 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044929
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= 1.093386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636223 17.312501
2 1.093383 29.752459
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.172629173769735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1713 %
Double Excitation Contribution : 99.8287 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.027083 |
| 7 6 | 1 1 | 24 | | -0.027083 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922672 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.008279
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3293 %
Double Excitation Contribution : 3.6707 %
||T1||/||T2|| : 5.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.264139 |
| 3 2 | 1 1 | 7 | | -0.264139 |
| 6 7 | 1 1 | 31 | | 0.640968 |
| 7 6 | 1 1 | 24 | | -0.640968 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038318
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.636223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650213 17.693196
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649827 17.682694
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649838 17.682985
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.616174172732343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1851 %
Double Excitation Contribution : 99.8149 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.028225 |
| 7 6 | 1 1 | 24 | | -0.028225 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.918805 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.285977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.008604
Printed all double excitations greater than 0.199815
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.093291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6051479240 16.4669126643
2 1.0619201286 28.8963166199
3 1.0921873255 29.7199289423
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.660864022982310
@@ 4 2 -198.204091818388633
@@ 4 3 -198.173824621538444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6041 %
Double Excitation Contribution (+/-): 0.1643 % / 99.2316 %
||T1||/||T2|| : 0.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.051119 |
| 7 6 | 1 1 | 24 | | -0.051119 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937730 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.208383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.015545
Printed all double excitations greater than 0.199395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.2380 % / 0.8056 %
||T1||/||T2|| : 9.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.337155 |
| 3 2 | 1 1 | 7 | | 0.337155 |
| 6 7 | 1 1 | 31 | | 0.616075 |
| 7 6 | 1 1 | 24 | | 0.616075 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023795 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9449 %
Double Excitation Contribution (+/-): 0.3031 % / 1.7520 %
||T1||/||T2|| : 6.9036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.288311 |
| 3 2 | 1 1 | 7 | | 0.288311 |
| 6 7 | 1 1 | 31 | | -0.636804 |
| 7 6 | 1 1 | 24 | | 0.636804 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.079734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
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= 1.092187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605190 16.468056
2 1.061918 28.896269
3 1.092186 29.719880
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.173826430985116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6042 %
Double Excitation Contribution (+/-): 0.1643 % / 99.2315 %
||T1||/||T2|| : 0.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.051123 |
| 7 6 | 1 1 | 24 | | -0.051123 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937729 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.208382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.015546
Printed all double excitations greater than 0.199395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.2380 % / 0.8056 %
||T1||/||T2|| : 9.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.337155 |
| 3 2 | 1 1 | 7 | | 0.337155 |
| 6 7 | 1 1 | 31 | | 0.616075 |
| 7 6 | 1 1 | 24 | | 0.616075 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023795 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9449 %
Double Excitation Contribution (+/-): 0.3031 % / 1.7520 %
||T1||/||T2|| : 6.9036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.288311 |
| 3 2 | 1 1 | 7 | | 0.288311 |
| 6 7 | 1 1 | 31 | | -0.636804 |
| 7 6 | 1 1 | 24 | | 0.636804 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.079734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
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= 1.061918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606337 16.499261
2 1.061902 28.895834
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.204109545715738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6086 %
Double Excitation Contribution (+/-): 0.1643 % / 99.2271 %
||T1||/||T2|| : 0.0783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.051330 |
| 7 6 | 1 1 | 24 | | -0.051330 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937400 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.209436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.015602
Printed all double excitations greater than 0.199390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9576 %
Double Excitation Contribution (+/-): 0.2376 % / 0.8048 %
||T1||/||T2|| : 9.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.337129 |
| 3 2 | 1 1 | 7 | | 0.337129 |
| 6 7 | 1 1 | 31 | | 0.616094 |
| 7 6 | 1 1 | 24 | | 0.616094 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023777 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020420
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621565 16.913641
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621108 16.901205
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621121 16.901576
Converged root to diff. -0.000014 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.644890449087825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6615 %
Double Excitation Contribution (+/-): 0.1638 % / 99.1746 %
||T1||/||T2|| : 0.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.053719 |
| 7 6 | 1 1 | 24 | | -0.053719 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.933436 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.221989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.016267
Printed all double excitations greater than 0.199337
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.038179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7067784958 19.2324211996
2 0.9507768305 25.8719536314
3 1.0325148299 28.0961577387
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.559233451232615
@@ 5 2 -198.315235116545978
@@ 5 3 -198.233497117106509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3636 %
Double Excitation Contribution : 4.6364 %
||T1||/||T2|| : 4.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.211119 |
| 3 7 | 1 1 | 63 | | 0.211119 |
| 5 1 | 1 2 | 15 | | 0.912391 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115873 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2694 %
Double Excitation Contribution : 5.7306 %
||T1||/||T2|| : 4.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.682480 |
| 3 7 | 1 1 | 63 | | -0.682480 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068720 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068720 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069462 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069462 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063870 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.063870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194185
Printed all double excitations greater than 0.047877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5054 %
Double Excitation Contribution : 12.4946 %
||T1||/||T2|| : 2.6464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.583166 |
| 3 7 | 1 1 | 63 | | 0.583166 |
| 5 1 | 1 2 | 15 | | -0.268126 |
| 5 1 | 2 2 | 16 | | -0.278423 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.074004 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.074004 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.078630 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.155978 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.071075 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.155978 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.071075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.187089
Printed all double excitations greater than 0.070695
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= 1.032515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706795 19.232857
2 0.950771 25.871802
3 1.032528 28.096513
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.233484072054864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3637 %
Double Excitation Contribution : 4.6363 %
||T1||/||T2|| : 4.5353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.211146 |
| 3 7 | 1 1 | 63 | | 0.211146 |
| 5 1 | 1 2 | 15 | | 0.912378 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115874 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2694 %
Double Excitation Contribution : 5.7306 %
||T1||/||T2|| : 4.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.682480 |
| 3 7 | 1 1 | 63 | | -0.682480 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068720 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068720 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069462 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069462 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063870 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.063870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194185
Printed all double excitations greater than 0.047877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5417 %
Double Excitation Contribution : 12.4583 %
||T1||/||T2|| : 2.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.583287 |
| 3 7 | 1 1 | 63 | | 0.583287 |
| 5 1 | 1 2 | 15 | | -0.268166 |
| 5 1 | 2 2 | 16 | | -0.278593 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.074003 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.074003 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.078539 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.155511 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.070967 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.155511 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.070967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.187127
Printed all double excitations greater than 0.070593
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= 0.950771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707041 19.239568
2 0.950769 25.871732
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.315243270042942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3768 %
Double Excitation Contribution : 4.6232 %
