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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 11:46:28 2019
Host name : nazare078.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 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.10000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.874629 0.000000 1.000000 0.000000
IC 12.874629 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39253.87 MHz ( 1.309368 cm-1)
@ Nuclear repulsion energy : 36.818181818182 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.08 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.391465 -1.938391 -0.768459
Huckel EHT eigenvalues for symmetry : 2
-0.840192
Huckel EHT eigenvalues for symmetry : 3
-0.840192
Huckel EHT eigenvalues for symmetry : 5
-26.392756 -1.391026 -0.488304
Huckel EHT eigenvalues for symmetry : 6
-0.619808
Huckel EHT eigenvalues for symmetry : 7
-0.619808
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:46:28 2019
Host name : nazare078.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 -198.467637757 2.83D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997466
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.704888960 6.38D-01 -2.37D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994049
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.718238063 1.45D-01 -1.33D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998222
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.719396404 4.40D-02 -1.16D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996708
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.719484587 6.60D-03 -8.82D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997097
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.719486751 7.81D-04 -2.16D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997047
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.719486790 8.56D-05 -3.82D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997050
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.719486790 7.54D-06 -5.26D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997050
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.719486790 5.69D-07 -4.04D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.719486790156 5.69D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.40180074 -1.95020659 -0.85235479 0.68538664 0.89128841
1.98405821 2.78918185 3.26041301 4.11238013 6.63908049
6.82048930 8.70341873 9.04657149 10.45331618 13.58664857
22.23691693
2 B3u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991
7.23659751 8.80534203 8.96762988
3 B2u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991
7.23659751 8.80534203 8.96762988
4 B1g 1.98405821 6.82048930 8.70341873
5 B1u -26.40130222 -1.41365076 0.35259743 0.81351774 1.30522226
2.42815212 3.13807741 3.52360353 6.27244691 7.83009678
8.71013839 8.94418168 10.05773803 13.35883500 14.75468201
22.29702219
6 B2g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720
8.61713889 9.07319228 9.92614153
7 B3g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720
8.61713889 9.07319228 9.92614153
8 Au 2.42815212 7.83009678 8.94418168
E(LUMO) : 0.35259743 au (symmetry 5)
- E(HOMO) : -0.59763827 au (symmetry 7)
------------------------------------------
gap : 0.95023570 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.141 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.719486790156
@ Nuclear repulsion: 36.818181818182
@ Electronic energy: -235.537668608338
@ Final gradient norm: 0.000000569079
Date and time (Linux) : Wed Oct 9 11:46:28 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7038 -0.0027 0.0010 0.0340 -0.0258 0.0000 0.0855
2 F :s -0.0112 0.6427 0.2153 -0.2060 -0.0820 0.0000 0.3365
3 F :s 0.0039 -0.0015 -0.0101 -0.5225 -0.0779 -0.0000 -0.3754
4 F :s 0.0011 -0.0735 0.1496 2.0341 0.0614 -0.0000 0.7266
5 F :pz -0.0031 -0.1762 0.6448 -0.1093 0.0465 -0.0000 -0.1928
6 F :pz 0.0017 0.0006 0.0111 -0.0932 0.9381 -0.0000 0.9639
7 F :pz 0.0009 0.0414 -0.0471 0.1274 -1.0872 -0.0000 -0.5192
8 F :dxx 0.0008 -0.0017 0.0019 -0.0510 0.0004 0.0046 -0.0472
9 F :dyy 0.0008 -0.0017 0.0019 -0.0510 0.0004 -0.0046 -0.0472
10 F :dzz 0.0008 0.0045 -0.0068 -0.0523 -0.0107 -0.0000 -0.0201
11 F :dxx 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 -0.3344 -0.5090
12 F :dyy 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 0.3344 -0.5090
13 F :dzz 0.0015 0.0131 -0.0270 -0.3792 -0.0795 -0.0000 0.1516
14 F :fxxz 0.0001 0.0007 -0.0020 0.0063 -0.0625 0.0095 -0.0683
15 F :fyyz 0.0001 0.0007 -0.0020 0.0063 -0.0625 -0.0095 -0.0683
16 F :fzzz 0.0000 -0.0027 0.0022 0.0066 -0.0632 0.0000 -0.0598
Orbital 8 9 10 11 12 13
1 F :s -0.6769 -0.0524 0.2269 -0.0000 -0.0000 -0.1308
2 F :s -3.0889 -0.2986 0.5707 -0.0000 -0.0000 -0.4024
3 F :s 0.9284 0.0489 -0.2495 0.0000 0.0000 0.1363
4 F :s -0.4997 0.1382 -0.2445 -0.0000 0.0000 0.0977
5 F :pz -0.2477 2.5560 0.3428 0.0000 0.0000 -0.2981
6 F :pz 0.6016 -3.9409 0.6904 -0.0000 -0.0000 3.3069
7 F :pz -0.0382 -0.1830 -0.2208 0.0000 0.0000 -0.4321
8 F :dxx 0.1342 0.0033 -0.1152 -0.0149 -0.4065 0.1570
9 F :dyy 0.1342 0.0033 -0.1152 0.0149 0.4065 0.1570
10 F :dzz 0.1349 -0.0051 0.1179 -0.0000 0.0000 -0.1886
11 F :dxx 0.7118 0.0449 0.0377 -0.0271 0.1877 -0.0507
12 F :dyy 0.7118 0.0449 0.0377 0.0271 -0.1877 -0.0507
13 F :dzz 0.7873 0.0550 -0.1364 0.0000 0.0000 0.1379
14 F :fxxz -0.0525 0.2540 0.0390 -0.3404 0.0228 -0.5823
15 F :fyyz -0.0525 0.2540 0.0390 0.3404 -0.0228 -0.5823
16 F :fzzz -0.0285 0.3121 -0.2907 0.0000 -0.0000 -0.4641
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6675 -0.2127 0.2425 -2.4307 0.1321 -0.0000 0.0380
2 F :px 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308
3 F :px -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831
4 F :dxz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812
5 F :dxz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631
6 F :fxxx -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154
7 F :fxyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154
8 F :fxzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901
Orbital 8
1 F :px 0.0774
2 F :px 0.9325
3 F :px -0.1517
4 F :dxz 0.7692
5 F :dxz -0.3333
6 F :fxxx -0.1897
7 F :fxyy -0.1897
8 F :fxzz -0.1183
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6675 -0.2127 0.2425 -2.4307 0.1321 0.0000 0.0380
2 F :py 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308
3 F :py -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831
4 F :dyz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812
5 F :dyz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631
6 F :fxxy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154
7 F :fyyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154
8 F :fyzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901
Orbital 8
1 F :py 0.0774
2 F :py 0.9325
3 F :py -0.1517
4 F :dyz 0.7692
5 F :dyz -0.3333
6 F :fxxy -0.1897
7 F :fyyy -0.1897
8 F :fyzz -0.1183
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0092 0.0298 0.8130
2 F :dxy 0.6689 0.0542 -0.3754
3 F :fxyz -0.0189 0.6808 -0.0456
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7033 0.0021 0.0090 0.0585 -0.1440 -0.0000 -0.2458
2 F :s -0.0131 0.7173 -0.3145 0.1367 -0.7548 -0.0000 -0.9711
3 F :s 0.0047 0.0025 -0.0060 -0.2065 -0.7774 0.0000 0.1212
4 F :s -0.0011 0.0475 -0.9550 -0.1527 7.2676 -0.0000 2.8272
5 F :pz -0.0039 0.1638 0.6475 -0.5386 0.1298 0.0000 -0.9618
6 F :pz 0.0045 -0.0202 -0.0681 -0.3889 0.2485 -0.0000 0.6437
7 F :pz 0.0024 -0.0338 0.8646 1.3508 -2.7656 0.0000 -1.3110
8 F :dxx 0.0010 0.0015 -0.0059 -0.0269 -0.0517 0.0009 0.0367
9 F :dyy 0.0010 0.0015 -0.0059 -0.0269 -0.0517 -0.0009 0.0367
10 F :dzz 0.0010 -0.0019 0.0060 -0.0144 -0.0712 0.0000 0.0033
11 F :dxx 0.0020 0.0035 0.0034 -0.1038 -0.6180 -0.3783 -0.1820
12 F :dyy 0.0020 0.0035 0.0034 -0.1038 -0.6180 0.3783 -0.1820
13 F :dzz 0.0008 -0.0020 -0.0105 -0.2535 -0.5916 -0.0000 0.8093
14 F :fxxz -0.0002 0.0005 0.0067 0.0230 -0.0119 -0.0047 -0.0527
15 F :fyyz -0.0002 0.0005 0.0067 0.0230 -0.0119 0.0047 -0.0527
16 F :fzzz 0.0000 0.0011 0.0093 0.0336 -0.0136 0.0000 -0.0873
Orbital 8 9 10 11 12
1 F :s 0.5067 0.0978 -0.0000 -0.0565 0.0000
2 F :s 2.4323 0.4940 -0.0000 -0.0730 0.0000
3 F :s -1.2056 -0.2811 -0.0000 -0.0900 -0.0000
4 F :s 4.3049 -0.1761 0.0000 1.9240 -0.0000
5 F :pz 0.1639 -2.4671 -0.0000 0.2011 -0.0000
6 F :pz -0.1368 5.0081 0.0000 1.1457 0.0000
7 F :pz -1.3939 0.8097 -0.0000 -1.0780 0.0000
8 F :dxx -0.1444 -0.0150 0.0878 0.1979 0.4048
9 F :dyy -0.1444 -0.0150 -0.0878 0.1979 -0.4048
10 F :dzz -0.1298 -0.0507 -0.0000 -0.4325 0.0000
11 F :dxx -1.1132 -0.1239 -0.0106 -0.3037 -0.2339
12 F :dyy -1.1132 -0.1239 0.0106 -0.3037 0.2339
13 F :dzz -0.8376 -1.0049 -0.0000 0.2953 -0.0000
14 F :fxxz 0.0095 -0.1491 -0.3584 -0.2208 0.0937
15 F :fyyz 0.0095 -0.1491 0.3584 -0.2208 -0.0937
16 F :fzzz 0.0248 -0.3370 0.0000 -0.2860 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125
2 F :px -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901
3 F :px 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985
4 F :dxz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395
5 F :dxz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322
6 F :fxxx 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425
7 F :fxyy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425
8 F :fxzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863
Orbital 8
1 F :px 0.5265
2 F :px -1.9895
3 F :px -0.1222
4 F :dxz -0.5587
5 F :dxz 0.8364
6 F :fxxx 0.3331
7 F :fxyy 0.3331
8 F :fxzz -0.2368
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125
2 F :py -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901
3 F :py 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985
4 F :dyz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395
5 F :dyz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322
6 F :fxxy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425
7 F :fyyy 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425
8 F :fyzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863
Orbital 8
1 F :py 0.5265
2 F :py -1.9895
3 F :py -0.1222
4 F :dyz -0.5587
5 F :dyz 0.8364
6 F :fxxy 0.3331
7 F :fyyy 0.3331
8 F :fyzz -0.2368
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0018 -0.1756 -0.8097
2 F :dxy 0.7566 0.0211 0.4678
3 F :fxyz 0.0093 0.7168 -0.1873
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:46:28 2019
Host name : nazare078.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 -26.4018
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4013
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 : -199.2176107587256411
Iter. 1: Coupled cluster CC2 energy : -199.2175838414250677
Iter. 2: Coupled cluster CC2 energy : -199.2212246448261794
Iter. 3: Coupled cluster CC2 energy : -199.2215651236239751
Iter. 4: Coupled cluster CC2 energy : -199.2215221619189549
Iter. 5: Coupled cluster CC2 energy : -199.2215216926065580
Iter. 6: Coupled cluster CC2 energy : -199.2215252721601928
Iter. 7: Coupled cluster CC2 energy : -199.2215250323556575
Iter. 8: Coupled cluster CC2 energy : -199.2215250265173552