||T1||/||T2|| : 4.5420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.211628 |
| 3 7 | 1 1 | 63 | | 0.211628 |
| 5 1 | 1 2 | 15 | | 0.912216 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115685 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195322
Printed all double excitations greater than 0.043003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3701 %
Double Excitation Contribution : 5.6299 %
||T1||/||T2|| : 4.0942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.682856 |
| 3 7 | 1 1 | 63 | | -0.682856 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068534 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068534 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069249 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069249 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.061307 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.061307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194289
Printed all double excitations greater than 0.047455
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707714 19.257869
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707712 19.257825
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.558299863871042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4102 %
Double Excitation Contribution : 4.5898 %
||T1||/||T2|| : 4.5593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.212941 |
| 3 7 | 1 1 | 63 | | 0.212941 |
| 5 1 | 1 2 | 15 | | 0.911752 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115201 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042848
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.902933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4889590242 13.3052518716
2 0.7679827986 20.8978750005
3 0.7716209120 20.9968731009
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.777052922755132
@@ 5 2 -198.498029148355556
@@ 5 3 -198.494391034995687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2968 %
Double Excitation Contribution (+/-): 0.1433 % / 0.5599 %
||T1||/||T2|| : 11.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.964645 |
| 5 1 | 2 2 | 16 | | -0.232072 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004167 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009521 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011858 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007795 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004310 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004512 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008310 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004170 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013291 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006051 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005769 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005769 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016079 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008824 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006274 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007944 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007944 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012917 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007051 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004003 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004003 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010227 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007250 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007353 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004176 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008310 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010237 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006024 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003974 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005368 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007124 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008947 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003651 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004320 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003974 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005368 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004325 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007124 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008947 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003651 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004320 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005949 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003586 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005514 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003361 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005949 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007723 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003468 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004257 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003546 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003468 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004257 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003546 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008225 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003700 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005215 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004574 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004579 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003675 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003495 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009703 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012650 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003700 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005215 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004574 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004579 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003675 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003495 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009703 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012650 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009200 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003881 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004411 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003940 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010420 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006156 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003708 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003358 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007906 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005319 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006636 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007561 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004941 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003825 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003834 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003834 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009200 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003881 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004411 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003940 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010420 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006156 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003708 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003358 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007906 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005319 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006636 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007561 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004941 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003834 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003825 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8749 %
Double Excitation Contribution (+/-): 0.1728 % / 96.9523 %
||T1||/||T2|| : 0.1720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.116289 |
| 3 7 | 1 1 | 63 | | 0.116289 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.671211 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.671211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.033911
Printed all double excitations greater than 0.197104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7938 %
Double Excitation Contribution (+/-): 0.1695 % / 95.0367 %
||T1||/||T2|| : 0.2244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.146213 |
| 3 7 | 1 1 | 63 | | -0.146213 |
| 5 1 | 1 2 | 15 | | -0.050811 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.664335 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.664335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.043790
Printed all double excitations greater than 0.195147
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= 0.771621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489132 13.309955
2 0.770798 20.974476
3 0.774402 21.072551
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= 0.774402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489129 13.309889
2 0.770742 20.972946
3 0.774347 21.071067
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.491664477468021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.1431 % / 0.5584 %
||T1||/||T2|| : 11.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.964661 |
| 5 1 | 2 2 | 16 | | -0.232033 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004165 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009506 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011837 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007792 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004308 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004508 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008301 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004165 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013283 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006045 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005763 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005763 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016032 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008812 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006273 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007924 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007924 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012902 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007040 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003997 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003997 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010216 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007247 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007350 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004175 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008301 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010224 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006018 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003966 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005363 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007105 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008923 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003643 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004313 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003966 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005363 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004321 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007105 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008923 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003643 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004313 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005947 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003582 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005513 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003363 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005947 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007713 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003461 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004253 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003548 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003461 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004253 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003548 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008218 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003690 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005206 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004577 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004577 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003673 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003494 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009686 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012634 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003690 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005206 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004577 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004577 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003673 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003494 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009686 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012634 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009178 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003875 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004405 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003937 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010395 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006139 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003704 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003357 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007826 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005290 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006621 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007554 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004937 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003810 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003825 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003825 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009178 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003875 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004405 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003937 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010395 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006139 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003704 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003357 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007826 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005290 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006621 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007554 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004937 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003825 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003810 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9909 %
Double Excitation Contribution (+/-): 0.1728 % / 96.8363 %
||T1||/||T2|| : 0.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.118759 |
| 3 7 | 1 1 | 63 | | 0.118759 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.670754 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.670754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.034588
Printed all double excitations greater than 0.196986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0228 %
Double Excitation Contribution (+/-): 0.1699 % / 94.8073 %
||T1||/||T2|| : 0.2300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.150049 |
| 3 7 | 1 1 | 63 | | -0.150049 |
| 5 1 | 1 2 | 15 | | -0.050671 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.663474 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.663474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.044823
Printed all double excitations greater than 0.194912
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= 0.770742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489133 13.309975
2 0.770816 20.974960
Converged root to diff. -0.000074 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.495196331285968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.1431 % / 0.5584 %
||T1||/||T2|| : 11.8983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.964661 |
| 5 1 | 2 2 | 16 | | -0.232033 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004165 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009506 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011837 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007792 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004308 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004508 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008301 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004165 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013283 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006045 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005763 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005763 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016032 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008812 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006273 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007924 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007924 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012902 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007040 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003997 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003997 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010216 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007247 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007350 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004175 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008301 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010224 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006018 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003966 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005363 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007105 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008923 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003643 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004313 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003966 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005363 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004321 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007105 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008923 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003643 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004313 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005947 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003582 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005513 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003363 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005947 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007713 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003461 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004253 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003548 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003461 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004253 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003548 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008218 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003690 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005206 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004577 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004577 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003673 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003494 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009686 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012634 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003690 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005206 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004577 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004577 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003673 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003494 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009686 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012634 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009178 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003875 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004405 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003937 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010395 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006139 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003704 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003357 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007826 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005290 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006621 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007554 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004937 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003810 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003825 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003825 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009178 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003875 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004405 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003937 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010395 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006139 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003704 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003357 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007826 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005290 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006621 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007554 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004937 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003825 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003810 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9909 %