CC2 energy converged to within 0.10D-07 is -199.221525026517
Final 2-norm of the CC vector function: 1.86986203D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7194867902
Total MP2 energy: -199.2176107587
Total CC2 energy: -199.2215250265
+--------------------------------------------+
! 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 1.0846472683 29.5147535512
2 1.1143795535 30.3238101865
3 1.1454521574 31.1693387502
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.136877758173625
@@ 1 2 -198.107145472999804
@@ 1 3 -198.076072869080065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0525 %
Double Excitation Contribution : 2.9475 %
||T1||/||T2|| : 5.7383
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 | | -0.681984 |
| 7 7 | 1 1 | 62 | | 0.681984 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.035473 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.035473 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.046034 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.046034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1615 %
Double Excitation Contribution : 3.8385 %
||T1||/||T2|| : 5.0052
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 | | 0.728287 |
| 5 5 | 1 1 | 41 | | 0.527851 |
| 6 6 | 1 1 | 55 | | -0.265834 |
| 7 7 | 1 1 | 62 | | -0.265834 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.040916 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.070521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196124
Printed all double excitations greater than 0.039184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1306 %
Double Excitation Contribution : 4.8694 %
||T1||/||T2|| : 4.4200
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 | | 0.357187 |
| 2 2 | 1 1 | 27 | | -0.341244 |
| 3 3 | 1 1 | 34 | | -0.341244 |
| 6 6 | 1 1 | 55 | | 0.535244 |
| 7 7 | 1 1 | 62 | | 0.535244 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.044246 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.055697 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.055697 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.060240 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.060240 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.050908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044133
--------------------------
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 0.9951865646 27.0804039690
2 1.0537346533 28.6735785050
3 1.0675881948 29.0505525471
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.226338461949609
@@ 1 2 -198.167790373266229
@@ 1 3 -198.153936831704442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3216 %
Double Excitation Contribution (+/-): 0.2898 % / 0.3886 %
||T1||/||T2|| : 12.1002
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 | | 0.218896 |
| 2 2 | 1 1 | 27 | | 0.289762 |
| 3 3 | 1 1 | 34 | | 0.289762 |
| 5 5 | 1 1 | 41 | | 0.328981 |
| 6 6 | 1 1 | 55 | | 0.571017 |
| 7 7 | 1 1 | 62 | | 0.571017 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.018886 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018191 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.2925 % / 0.6252 %
||T1||/||T2|| : 10.3904
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 | | -0.239230 |
| 3 3 | 1 1 | 34 | | 0.239230 |
| 6 6 | 1 1 | 55 | | -0.660879 |
| 7 7 | 1 1 | 62 | | 0.660879 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.025731 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.019419 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.019957 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.019419 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.019957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9459 %
Double Excitation Contribution (+/-): 0.2962 % / 0.7579 %
||T1||/||T2|| : 9.6887
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 | | 0.603539 |
| 5 5 | 1 1 | 41 | | -0.730663 |
| 5 5 | 2 1 | 42 | | 0.258663 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.022483 |
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.023288 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.024182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020534
*******************************************************************************
--------------------------
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 0.3691637281 10.0454560430
2 0.8992644910 24.4702315712
3 1.0744251993 29.2365969023
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.852361298370113
@@ 2 2 -198.322260535510566
@@ 2 3 -198.147099827243807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1865 %
Double Excitation Contribution : 2.8135 %
||T1||/||T2|| : 5.8774
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 | | 0.957539 |
| 5 6 | 2 1 | 39 | | -0.221691 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.069876 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.047708 |
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.034741 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.038971 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8848 %
Double Excitation Contribution : 4.1152 %
||T1||/||T2|| : 4.8270
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 | | 0.207045 |
| 5 6 | 2 1 | 39 | | 0.947580 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.044193 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.040689 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061401 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049102 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.041110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8769 %
Double Excitation Contribution : 5.1231 %
||T1||/||T2|| : 4.3034
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 | | 0.966553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.050970 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060488 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.104837 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.066584 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.050921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
*******************************************************************************
--------------------------
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 0.3104786343 8.4485534058
2 0.8776055744 23.8808624706
3 1.0449079517 28.4333917368
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.911046392256907
@@ 2 2 -198.343919452088272
@@ 2 3 -198.176617074851151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1152 %
Double Excitation Contribution (+/-): 0.2510 % / 0.6339 %
||T1||/||T2|| : 10.5838
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 | | 0.961692 |
| 5 6 | 2 1 | 39 | | -0.243535 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.031535 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022767 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.022992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6532 %
Double Excitation Contribution (+/-): 0.4414 % / 0.9053 %
||T1||/||T2|| : 8.5588
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 | | 0.225832 |
| 5 6 | 2 1 | 39 | | 0.941546 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.035010 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.029611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1015 %
Double Excitation Contribution (+/-): 0.6876 % / 1.2109 %
||T1||/||T2|| : 7.1884
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 | | 0.958362 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.030978 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.046852 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029406 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.052351 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.033343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027557
*******************************************************************************
--------------------------
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 0.3691637281 10.0454560430
2 0.8992644910 24.4702315712
3 1.0744251993 29.2365969023
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.852361298370113
@@ 3 2 -198.322260535510566
@@ 3 3 -198.147099827243807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1865 %
Double Excitation Contribution : 2.8135 %
||T1||/||T2|| : 5.8774
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 | | 0.957539 |
| 5 7 | 2 1 | 42 | | -0.221691 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.047708 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.038971 |
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.034741 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.069876 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.035456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8848 %
Double Excitation Contribution : 4.1152 %
||T1||/||T2|| : 4.8270
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 | | 0.207045 |
| 5 7 | 2 1 | 42 | | 0.947580 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.044193 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.040689 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061401 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049102 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.041110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8769 %
Double Excitation Contribution : 5.1231 %
||T1||/||T2|| : 4.3034
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 | | 0.966553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.050970 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.050921 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060488 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.104837 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.066584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
*******************************************************************************
--------------------------
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 0.3104786343 8.4485534058
2 0.8776055744 23.8808624706
3 1.0449079517 28.4333917368
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.911046392256907
@@ 3 2 -198.343919452088272
@@ 3 3 -198.176617074851151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1152 %
Double Excitation Contribution (+/-): 0.2510 % / 0.6339 %
||T1||/||T2|| : 10.5838
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 | | 0.961692 |
| 5 7 | 2 1 | 42 | | -0.243535 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022767 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.031535 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.022992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6532 %
Double Excitation Contribution (+/-): 0.4414 % / 0.9053 %
||T1||/||T2|| : 8.5588
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 | | 0.225832 |
| 5 7 | 2 1 | 42 | | 0.941546 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.035010 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.029611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1015 %
Double Excitation Contribution (+/-): 0.6876 % / 1.2109 %
||T1||/||T2|| : 7.1884