Double Excitation Contribution (+/-): 0.1728 % / 96.8363 %
||T1||/||T2|| : 0.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.118759 |
| 3 7 | 1 1 | 63 | | 0.118759 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.670754 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.670754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.034588
Printed all double excitations greater than 0.196986
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489480 13.319440
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489480 13.319433
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 -198.776531782964042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3023 %
Double Excitation Contribution (+/-): 0.1425 % / 0.5552 %
||T1||/||T2|| : 11.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.964694 |
| 5 1 | 2 2 | 16 | | -0.231943 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004162 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009474 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011797 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007787 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004302 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004500 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008285 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004155 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013263 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006033 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005750 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005750 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015928 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008786 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006267 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007888 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007888 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012866 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007018 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003984 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003984 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010192 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007243 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007344 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004174 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008285 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010196 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006008 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003948 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005353 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007067 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008880 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003630 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004299 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003948 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005353 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004313 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007067 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008880 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003630 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004299 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005944 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003572 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005510 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003364 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005944 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007686 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004381 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004624 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003449 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004246 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003552 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004381 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004624 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003449 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004246 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003552 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008211 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003672 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005191 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003575 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004581 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004574 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003669 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003492 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009650 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012604 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003672 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005191 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003575 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004581 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004574 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003669 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003492 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009650 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012604 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009118 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003857 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004395 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003932 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010330 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006107 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003689 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003356 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007718 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005232 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006590 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007538 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004928 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003765 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003804 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003804 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009118 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003857 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004395 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003932 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010330 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006107 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003689 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003356 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007718 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005232 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006590 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007538 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004928 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003804 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003765 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.003341
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.025140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5192999995 14.1308718065
2 0.8228250480 22.3902085177
3 0.9965614995 27.1178178517
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.746711947503059
@@ 6 2 -198.443186899034430
@@ 6 3 -198.269450447501271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4822 %
Double Excitation Contribution : 11.5178 %
||T1||/||T2|| : 2.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.920134 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084610 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.258792 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075433 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.078330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.188130
Printed all double excitations greater than 0.067876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7128 %
Double Excitation Contribution : 5.2872 %
||T1||/||T2|| : 4.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.963702 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097972 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.049198 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050565 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060325 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054876 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.046085 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0746 %
Double Excitation Contribution : 81.9254 %
||T1||/||T2|| : 0.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.343922 |
| 5 2 | 1 1 | 15 | | 0.210279 |
| 5 2 | 2 1 | 16 | | -0.115448 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.842544 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.190752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.085029
Printed all double excitations greater than 0.181025
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519360 14.132501
2 0.822793 22.389345
3 0.997249 27.136525
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.997249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519359 14.132466
2 0.822795 22.389383
3 0.997233 27.136081
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.268779288729149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5087 %
Double Excitation Contribution : 11.4913 %
||T1||/||T2|| : 2.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.920281 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084537 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.258381 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075409 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.078263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7222 %
Double Excitation Contribution : 5.2778 %
||T1||/||T2|| : 4.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.963751 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097861 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.049122 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050538 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060252 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054801 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.046015 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6102 %
Double Excitation Contribution : 81.3898 %
||T1||/||T2|| : 0.4782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.351547 |
| 5 2 | 1 1 | 15 | | 0.209307 |
| 5 2 | 2 1 | 16 | | -0.117198 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.839572 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.190790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.086279
Printed all double excitations greater than 0.180433
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= 0.822795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519721 14.142315
2 0.822632 22.384949
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= 0.822632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519721 14.142323
2 0.822631 22.384941
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 -198.443380475957298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6651 %
Double Excitation Contribution : 11.3349 %
||T1||/||T2|| : 2.7968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.921147 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084118 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.255958 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075285 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.077827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.188324
Printed all double excitations greater than 0.067335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7782 %
Double Excitation Contribution : 5.2218 %
||T1||/||T2|| : 4.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.964023 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097156 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.048614 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050359 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059852 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054388 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194708
Printed all double excitations greater than 0.045702
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520302 14.158148
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520301 14.158123
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.745710489402768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9043 %
Double Excitation Contribution : 11.0957 %
||T1||/||T2|| : 2.8306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.922464 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.083439 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.252203 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075078 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.077216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.188578
Printed all double excitations greater than 0.066620
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.012049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4833387755 13.1523171234
2 0.8022081558 21.8291943430
3 0.9271332132 25.2285780784
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.782673171508634
@@ 6 2 -198.463803791230532
@@ 6 3 -198.338878733789500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7809 %
Double Excitation Contribution (+/-): 0.2141 % / 2.0049 %
||T1||/||T2|| : 6.6381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.963913 |
| 5 2 | 2 1 | 16 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039449 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.099959 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.037044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2897 %
Double Excitation Contribution (+/-): 0.4807 % / 1.2296 %
||T1||/||T2|| : 7.5808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.977991 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048759 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.026449 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041480 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029380 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0647 %
Double Excitation Contribution (+/-): 2.7666 % / 79.1688 %
||T1||/||T2|| : 0.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.288808 |
| 5 2 | 1 1 | 15 | | 0.272429 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.833023 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.182362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.085005
Printed all double excitations greater than 0.181036
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= 0.927133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483460 13.155616
2 0.802118 21.826750
3 0.929555 25.294487
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= 0.929555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483461 13.155630
2 0.802126 21.826969
3 0.929494 25.292817
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.336517992064842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7960 %
Double Excitation Contribution (+/-): 0.2137 % / 1.9903 %
||T1||/||T2|| : 6.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.964015 |
| 5 2 | 2 1 | 16 | | -0.204095 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039336 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.099402 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3011 %
Double Excitation Contribution (+/-): 0.4779 % / 1.2211 %
||T1||/||T2|| : 7.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.978062 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048603 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041320 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029269 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4841 %
Double Excitation Contribution (+/-): 2.7532 % / 78.7627 %
||T1||/||T2|| : 0.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.297473 |
| 5 2 | 1 1 | 15 | | 0.270575 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.830561 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.182362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.085986
Printed all double excitations greater than 0.180572
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= 0.802126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483637 13.160444
2 0.802006 21.823681
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= 0.802006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483637 13.160442
2 0.802005 21.823671
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.464006765284381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8177 %
Double Excitation Contribution (+/-): 0.2132 % / 1.9692 %
||T1||/||T2|| : 6.6950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.964166 |
| 5 2 | 2 1 | 16 | | -0.203906 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039190 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.098596 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3170 %
Double Excitation Contribution (+/-): 0.4738 % / 1.2092 %
||T1||/||T2|| : 7.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.978145 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048382 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041104 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029120 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025946
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484062 13.172003
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484062 13.172009
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 -198.781949505139949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8654 %
Double Excitation Contribution (+/-): 0.2119 % / 1.9227 %
||T1||/||T2|| : 6.7711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.964495 |
| 5 2 | 2 1 | 16 | | -0.203495 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038835 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.096809 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029220
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.025140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5192999995 14.1308718065
2 0.8228250480 22.3902085177
3 0.9965614995 27.1178178517
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.746711947503059
@@ 7 2 -198.443186899034430
@@ 7 3 -198.269450447501271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4822 %
Double Excitation Contribution : 11.5178 %
||T1||/||T2|| : 2.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.920134 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084610 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075433 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.258792 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.078330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.188130
Printed all double excitations greater than 0.067876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7128 %
Double Excitation Contribution : 5.2872 %
||T1||/||T2|| : 4.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.963702 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097972 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.049198 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050565 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060325 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.046085 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054876 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0746 %
Double Excitation Contribution : 81.9254 %
||T1||/||T2|| : 0.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.343922 |
| 5 3 | 1 1 | 18 | | 0.210279 |
| 5 3 | 2 1 | 19 | | -0.115448 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.842544 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.190752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.085029
Printed all double excitations greater than 0.181025
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519360 14.132501
2 0.822793 22.389345
3 0.997249 27.136525
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.997249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519359 14.132466
2 0.822795 22.389383
3 0.997233 27.136081
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.268779288729149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5087 %
Double Excitation Contribution : 11.4913 %