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 | | 0.958362 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.046852 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.030978 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029406 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.052351 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.033343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027557
*******************************************************************************
--------------------------
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 1.0810494976 29.4168532299
2 1.0846470443 29.5147474548
3 1.1963896945 32.5554196431
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.140475528890420
@@ 4 2 -198.136877982210251
@@ 4 3 -198.025135331972024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9965 %
Double Excitation Contribution : 3.0035 %
||T1||/||T2|| : 5.6828
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 | | 0.676679 |
| 7 6 | 1 1 | 24 | | -0.676679 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.044657 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.044658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7170 %
Double Excitation Contribution : 3.2830 %
||T1||/||T2|| : 5.4277
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 | | 0.680810 |
| 7 6 | 1 1 | 24 | | 0.680799 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.045955 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.045956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7340 %
Double Excitation Contribution : 5.2660 %
||T1||/||T2|| : 4.2414
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 | | 0.677027 |
| 3 2 | 1 1 | 7 | | 0.676970 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.077139 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.048702 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.047019 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.077146 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.048705 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.047021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194663
Printed all double excitations greater than 0.045896
*******************************************************************************
--------------------------
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 1.0537340076 28.6735609367
2 1.0820654036 29.4444974372
3 1.1859992317 32.2726807654
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.167791018888209
@@ 4 2 -198.139459622935306
@@ 4 3 -198.035525794859296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.2925 % / 0.6252 %
||T1||/||T2|| : 10.3903
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 | | 0.239246 |
| 3 2 | 1 1 | 7 | | 0.239242 |
| 6 7 | 1 1 | 31 | | 0.660877 |
| 7 6 | 1 1 | 24 | | 0.660871 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.019419 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.019956 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.019419 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.019957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8587 %
Double Excitation Contribution (+/-): 0.3627 % / 0.7785 %
||T1||/||T2|| : 9.3070
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 | | -0.683586 |
| 7 6 | 1 1 | 24 | | 0.683588 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021936 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022609 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.021937 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.022609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7997 %
Double Excitation Contribution (+/-): 0.8171 % / 1.3833 %
||T1||/||T2|| : 6.6669
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 | | 0.661792 |
| 3 2 | 1 1 | 7 | | 0.661665 |
| 6 7 | 1 1 | 31 | | -0.224510 |
| 7 6 | 1 1 | 24 | | -0.224467 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.037228 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.037240 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.040098 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.040111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029667
*******************************************************************************
--------------------------
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 0.7708249453 20.9752137440
2 0.9304827078 25.3197224623
3 1.0127068336 27.5571547417
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.450700081260038
@@ 5 2 -198.291042318732735
@@ 5 3 -198.208818192895450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0681 %
Double Excitation Contribution : 2.9319 %
||T1||/||T2|| : 5.7539
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 | | 0.267801 |
| 3 7 | 1 1 | 63 | | 0.267801 |
| 5 1 | 1 2 | 15 | | 0.890317 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.069763 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.052584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6166 %
Double Excitation Contribution : 3.3834 %
||T1||/||T2|| : 5.3438
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 | | 0.692944 |
| 3 7 | 1 1 | 63 | | -0.692944 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.050025 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.050025 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061131 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.061131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7866 %
Double Excitation Contribution : 4.2134 %
||T1||/||T2|| : 4.7680
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 | | 0.607829 |
| 3 7 | 1 1 | 63 | | 0.607829 |
| 5 1 | 1 2 | 15 | | -0.357221 |
| 5 1 | 2 2 | 16 | | -0.243191 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.060230 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.060230 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058052 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.047250 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.047250 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041053
*******************************************************************************
--------------------------
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 0.5854898922 15.9319904085
2 0.8722694401 23.7356588698
3 0.9074625721 24.6933127058
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.636035134287255
@@ 5 2 -198.349255586395969
@@ 5 3 -198.314062454407519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4467 %
Double Excitation Contribution (+/-): 0.1574 % / 0.3960 %
||T1||/||T2|| : 13.4059
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 | | 0.954418 |
| 5 1 | 2 2 | 16 | | -0.272168 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003684 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005321 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.009481 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.005790 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004758 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007014 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010640 |
| 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 970 | -0.003573 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.007260 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004332 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004332 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014643 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011177 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006339 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004048 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | 0.003373 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007919 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007919 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010838 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005798 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004128 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004128 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.006767 |
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.002996 |
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.002996 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004725 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006076 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003499 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007014 |
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | -0.003216 |
| 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003821 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009969 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005219 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004178 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007057 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008605 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004097 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004443 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003340 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003265 |
| 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003439 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004178 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003763 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007057 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008605 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004097 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004443 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003340 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003265 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003465 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004614 |
| 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003439 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005400 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003631 |