||T1||/||T2|| : 2.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.920281 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084537 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075409 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.258381 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.078263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7222 %
Double Excitation Contribution : 5.2778 %
||T1||/||T2|| : 4.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.963751 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097861 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.049122 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050538 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060252 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.046015 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054801 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6102 %
Double Excitation Contribution : 81.3898 %
||T1||/||T2|| : 0.4782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.351547 |
| 5 3 | 1 1 | 18 | | 0.209307 |
| 5 3 | 2 1 | 19 | | -0.117198 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.839572 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.190790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.086279
Printed all double excitations greater than 0.180433
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= 0.822795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519721 14.142315
2 0.822632 22.384949
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= 0.822632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519721 14.142323
2 0.822631 22.384941
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 -198.443380475957298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6651 %
Double Excitation Contribution : 11.3349 %
||T1||/||T2|| : 2.7968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.921147 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084118 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075285 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.255958 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.077827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.188324
Printed all double excitations greater than 0.067335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7782 %
Double Excitation Contribution : 5.2218 %
||T1||/||T2|| : 4.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.964023 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097156 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.048614 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050359 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059852 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054388 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194708
Printed all double excitations greater than 0.045702
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520302 14.158148
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520301 14.158123
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.745710489402768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9043 %
Double Excitation Contribution : 11.0957 %
||T1||/||T2|| : 2.8306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.922464 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.083439 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075078 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.252203 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.077216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.188578
Printed all double excitations greater than 0.066620
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.012049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4833387755 13.1523171234
2 0.8022081558 21.8291943430
3 0.9271332132 25.2285780784
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.782673171508634
@@ 7 2 -198.463803791230532
@@ 7 3 -198.338878733789528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7809 %
Double Excitation Contribution (+/-): 0.2141 % / 2.0049 %
||T1||/||T2|| : 6.6381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.963913 |
| 5 3 | 2 1 | 19 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039449 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.099959 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.037044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2897 %
Double Excitation Contribution (+/-): 0.4807 % / 1.2296 %
||T1||/||T2|| : 7.5808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.977991 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048759 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.026449 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041480 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029380 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0647 %
Double Excitation Contribution (+/-): 2.7666 % / 79.1688 %
||T1||/||T2|| : 0.4695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.288808 |
| 5 3 | 1 1 | 18 | | 0.272429 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.833023 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.182362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.085005
Printed all double excitations greater than 0.181036
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= 0.927133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483460 13.155616
2 0.802118 21.826750
3 0.929555 25.294487
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= 0.929555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483461 13.155630
2 0.802126 21.826969
3 0.929494 25.292817
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.336517992064870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7960 %
Double Excitation Contribution (+/-): 0.2137 % / 1.9903 %
||T1||/||T2|| : 6.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.964015 |
| 5 3 | 2 1 | 19 | | -0.204095 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039336 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.099402 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3011 %
Double Excitation Contribution (+/-): 0.4779 % / 1.2211 %
||T1||/||T2|| : 7.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.978062 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048603 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041320 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029269 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4841 %
Double Excitation Contribution (+/-): 2.7532 % / 78.7627 %
||T1||/||T2|| : 0.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.297473 |
| 5 3 | 1 1 | 18 | | 0.270575 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.830561 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.182362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.085986
Printed all double excitations greater than 0.180572
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= 0.802126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483637 13.160444
2 0.802006 21.823681
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= 0.802006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483637 13.160442
2 0.802005 21.823671
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.464006765284410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8177 %
Double Excitation Contribution (+/-): 0.2132 % / 1.9692 %
||T1||/||T2|| : 6.6950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.964166 |
| 5 3 | 2 1 | 19 | | -0.203906 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039190 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.098596 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3170 %
Double Excitation Contribution (+/-): 0.4738 % / 1.2092 %
||T1||/||T2|| : 7.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.978145 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048382 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041104 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029120 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025946
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484062 13.172003
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484062 13.172009
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 -198.781949505139949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8654 %
Double Excitation Contribution (+/-): 0.2119 % / 1.9227 %
||T1||/||T2|| : 6.7711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.964495 |
| 5 3 | 2 1 | 19 | | -0.203495 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038835 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.096809 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029220
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.955107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7623922027 20.7457471477
2 0.9507717633 25.8718157484
3 0.9526456541 25.9228069105
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.503619744250500
@@ 8 2 -198.315240183650303
@@ 8 3 -198.313366292867045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5847 %
Double Excitation Contribution : 99.4153 %
||T1||/||T2|| : 0.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.051672 |
| 3 6 | 1 1 | 24 | | -0.051672 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679688 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.015293
Printed all double excitations greater than 0.199414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3651 %
Double Excitation Contribution : 5.6349 %
||T1||/||T2|| : 4.0923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.682840 |
| 3 6 | 1 1 | 24 | | 0.682840 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068540 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068540 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061411 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194283
Printed all double excitations greater than 0.047476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1622 %
Double Excitation Contribution : 4.8378 %
||T1||/||T2|| : 4.4351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.685077 |
| 3 6 | 1 1 | 24 | | 0.685077 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.069096 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.069096 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049347 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.049347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043990
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= 0.952646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762448 20.747260
2 0.950770 25.871768
3 0.952642 25.922715
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.313369666278930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5851 %
Double Excitation Contribution : 99.4149 %
||T1||/||T2|| : 0.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.051692 |
| 3 6 | 1 1 | 24 | | -0.051692 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679686 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.015298
Printed all double excitations greater than 0.199414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3660 %
Double Excitation Contribution : 5.6340 %