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003577 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003465 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004614 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005102 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005068 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003120 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003397 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003538 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003116 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003399 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005068 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003120 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003397 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003538 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003116 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003399 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003039 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003139 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.008274 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003538 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004392 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003777 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004484 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004376 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003512 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (+) 3895 | 0.003033 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003517 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009120 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011356 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003538 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004392 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003777 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004484 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004376 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003512 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (+) 4371 | 0.003033 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003517 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009120 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011356 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003005 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003005 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.004196 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004114 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004901 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006353 |
| 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | -0.003427 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004497 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007057 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007387 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004011 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.002978 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.002978 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003005 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003005 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.004196 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004114 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004901 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006353 |
| 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | -0.003427 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004497 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007057 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007387 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004011 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.002978 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.002978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.3972 % / 0.5617 %
||T1||/||T2|| : 10.1628
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 | | 0.685698 |
| 3 7 | 1 1 | 63 | | 0.685698 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.023891 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.023891 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.020483 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.021013 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.021013 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.020483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8585 %
Double Excitation Contribution (+/-): 0.3942 % / 0.7472 %
||T1||/||T2|| : 9.3063
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 | | -0.697967 |
| 3 7 | 1 1 | 63 | | 0.697967 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.024316 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024316 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024377 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024377 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.023529 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.023529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021368
*******************************************************************************
--------------------------
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 0.6301793317 17.1480519158
2 0.8012769824 21.8038558278
3 1.0042912156 27.3281541270
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.591345694825947
@@ 6 2 -198.420248044075862
@@ 6 3 -198.217233810893447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9834 %
Double Excitation Contribution : 4.0166 %
||T1||/||T2|| : 4.8884
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 | | 0.951493 |
| 5 2 | 2 1 | 16 | | -0.219162 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.061812 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.099115 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.051545 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.046171 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.055132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2988 %
Double Excitation Contribution : 3.7012 %
||T1||/||T2|| : 5.1008
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 | | 0.972476 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.069815 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049499 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.054474 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045482 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039071 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.048571 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.039432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4376 %
Double Excitation Contribution : 3.5624 %
||T1||/||T2|| : 5.2030
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 | | 0.961697 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.063535 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.039539 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.047217 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.046015 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.047657 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.039736 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037749
*******************************************************************************
--------------------------
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 0.5811680946 15.8143883125
2 0.7817127357 21.2714855936
3 0.9955807742 27.0911309598
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.640356931925254
@@ 6 2 -198.439812290792787
@@ 6 3 -198.225944252280982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8998 %
Double Excitation Contribution (+/-): 0.2765 % / 0.8237 %
||T1||/||T2|| : 9.4814
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 | | 0.961490 |
| 5 2 | 2 1 | 16 | | -0.237255 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.028844 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.041181 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.022295 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.026656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7333 %
Double Excitation Contribution (+/-): 0.4471 % / 0.8196 %
||T1||/||T2|| : 8.8285
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 | | 0.983787 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.034319 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024119 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.033659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8006 %
Double Excitation Contribution (+/-): 0.3920 % / 0.8074 %
||T1||/||T2|| : 9.0762
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 | | 0.967905 |
| 5 2 | 2 1 | 16 | | -0.206001 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.030954 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.022926 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033305 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.022501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021903
*******************************************************************************
--------------------------
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 0.6301793317 17.1480519158
2 0.8012769824 21.8038558278
3 1.0042912156 27.3281541270
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.591345694825947
@@ 7 2 -198.420248044075862
@@ 7 3 -198.217233810893447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9834 %
Double Excitation Contribution : 4.0166 %
||T1||/||T2|| : 4.8884
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 | | 0.951493 |
| 5 3 | 2 1 | 19 | | -0.219162 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.061812 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.051545 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.099115 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.055132 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.046171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2988 %
Double Excitation Contribution : 3.7012 %
||T1||/||T2|| : 5.1008
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 | | 0.972476 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.069815 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049499 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.054474 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039071 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045482 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.039432 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.048571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4376 %
Double Excitation Contribution : 3.5624 %
||T1||/||T2|| : 5.2030
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 | | 0.961697 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.063535 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.047217 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.039539 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.046015 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042705 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.039736 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.047657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037749
*******************************************************************************
--------------------------
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 0.5811680946 15.8143883125
2 0.7817127357 21.2714855936
3 0.9955807742 27.0911309598
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.640356931925226
@@ 7 2 -198.439812290792787
@@ 7 3 -198.225944252281010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8998 %
Double Excitation Contribution (+/-): 0.2765 % / 0.8237 %
||T1||/||T2|| : 9.4814
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 | | 0.961490 |
| 5 3 | 2 1 | 19 | | -0.237255 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.028844 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.041181 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.026656 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.022295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7333 %