||T1||/||T2|| : 4.0926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.682843 |
| 3 6 | 1 1 | 24 | | 0.682843 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068535 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068535 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061402 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194284
Printed all double excitations greater than 0.047472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1619 %
Double Excitation Contribution : 4.8381 %
||T1||/||T2|| : 4.4350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.685076 |
| 3 6 | 1 1 | 24 | | 0.685076 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.069096 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.069096 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049362 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.049362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043991
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= 0.950770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762490 20.748411
2 0.950768 25.871720
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.315243713457477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5851 %
Double Excitation Contribution : 99.4149 %
||T1||/||T2|| : 0.0767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.051692 |
| 3 6 | 1 1 | 24 | | -0.051692 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679686 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.015298
Printed all double excitations greater than 0.199414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3660 %
Double Excitation Contribution : 5.6340 %
||T1||/||T2|| : 4.0926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.682843 |
| 3 6 | 1 1 | 24 | | 0.682843 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068535 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068535 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061402 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194284
Printed all double excitations greater than 0.047472
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766597 20.860172
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766511 20.857818
Converged root to diff. 0.000087 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.499501200263154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6163 %
Double Excitation Contribution : 99.3837 %
||T1||/||T2|| : 0.0787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.053159 |
| 3 6 | 1 1 | 24 | | -0.053159 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679500 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.015701
Printed all double excitations greater than 0.199383
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.950801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7669227748 20.8690302838
2 0.9288368226 25.2749356483
3 0.9480501781 25.7977576475
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.499089172224103
@@ 8 2 -198.337175124393752
@@ 8 3 -198.317961768864336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8325 %
Double Excitation Contribution (+/-): 0.1728 % / 96.9947 %
||T1||/||T2|| : 0.1707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.115371 |
| 3 6 | 1 1 | 24 | | 0.115371 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671376 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.033660
Printed all double excitations greater than 0.197147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4237 %
Double Excitation Contribution (+/-): 0.4012 % / 1.1751 %
||T1||/||T2|| : 7.9019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692967 |
| 3 6 | 1 1 | 24 | | 0.692967 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034430 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034430 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028676 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.027967 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028676 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.027967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6980 %
Double Excitation Contribution (+/-): 0.5070 % / 2.7950 %
||T1||/||T2|| : 5.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.690217 |
| 3 6 | 1 1 | 24 | | -0.690217 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.084340 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.084340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196670
Printed all double excitations greater than 0.036343
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= 0.948050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766984 20.870690
2 0.928830 25.274761
3 0.948044 25.797600
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.317967565985498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8351 %
Double Excitation Contribution (+/-): 0.1728 % / 96.9922 %
||T1||/||T2|| : 0.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.115428 |
| 3 6 | 1 1 | 24 | | 0.115428 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671367 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.033675
Printed all double excitations greater than 0.197145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4236 %
Double Excitation Contribution (+/-): 0.4012 % / 1.1752 %
||T1||/||T2|| : 7.9016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692967 |
| 3 6 | 1 1 | 24 | | 0.692967 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034430 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034430 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028676 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.027979 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028676 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.027979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6980 %
Double Excitation Contribution (+/-): 0.5070 % / 2.7950 %
||T1||/||T2|| : 5.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.690217 |
| 3 6 | 1 1 | 24 | | -0.690217 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.084340 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.084340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196670
Printed all double excitations greater than 0.036343
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= 0.928830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767412 20.882333
2 0.928823 25.274569
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.337188584968715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8514 %
Double Excitation Contribution (+/-): 0.1728 % / 96.9758 %
||T1||/||T2|| : 0.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.115784 |
| 3 6 | 1 1 | 24 | | 0.115784 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671305 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.033772
Printed all double excitations greater than 0.197128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4243 %
Double Excitation Contribution (+/-): 0.4007 % / 1.1750 %
||T1||/||T2|| : 7.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692973 |
| 3 6 | 1 1 | 24 | | 0.692973 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034411 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034411 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028654 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.028046 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028654 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.028046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025105
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.770886 20.976873
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.770886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.770816 20.974964
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.495196183680804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9947 %
Double Excitation Contribution (+/-): 0.1728 % / 96.8326 %
||T1||/||T2|| : 0.1757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.118839 |
| 3 6 | 1 1 | 24 | | 0.118839 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.670739 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.670739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.034610
Printed all double excitations greater than 0.196983
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7428752609
Total MP2 energy: -199.2466000867
Total CC2 energy: -199.2511799242
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0877595 | 29.59944 | 238735.609 | 95.14 |
| ^1Ag | 2 | 1.0949450 | 29.79497 | 240312.659 | 96.93 |
| ^1Ag | 3 | 1.1396503 | 31.01146 | 250124.321 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9898852 | 26.93615 | 217254.677 | 99.20 |
| ^3Ag | 2 | 1.0328042 | 28.10403 | 226674.321 | 99.01 |
| ^3Ag | 3 | 1.0620554 | 28.90000 | 233094.208 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3144169 | 8.55572 | 69006.543 | 96.93 |
| ^1B3u | 2 | 0.9087245 | 24.72765 | 199441.973 | 95.59 |
| ^1B3u | 3 | 1.0507770 | 28.59310 | 230618.896 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2580651 | 7.02231 | 56638.752 | 99.06 |
| ^3B3u | 2 | 0.8868068 | 24.13124 | 194631.600 | 98.58 |
| ^3B3u | 3 | 1.0228663 | 27.83361 | 224493.201 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3144169 | 8.55572 | 69006.543 | 96.93 |
| ^1B2u | 2 | 0.9087245 | 24.72765 | 199441.973 | 95.59 |
| ^1B2u | 3 | 1.0507770 | 28.59310 | 230618.896 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2580651 | 7.02231 | 56638.752 | 99.06 |
| ^3B2u | 2 | 0.8868068 | 24.13124 | 194631.600 | 98.58 |
| ^3B2u | 3 | 1.0228663 | 27.83361 | 224493.201 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0912096 | 29.69332 | 239492.832 | 96.94 |
| ^1B1g | 2 | 1.0949448 | 29.79496 | 240312.609 | 96.60 |
| ^1B1g | 3 | 1.1747595 | 31.96683 | 257829.911 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0620553 | 28.90000 | 233094.200 | 99.10 |
| ^3B1g | 2 | 1.0921864 | 29.71991 | 239707.215 | 98.83 |
| ^3B1g | 3 | 1.1659389 | 31.72681 | 255894.010 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7156039 | 19.47257 | 157056.892 | 97.02 |
| ^1B1u | 2 | 0.9468803 | 25.76592 | 207816.200 | 96.35 |
| ^1B1u | 3 | 1.0260757 | 27.92094 | 225197.575 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4987744 | 13.57234 | 109468.322 | 99.47 |
| ^3B1u | 2 | 0.8873603 | 24.14630 | 194753.082 | 98.97 |
| ^3B1u | 3 | 0.9232970 | 25.12419 | 202640.273 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5390173 | 14.66741 | 118300.630 | 95.67 |
| ^1B2g | 2 | 0.8163096 | 22.21292 | 179159.256 | 96.01 |
| ^1B2g | 3 | 1.0246536 | 27.88224 | 224885.464 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4930074 | 13.41541 | 108202.622 | 98.85 |
| ^3B2g | 2 | 0.7965254 | 21.67456 | 174817.119 | 98.62 |
| ^3B2g | 3 | 1.0154757 | 27.63250 | 222871.146 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5390173 | 14.66741 | 118300.630 | 95.67 |
| ^1B3g | 2 | 0.8163096 | 22.21292 | 179159.256 | 96.01 |
| ^1B3g | 3 | 1.0246536 | 27.88224 | 224885.464 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4930074 | 13.41541 | 108202.622 | 98.85 |
| ^3B3g | 2 | 0.7965254 | 21.67456 | 174817.119 | 98.62 |
| ^3B3g | 3 | 1.0154757 | 27.63250 | 222871.146 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9464618 | 25.75454 | 207724.363 | 96.50 |
| ^1Au | 2 | 0.9468807 | 25.76593 | 207816.292 | 96.35 |
| ^1Au | 3 | 1.3214068 | 35.95731 | 290015.275 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9232981 | 25.12422 | 202640.519 | 98.76 |
| ^3Au | 2 | 0.9471911 | 25.77438 | 207884.426 | 98.62 |
| ^3Au | 3 | 1.3080298 | 35.59330 | 287079.347 | 97.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1634204423
2 ^1Ag -198.1562348753
3 ^1Ag -198.1115296526
1 ^3Ag -198.2612947725
2 ^3Ag -198.2183757146
3 ^3Ag -198.1891245565
1 ^1B3u -198.9367629773
2 ^1B3u -198.3424554245
3 ^1B3u -198.2004029080
1 ^3B3u -198.9931147794
2 ^3B3u -198.3643730965
3 ^3B3u -198.2283136307
1 ^1B2u -198.9367629773
2 ^1B2u -198.3424554245
3 ^1B2u -198.2004029080
1 ^3B2u -198.9931147794
2 ^3B2u -198.3643730965
3 ^3B2u -198.2283136307
1 ^1B1g -198.1599702822
2 ^1B1g -198.1562351013
3 ^1B1g -198.0764203997
1 ^3B1g -198.1891245943
2 ^3B1g -198.1589934783
3 ^3B1g -198.0852410155
1 ^1B1u -198.5355760646
2 ^1B1u -198.3042996369
3 ^1B1u -198.2251042668
1 ^3B1u -198.7524055466
2 ^3B1u -198.3638195831
3 ^3B1u -198.3278828984
1 ^1B2g -198.7121625903
2 ^1B2g -198.4348702817
3 ^1B2g -198.2265263471
1 ^3B2g -198.7581724980
2 ^3B2g -198.4546545143
3 ^3B2g -198.2357042570
1 ^1B3g -198.7121625903
2 ^1B3g -198.4348702817
3 ^1B3g -198.2265263471
1 ^3B3g -198.7581724980
2 ^3B3g -198.4546545143
3 ^3B3g -198.2357042570
1 ^1Au -198.3047180768
2 ^1Au -198.3042992183
3 ^1Au -197.9297730896
1 ^3Au -198.3278817775
2 ^3Au -198.3039887763
3 ^3Au -197.9431501650
Total SCF energy: -198.7428752609
Total RSTAR energy: -199.2511799242
Total CCSD energy: -199.2516356633
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8066839 | 21.95099 | 177046.656 | 0.82 |
| ^1Ag | 2 | 0.8164697 | 22.21727 | 179194.384 | 3.53 |
| ^1Ag | 3 | 1.0664547 | 29.01971 | 234059.739 | 89.30 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9830492 | 26.75013 | 215754.369 | 98.92 |
| ^3Ag | 2 | 1.0255107 | 27.90556 | 225073.573 | 98.82 |
| ^3Ag | 3 | 1.0612168 | 28.87718 | 232910.156 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3125822 | 8.50580 | 68603.872 | 96.07 |
| ^1B3u | 2 | 0.9142307 | 24.87748 | 200650.440 | 95.17 |
| ^1B3u | 3 | 1.0590129 | 28.81721 | 232426.472 | 93.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2550571 | 6.94046 | 55978.567 | 98.92 |
| ^3B3u | 2 | 0.8898397 | 24.21377 | 195297.237 | 98.59 |
| ^3B3u | 3 | 1.0306486 | 28.04537 | 226201.211 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3125822 | 8.50580 | 68603.872 | 96.07 |
| ^1B2u | 2 | 0.9142307 | 24.87748 | 200650.440 | 95.17 |
| ^1B2u | 3 | 1.0590129 | 28.81721 | 232426.472 | 93.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2550571 | 6.94046 | 55978.567 | 98.92 |
| ^3B2u | 2 | 0.8898397 | 24.21377 | 195297.237 | 98.59 |
| ^3B2u | 3 | 1.0306486 | 28.04537 | 226201.211 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8066840 | 21.95099 | 177046.674 | 0.44 |
| ^1B1g | 2 | 1.0927367 | 29.73488 | 239827.988 | 96.94 |
| ^1B1g | 3 | 1.0972304 | 29.85716 | 240814.225 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7842806 | 21.34136 | 172129.702 | 1.61 |
| ^3B1g | 2 | 1.0612141 | 28.87710 | 232909.566 | 99.14 |
| ^3B1g | 3 | 1.0932911 | 29.74996 | 239949.659 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7129464 | 19.40026 | 156473.658 | 96.07 |
| ^1B1u | 2 | 0.9512364 | 25.88446 | 208772.258 | 96.16 |
| ^1B1u | 3 | 1.0381787 | 28.25028 | 227853.889 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4885203 | 13.29331 | 107217.818 | 99.37 |
| ^3B1u | 2 | 0.8833468 | 24.03709 | 193872.202 | 95.10 |
| ^3B1u | 3 | 0.9029326 | 24.57005 | 198170.802 | 56.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5269575 | 14.33924 | 115653.794 | 92.29 |
| ^1B2g | 2 | 0.8224708 | 22.38057 | 180511.481 | 95.86 |
| ^1B2g | 3 | 1.0251402 | 27.89548 | 224992.259 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4872871 | 13.25976 | 106947.156 | 98.46 |
| ^3B2g | 2 | 0.8014237 | 21.80785 | 175892.161 | 98.71 |
| ^3B2g | 3 | 1.0120495 | 27.53927 | 222119.182 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5269575 | 14.33924 | 115653.794 | 92.29 |
| ^1B3g | 2 | 0.8224708 | 22.38057 | 180511.481 | 95.86 |
| ^1B3g | 3 | 1.0251402 | 27.89548 | 224992.259 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4872871 | 13.25976 | 106947.156 | 98.46 |
| ^3B3g | 2 | 0.8014237 | 21.80785 | 175892.161 | 98.71 |
| ^3B3g | 3 | 1.0120495 | 27.53927 | 222119.182 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9022744 | 24.55214 | 198026.349 | 8.04 |
| ^1Au | 2 | 0.9512354 | 25.88443 | 208772.033 | 96.16 |
| ^1Au | 3 | 0.9551070 | 25.98978 | 209621.754 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9029324 | 24.57004 | 198170.744 | 56.01 |
| ^3Au | 2 | 0.9341997 | 25.42087 | 205033.129 | 92.72 |
| ^3Au | 3 | 0.9508011 | 25.87261 | 208676.719 | 98.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4449517375
2 ^1Ag -198.4351659686
3 ^1Ag -198.1851810122
1 ^3Ag -198.2685864145
2 ^3Ag -198.2261250007
3 ^3Ag -198.1904188978
1 ^1B3u -198.9390534219
2 ^1B3u -198.3374049794
3 ^1B3u -198.1926227257
1 ^3B3u -198.9965785444
2 ^3B3u -198.3617959715
3 ^3B3u -198.2209871023
1 ^1B2u -198.9390534219
2 ^1B2u -198.3374049794
3 ^1B2u -198.1926227257
1 ^3B2u -198.9965785444
2 ^3B2u -198.3617959715
3 ^3B2u -198.2209871023
1 ^1B1g -198.4449516546
2 ^1B1g -198.1588989366
3 ^1B1g -198.1544053086
1 ^3B1g -198.4673550278
2 ^3B1g -198.1904215874
3 ^3B1g -198.1583445620
1 ^1B1u -198.5386892137
2 ^1B1u -198.3003992561
3 ^1B1u -198.2134569445
1 ^3B1u -198.7631153347
2 ^3B1u -198.3682889079
3 ^3B1u -198.3487030455
1 ^1B2g -198.7246781997
2 ^1B2g -198.4291648315
3 ^1B2g -198.2264954916
1 ^3B2g -198.7643485608
2 ^3B2g -198.4502120006
3 ^3B2g -198.2395861934
1 ^1B3g -198.7246781997
2 ^1B3g -198.4291648315
3 ^1B3g -198.2264954916
1 ^3B3g -198.7643485608
2 ^3B3g -198.4502120006
3 ^3B3g -198.2395861934
1 ^1Au -198.3493612216
2 ^1Au -198.3004002808
3 ^1Au -198.2965286681
1 ^3Au -198.3487033073
2 ^3Au -198.3174359832
3 ^3Au -198.3008345650
Total SCF energy: -198.7428752609
Total RSTAR energy: -199.2516356633
Total CC3 energy: -199.2660119470
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6498382 | 17.68300 | 142622.991 | 0.35 |
| ^1Ag | 2 | 0.6682224 | 18.18326 | 146657.873 | 1.57 |
| ^1Ag | 3 | 1.0390346 | 28.27357 | 228041.738 | 79.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9823593 | 26.73136 | 215602.947 | 98.58 |
| ^3Ag | 2 | 1.0239692 | 27.86362 | 224735.253 | 98.58 |
| ^3Ag | 3 | 1.0619042 | 28.89588 | 233061.027 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3115026 | 8.47642 | 68366.924 | 95.30 |
| ^1B3u | 2 | 0.9121950 | 24.82209 | 200203.649 | 93.56 |
| ^1B3u | 3 | 1.0550633 | 28.70973 | 231559.626 | 90.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2548528 | 6.93490 | 55933.722 | 98.74 |
| ^3B3u | 2 | 0.8883173 | 24.17234 | 194963.117 | 98.11 |
| ^3B3u | 3 | 1.0271874 | 27.95119 | 225441.569 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3115026 | 8.47642 | 68366.924 | 95.30 |
| ^1B2u | 2 | 0.9121950 | 24.82209 | 200203.649 | 93.56 |
| ^1B2u | 3 | 1.0550633 | 28.70973 | 231559.626 | 90.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2548528 | 6.93490 | 55933.722 | 98.74 |
| ^3B2u | 2 | 0.8883173 | 24.17234 | 194963.117 | 98.11 |
| ^3B2u | 3 | 1.0271874 | 27.95119 | 225441.569 | 96.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6498378 | 17.68299 | 142622.905 | 0.19 |
| ^1B1g | 2 | 1.0933828 | 29.75246 | 239969.779 | 96.33 |
| ^1B1g | 3 | 1.0967795 | 29.84489 | 240715.268 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6211215 | 16.90158 | 136320.411 | 0.66 |
| ^3B1g | 2 | 1.0619024 | 28.89583 | 233060.636 | 98.96 |
| ^3B1g | 3 | 1.0921855 | 29.71988 | 239707.011 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7077121 | 19.25783 | 155324.847 | 95.41 |
| ^1B1u | 2 | 0.9507687 | 25.87173 | 208669.603 | 94.37 |
| ^1B1u | 3 | 1.0325279 | 28.09651 | 226613.673 | 87.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4894802 | 13.31943 | 107428.478 | 99.30 |
| ^3B1u | 2 | 0.7708156 | 20.97496 | 169174.472 | 2.99 |
| ^3B1u | 3 | 0.7743475 | 21.07107 | 169949.624 | 5.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5203015 | 14.15812 | 114192.970 | 88.90 |
| ^1B2g | 2 | 0.8226315 | 22.38494 | 180546.737 | 94.78 |
| ^1B2g | 3 | 0.9972327 | 27.13608 | 218867.268 | 18.61 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4840624 | 13.17201 | 106239.425 | 97.87 |
| ^3B2g | 2 | 0.8020052 | 21.82367 | 176019.790 | 98.32 |
| ^3B2g | 3 | 0.9294940 | 25.29282 | 204000.341 | 18.48 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5203015 | 14.15812 | 114192.970 | 88.90 |
| ^1B3g | 2 | 0.8226315 | 22.38494 | 180546.737 | 94.78 |
| ^1B3g | 3 | 0.9972327 | 27.13608 | 218867.268 | 18.61 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4840624 | 13.17201 | 106239.425 | 97.87 |
| ^3B3g | 2 | 0.8020052 | 21.82367 | 176019.790 | 98.32 |
| ^3B3g | 3 | 0.9294940 | 25.29282 | 204000.341 | 18.48 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7665107 | 20.85782 | 168229.662 | 0.62 |
| ^1Au | 2 | 0.9507682 | 25.87172 | 208669.506 | 94.37 |
| ^1Au | 3 | 0.9526423 | 25.92272 | 209080.811 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7708158 | 20.97496 | 169174.504 | 2.99 |
| ^3Au | 2 | 0.9288234 | 25.27457 | 203853.163 | 98.42 |
| ^3Au | 3 | 0.9480444 | 25.79760 | 208071.689 | 96.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6161737775
2 ^1Ag -198.5977895046
3 ^1Ag -198.2269773252
1 ^3Ag -198.2836526314
2 ^3Ag -198.2420427821
3 ^3Ag -198.2041077636
1 ^1B3u -198.9545093172
2 ^1B3u -198.3538169938
3 ^1B3u -198.2109486520
1 ^3B3u -199.0111591566
2 ^3B3u -198.3776946167
3 ^3B3u -198.2388245710
1 ^1B2u -198.9545093172
2 ^1B2u -198.3538169938
3 ^1B2u -198.2109486520
1 ^3B2u -199.0111591566
2 ^3B2u -198.3776946167
3 ^3B2u -198.2388245710
1 ^1B1g -198.6161741727
2 ^1B1g -198.1726291738
3 ^1B1g -198.1692324774
1 ^3B1g -198.6448904491
2 ^3B1g -198.2041095457
3 ^3B1g -198.1738264310
1 ^1B1u -198.5582998639
2 ^1B1u -198.3152432700
3 ^1B1u -198.2334840721
1 ^3B1u -198.7765317830
2 ^3B1u -198.4951963313
3 ^3B1u -198.4916644775
1 ^1B2g -198.7457104894
2 ^1B2g -198.4433804760
3 ^1B2g -198.2687792887
1 ^3B2g -198.7819495051
2 ^3B2g -198.4640067653
3 ^3B2g -198.3365179921
1 ^1B3g -198.7457104894
2 ^1B3g -198.4433804760
3 ^1B3g -198.2687792887
1 ^3B3g -198.7819495051
2 ^3B3g -198.4640067653
3 ^3B3g -198.3365179921
1 ^1Au -198.4995012003
2 ^1Au -198.3152437135
3 ^1Au -198.3133696663
1 ^3Au -198.4951961837
2 ^3Au -198.3371885850
3 ^3Au -198.3179675660
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9118.648 2599.290
Date and time (Linux) : Wed Oct 9 12:31:23 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 31 minutes 59 seconds
Total wall time used in DALTON: 43 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 12:31:23 2019
Host name : nazare089.cluster
Reference in New Issue Copy Permalink