Double Excitation Contribution (+/-): 0.4471 % / 0.8196 %
||T1||/||T2|| : 8.8285
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 | | 0.983787 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.034319 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024119 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.033659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8006 %
Double Excitation Contribution (+/-): 0.3920 % / 0.8074 %
||T1||/||T2|| : 9.0762
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 | | 0.967905 |
| 5 3 | 2 1 | 19 | | -0.206001 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.030954 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.022926 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033305 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.022501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021903
*******************************************************************************
--------------------------
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 0.9304106715 25.3177622565
2 0.9304829132 25.3197280506
3 1.3494693638 36.7209293376
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.291114354969636
@@ 8 2 -198.291042113365506
@@ 8 3 -197.872055662728485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7565 %
Double Excitation Contribution : 3.2435 %
||T1||/||T2|| : 5.4617
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 | | -0.692413 |
| 3 6 | 1 1 | 24 | | 0.693661 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049877 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.049787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196730
Printed all double excitations greater than 0.036020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6166 %
Double Excitation Contribution : 3.3834 %
||T1||/||T2|| : 5.3438
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 | | 0.693617 |
| 3 6 | 1 1 | 24 | | 0.692270 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049977 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.050073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9092 %
Double Excitation Contribution : 5.0908 %
||T1||/||T2|| : 4.3178
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 | | 0.687730 |
| 7 2 | 1 1 | 7 | | 0.687790 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.047500 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.047496 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.073906 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.073906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045126
*******************************************************************************
--------------------------
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 0.9074649584 24.6933776403
2 0.9312504411 25.3406135483
3 1.3363075780 36.3627789272
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.314060068109455
@@ 8 2 -198.290274585425323
@@ 8 3 -197.885217448532217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8586 %
Double Excitation Contribution (+/-): 0.3942 % / 0.7472 %
||T1||/||T2|| : 9.3066
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 | | 0.697973 |
| 3 6 | 1 1 | 24 | | 0.697962 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.024311 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.024311 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.023525 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.023525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7368 %
Double Excitation Contribution (+/-): 0.4323 % / 0.8309 %
||T1||/||T2|| : 8.8409
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 | | 0.700134 |
| 3 6 | 1 1 | 24 | | -0.700132 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.025191 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.025191 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.024360 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.024361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9869 %
Double Excitation Contribution (+/-): 0.7275 % / 1.2856 %
||T1||/||T2|| : 6.9767
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 | | 0.696904 |
| 7 2 | 1 1 | 7 | | 0.696848 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.035088 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.037765 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.035093 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.037770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028377
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 : -199.2215250265173552
Iter. 1: Coupled cluster CCSD energy : -199.2162246878283156
Iter. 2: Coupled cluster CCSD energy : -199.2224986104139077
Iter. 3: Coupled cluster CCSD energy : -199.2230939756842929
Iter. 4: Coupled cluster CCSD energy : -199.2231450192449813
Iter. 5: Coupled cluster CCSD energy : -199.2231537634624488
Iter. 6: Coupled cluster CCSD energy : -199.2231470687224828
Iter. 7: Coupled cluster CCSD energy : -199.2231452754861039
Iter. 8: Coupled cluster CCSD energy : -199.2231450903548478
Iter. 9: Coupled cluster CCSD energy : -199.2231450105292652
Iter. 10: Coupled cluster CCSD energy : -199.2231450070395056
CCSD energy converged to within 0.10D-07 is -199.223145007040
Final 2-norm of the CC vector function: 4.74927041D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7194867902
Total RSTAR energy: -199.2215250265
Total CCSD energy: -199.2231450070
+--------------------------------------------+
! 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 0.9186896859 24.9988180133
2 0.9277841423 25.2462907595
3 1.0883327017 29.6150392935
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.304455321121196
@@ 1 2 -198.295360864759942
@@ 1 3 -198.134812305365557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2986 %
Double Excitation Contribution : 97.7014 %
||T1||/||T2|| : 0.1534
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 | | 0.105644 |
| 7 7 | 1 1 | 62 | | -0.105644 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.595811 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.269791 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.595811 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.269791 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.202408 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.202408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.030322
Printed all double excitations greater than 0.197688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6968 %
Double Excitation Contribution : 92.3032 %
||T1||/||T2|| : 0.2888
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 | | -0.234217 |
| 6 6 | 1 1 | 55 | | 0.092788 |
| 7 7 | 1 1 | 62 | | 0.092788 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.575419 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.256735 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.575419 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.256735 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.201871 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.201871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.055486
Printed all double excitations greater than 0.192149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
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 | | -0.200618 |
| 3 3 | 1 1 | 34 | | 0.200618 |
| 6 6 | 1 1 | 55 | | -0.664425 |
| 7 7 | 1 1 | 62 | | 0.664425 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.042076 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.042076 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.044448 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.044448 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.042482 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.042482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037413
--------------------------
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 0.9921337406 26.9973324038
2 1.0539718539 28.6800330627
3 1.0597746349 28.8379347672
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.231011266413361
@@ 1 2 -198.169173153148733
@@ 1 3 -198.163370372104879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2606 %
Double Excitation Contribution (+/-): 0.2710 % / 0.4684 %
||T1||/||T2|| : 11.5867
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 | | 0.216368 |
| 2 2 | 1 1 | 27 | | 0.307168 |
| 3 3 | 1 1 | 34 | | 0.307168 |
| 5 5 | 1 1 | 41 | | 0.358593 |
| 6 6 | 1 1 | 55 | | 0.552480 |
| 7 7 | 1 1 | 62 | | 0.552480 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.018523 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018342 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1303 %
Double Excitation Contribution (+/-): 0.2089 % / 0.6608 %
||T1||/||T2|| : 10.6761
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 | | -0.277153 |
| 3 3 | 1 1 | 34 | | 0.277153 |
| 6 6 | 1 1 | 55 | | -0.646010 |
| 7 7 | 1 1 | 62 | | 0.646010 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.026756 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.019125 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.019125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6452 %
Double Excitation Contribution (+/-): 0.2620 % / 1.0928 %
||T1||/||T2|| : 8.5328
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 | | 0.546814 |
| 5 5 | 1 1 | 41 | | -0.754972 |
| 5 5 | 2 1 | 42 | | 0.273093 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.029307 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023280
*******************************************************************************
--------------------------
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 0.3679110537 10.0113690374
2 0.9038540870 24.5951208321
3 1.0805829913 29.4041589475
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.855233953335443
@@ 2 2 -198.319290920001237
@@ 2 3 -198.142562015721381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5196 %
Double Excitation Contribution : 3.4804 %
||T1||/||T2|| : 5.2662
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 | | 0.952846 |
| 5 6 | 2 1 | 39 | | -0.226434 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.089463 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.050900 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.046789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196489
Printed all double excitations greater than 0.037311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4437 %
Double Excitation Contribution : 4.5563 %
||T1||/||T2|| : 4.5769
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 | | 0.215051 |
| 5 6 | 2 1 | 39 | | 0.939250 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.059805 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.045624 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.057444 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051298 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.050151 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.045710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0514 %
Double Excitation Contribution : 5.9486 %
||T1||/||T2|| : 3.9763
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 | | 0.958198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.051476 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.050510 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.129453 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193960
Printed all double excitations greater than 0.048779
*******************************************************************************
--------------------------
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 0.3076921255 8.3727286443
2 0.8804238940 23.9575528463
3 1.0501614332 28.5763462405
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.915452881577124
@@ 2 2 -198.342721113075356
@@ 2 3 -198.172983573867867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9988 %
Double Excitation Contribution (+/-): 0.2047 % / 0.7965 %
||T1||/||T2|| : 9.9439
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 | | 0.959267 |
| 5 6 | 2 1 | 39 | | -0.249968 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.036923 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024305 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6487 %
Double Excitation Contribution (+/-): 0.3309 % / 1.0204 %
||T1||/||T2|| : 8.5442
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 | | 0.220910 |
| 5 6 | 1 1 | 38 | | 0.235535 |
| 5 6 | 2 1 | 39 | | 0.931232 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.029709 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.029653 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.024181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9993 %
Double Excitation Contribution (+/-): 0.5629 % / 1.4378 %
||T1||/||T2|| : 6.9987
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 | | 0.946606 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.046052 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.066380 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.037689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028290
*******************************************************************************
--------------------------
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 0.3679110537 10.0113690374
2 0.9038540870 24.5951208321
3 1.0805829913 29.4041589475
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.855233953335443
@@ 3 2 -198.319290920001237
@@ 3 3 -198.142562015721381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5196 %
Double Excitation Contribution : 3.4804 %
||T1||/||T2|| : 5.2662
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 | | 0.952846 |
| 5 7 | 2 1 | 42 | | -0.226434 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.050900 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.046789 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.089463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196489
Printed all double excitations greater than 0.037311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4437 %
Double Excitation Contribution : 4.5563 %
||T1||/||T2|| : 4.5769
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 | | 0.215051 |
| 5 7 | 2 1 | 42 | | 0.939250 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.045624 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.059805 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.057444 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051298 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.045710 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.050151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0514 %
Double Excitation Contribution : 5.9486 %
||T1||/||T2|| : 3.9763
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 | | 0.958198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.051476 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.050510 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.129453 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193960
Printed all double excitations greater than 0.048779
*******************************************************************************
--------------------------
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 0.3076921255 8.3727286443
2 0.8804238940 23.9575528463
3 1.0501614332 28.5763462405
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.915452881577153
@@ 3 2 -198.342721113075356
@@ 3 3 -198.172983573867867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9988 %
Double Excitation Contribution (+/-): 0.2047 % / 0.7965 %
||T1||/||T2|| : 9.9439
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 | | 0.959267 |
| 5 7 | 2 1 | 42 | | -0.249968 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024305 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.036923 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6487 %
Double Excitation Contribution (+/-): 0.3309 % / 1.0204 %
||T1||/||T2|| : 8.5442
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 | | 0.220910 |
| 5 7 | 1 1 | 41 | | 0.235535 |
| 5 7 | 2 1 | 42 | | 0.931232 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.029709 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.029653 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.024181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9993 %
Double Excitation Contribution (+/-): 0.5629 % / 1.4378 %
||T1||/||T2|| : 6.9987
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 | | 0.946606 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.046052 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.066380 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.037689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028290
*******************************************************************************
--------------------------
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 0.9186894053 24.9988103768
2 1.0830712828 29.4718688019
3 1.0883325517 29.6150352138
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.304455601755251
@@ 4 2 -198.140073724281791
@@ 4 3 -198.134812455290785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2819 %
Double Excitation Contribution : 98.7181 %
||T1||/||T2|| : 0.1140
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 | | -0.078894 |
| 7 6 | 1 1 | 24 | | -0.078894 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.889889 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.201477 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.201477 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.302316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.022644
Printed all double excitations greater than 0.198714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9363 %
Double Excitation Contribution : 3.0637 %
||T1||/||T2|| : 5.6250
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 | | 0.211640 |
| 3 2 | 1 1 | 7 | | -0.211640 |
| 6 7 | 1 1 | 31 | | 0.662482 |
| 7 6 | 1 1 | 24 | | -0.662482 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.041714 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.041714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6523 %
Double Excitation Contribution : 4.3477 %
||T1||/||T2|| : 4.6905
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 | | 0.199730 |
| 3 2 | 1 1 | 7 | | 0.199730 |
| 6 7 | 1 1 | 31 | | 0.661500 |
| 7 6 | 1 1 | 24 | | 0.661500 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.088499 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.047219 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.042296 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.042296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041702
*******************************************************************************
--------------------------
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 0.8932268518 24.3059390509
2 1.0539758825 28.6801426877
3 1.0849062857 29.5218017729
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.329918155240904
@@ 4 2 -198.169169124505657
@@ 4 3 -198.138238721307715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1566 %
Double Excitation Contribution (+/-): 0.2329 % / 95.6106 %
||T1||/||T2|| : 0.2083
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 | | 0.142192 |
| 7 6 | 1 1 | 24 | | -0.142192 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.889875 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.200704 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.200704 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.252088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.040775
Printed all double excitations greater than 0.195799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1304 %
Double Excitation Contribution (+/-): 0.2089 % / 0.6608 %
||T1||/||T2|| : 10.6766
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 | | 0.277149 |
| 3 2 | 1 1 | 7 | | 0.277149 |
| 6 7 | 1 1 | 31 | | 0.646011 |
| 7 6 | 1 1 | 24 | | 0.646012 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.019119 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.019119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7554 %
Double Excitation Contribution (+/-): 0.2418 % / 1.0028 %
||T1||/||T2|| : 8.9077
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 | | -0.222187 |
| 3 2 | 1 1 | 7 | | 0.222187 |
| 6 7 | 1 1 | 31 | | -0.665895 |
| 7 6 | 1 1 | 24 | | 0.665895 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.040329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022312
*******************************************************************************
--------------------------
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 0.7689534135 20.9242867734
2 0.9338637757 25.4117260012
3 1.0229435410 27.8357097183
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.454191593574791
@@ 5 2 -198.289281231309332
@@ 5 3 -198.200201466074418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2957 %
Double Excitation Contribution : 3.7043 %
||T1||/||T2|| : 5.0986
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 | | 0.261824 |
| 3 7 | 1 1 | 63 | | 0.261824 |
| 5 1 | 1 2 | 15 | | 0.888142 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088552 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4085 %
Double Excitation Contribution : 3.5915 %
||T1||/||T2|| : 5.1811
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 | | 0.690911 |
| 3 7 | 1 1 | 63 | | -0.690911 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.049290 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.049290 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060686 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.060686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4466 %
Double Excitation Contribution : 4.5534 %
||T1||/||T2|| : 4.5784
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 | | 0.607429 |
| 3 7 | 1 1 | 63 | | 0.607429 |
| 5 1 | 1 2 | 15 | | -0.343210 |
| 5 1 | 2 2 | 16 | | -0.257009 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.056883 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.056883 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.043849 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.054057 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195394
Printed all double excitations greater than 0.042678
*******************************************************************************
--------------------------
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 0.5763337081 15.6828379649
2 0.8723458755 23.7377387831
3 0.9092224937 24.7412026073
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.646811298917811
@@ 5 2 -198.350799131505283
@@ 5 3 -198.313922513381357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3439 %
Double Excitation Contribution (+/-): 0.1400 % / 0.5161 %
||T1||/||T2|| : 12.3049
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 | | 0.951869 |
| 5 1 | 2 2 | 16 | | -0.277880 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003970 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008179 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.010265 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007344 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004256 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007400 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004206 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.011602 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005999 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005886 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005886 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013965 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.009397 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006349 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003647 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007923 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007923 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.013271 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007281 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004023 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004023 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009019 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006003 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007144 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003511 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003830 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007400 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009968 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006398 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005316 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007013 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008953 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003543 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004296 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003386 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005316 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004244 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007013 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008953 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003543 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004296 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003386 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003486 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005412 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003501 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005049 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003438 |
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003445 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003486 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005412 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008265 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004786 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004166 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.003940 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003498 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004786 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004166 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.003940 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003498 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.008790 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004763 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003335 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004434 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004214 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003443 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003363 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009340 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012708 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003670 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004763 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003335 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004434 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004214 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003443 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003363 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009340 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012708 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003670 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008138 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004218 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003881 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003504 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008942 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005931 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003924 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003617 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004772 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004621 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006292 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007666 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005000 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.003818 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003764 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003764 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008138 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004218 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003881 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003504 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008942 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005931 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003924 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003617 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004772 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004621 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006292 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007666 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005000 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003764 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.003818 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9763 %
Double Excitation Contribution (+/-): 0.3302 % / 0.6935 %
||T1||/||T2|| : 9.8328
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 | | 0.683004 |
| 3 7 | 1 1 | 63 | | 0.683004 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.024802 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024802 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.022273 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.022273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7244 %
Double Excitation Contribution (+/-): 0.2969 % / 0.9787 %
||T1||/||T2|| : 8.7975
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 | | -0.696023 |
| 3 7 | 1 1 | 63 | | 0.696023 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.024736 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.024736 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.029586 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.029586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022588
*******************************************************************************
--------------------------
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 0.6196905743 16.8626383091
2 0.8061090088 21.9353419523
3 1.0056755656 27.3658242065
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.603454432718735
@@ 6 2 -198.417035998286138
@@ 6 3 -198.217469441425209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1776 %
Double Excitation Contribution : 6.8224 %
||T1||/||T2|| : 3.6956
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 | | 0.935381 |
| 5 2 | 2 1 | 16 | | -0.225265 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.075469 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.161857 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.069302 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.070988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193057
Printed all double excitations greater than 0.052239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0977 %
Double Excitation Contribution : 3.9023 %
||T1||/||T2|| : 4.9625
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 | | 0.970017 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.069219 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047428 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.051813 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046777 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.055497 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.039958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8321 %
Double Excitation Contribution : 4.1679 %
||T1||/||T2|| : 4.7951
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 | | 0.955488 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.058866 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.058756 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.043725 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.041814 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.043968 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.053468 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040831
*******************************************************************************
--------------------------
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 0.5758554179 15.6698230247
2 0.7857300576 21.3808024817
3 0.9952502858 27.0821379133
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.647289589182463
@@ 6 2 -198.437414949473634
@@ 6 3 -198.227894721191632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5722 %
Double Excitation Contribution (+/-): 0.2047 % / 1.2232 %
||T1||/||T2|| : 8.3088
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 | | 0.957696 |
| 5 2 | 2 1 | 16 | | -0.244769 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.034887 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060220 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025164 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.032582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7948 %
Double Excitation Contribution (+/-): 0.3424 % / 0.8629 %
||T1||/||T2|| : 9.0538
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 | | 0.981779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.034971 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.023334 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.030419 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025058 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6794 %
Double Excitation Contribution (+/-): 0.3041 % / 1.0165 %
||T1||/||T2|| : 8.6442
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 | | 0.963158 |
| 5 2 | 2 1 | 16 | | -0.223952 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.028909 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.028392 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.029277 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.024518 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022984
*******************************************************************************
--------------------------
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 0.6196905743 16.8626383091
2 0.8061090088 21.9353419523
3 1.0056755656 27.3658242065
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.603454432718735
@@ 7 2 -198.417035998286138
@@ 7 3 -198.217469441425209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1776 %
Double Excitation Contribution : 6.8224 %
||T1||/||T2|| : 3.6956
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 | | 0.935381 |
| 5 3 | 2 1 | 19 | | -0.225265 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.075469 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.069302 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.161857 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.070988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193057
Printed all double excitations greater than 0.052239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0977 %
Double Excitation Contribution : 3.9023 %
||T1||/||T2|| : 4.9625
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 | | 0.970017 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.069219 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047428 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.051813 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046777 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.039958 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.055497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8321 %
Double Excitation Contribution : 4.1679 %
||T1||/||T2|| : 4.7951
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 | | 0.955488 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.058866 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.043725 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.058756 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.043968 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.041814 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043755 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.053468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040831
*******************************************************************************
--------------------------
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 0.5758554179 15.6698230247
2 0.7857300576 21.3808024817
3 0.9952502858 27.0821379133
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.647289589182463
@@ 7 2 -198.437414949473663
@@ 7 3 -198.227894721191632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5722 %
Double Excitation Contribution (+/-): 0.2047 % / 1.2232 %
||T1||/||T2|| : 8.3088
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 | | 0.957696 |
| 5 3 | 2 1 | 19 | | -0.244769 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.034887 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060220 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.032582 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7948 %
Double Excitation Contribution (+/-): 0.3424 % / 0.8629 %
||T1||/||T2|| : 9.0538
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 | | 0.981779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.034971 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.023334 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.030419 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025058 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6794 %
Double Excitation Contribution (+/-): 0.3041 % / 1.0165 %
||T1||/||T2|| : 8.6442
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 | | 0.963158 |
| 5 3 | 2 1 | 19 | | -0.223952 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.028909 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.028392 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.029277 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024068 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.024518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022984
*******************************************************************************
--------------------------
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 0.9324652934 25.3736713604
2 0.9338638726 25.4117286373
3 1.0481963309 28.5228730883
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.290679713666407
@@ 8 2 -198.289281134434020
@@ 8 3 -198.174948676114525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4063 %
Double Excitation Contribution : 4.5937 %
||T1||/||T2|| : 4.5573
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 | | -0.687123 |
| 3 6 | 1 1 | 24 | | 0.687123 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049242 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.049242 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.074478 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.074478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4084 %
Double Excitation Contribution : 3.5916 %
||T1||/||T2|| : 5.1810
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 | | 0.690911 |
| 3 6 | 1 1 | 24 | | 0.690911 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.049291 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.049291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9488 %
Double Excitation Contribution : 98.0512 %
||T1||/||T2|| : 0.1410
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 | | -0.087343 |
| 3 6 | 1 1 | 24 | | 0.087343 |
| 6 3 | 1 1 | 14 | | -0.044635 |
| 7 2 | 1 1 | 7 | | 0.044635 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.664981 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.664981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.027920
Printed all double excitations greater than 0.198042
*******************************************************************************
--------------------------
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 0.9092218746 24.7411857628
2 0.9340697608 25.4173311388
3 1.0520389483 28.6274360257
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.313923132404824
@@ 8 2 -198.289075246286586
@@ 8 3 -198.171106058753139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7245 %
Double Excitation Contribution (+/-): 0.2969 % / 0.9787 %
||T1||/||T2|| : 8.7976
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 | | 0.696023 |
| 3 6 | 1 1 | 24 | | 0.696022 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.024733 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.024733 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.029589 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.029589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.3309 % / 0.8859 %
||T1||/||T2|| : 9.0104
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 | | 0.698815 |
| 3 6 | 1 1 | 24 | | -0.698815 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.025023 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.025023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1399 %
Double Excitation Contribution (+/-): 0.2078 % / 94.6523 %
||T1||/||T2|| : 0.2328
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 | | 0.127402 |
| 3 6 | 1 1 | 24 | | 0.127402 |
| 6 3 | 1 1 | 14 | | 0.094375 |
| 7 2 | 1 1 | 7 | | 0.094375 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.653486 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.653487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.045343
Printed all double excitations greater than 0.194792
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 : -199.2231450070395056
Iter. 1: Coupled cluster CC3 energy : -199.2367180431506597
Iter. 2: Coupled cluster CC3 energy : -199.2362234110141515
Iter. 3: Coupled cluster CC3 energy : -199.2365836454616499
Iter. 4: Coupled cluster CC3 energy : -199.2366011859778325
Iter. 5: Coupled cluster CC3 energy : -199.2365921959077468
Iter. 6: Coupled cluster CC3 energy : -199.2365912128542789
Iter. 7: Coupled cluster CC3 energy : -199.2365916926784166
Iter. 8: Coupled cluster CC3 energy : -199.2365914571576582
Iter. 9: Coupled cluster CC3 energy : -199.2365914967425056
Iter. 10: Coupled cluster CC3 energy : -199.2365914826312689
Iter. 11: Coupled cluster CC3 energy : -199.2365914880555806
CC3 energy converged to within 0.10D-07 is -199.236591488056
Final 2-norm of the CC vector function: 7.57374644D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7194867902
Total RSTAR energy: -199.2231450070
Total CC3 energy: -199.2365914881
+--------------------------------------------+
! 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= 1.088333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7482483353 20.3608729354
2 0.7692803410 20.9331829236
3 1.0880205402 29.6065449480
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.488343152789099
@@ 1 2 -198.467311147074838
@@ 1 3 -198.148570947843751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5733 %
Double Excitation Contribution : 99.4267 %
||T1||/||T2|| : 0.0759
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 | | 0.051227 |
| 7 7 | 1 1 | 62 | | -0.051227 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.614227 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.277188 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.614227 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.277188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.015143
Printed all double excitations greater than 0.199426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5923 %
Double Excitation Contribution : 97.4077 %
||T1||/||T2|| : 0.1631
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 | | -0.138519 |
| 6 6 | 1 1 | 55 | | 0.049724 |
| 7 7 | 1 1 | 62 | | 0.049724 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598996 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.270071 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598996 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.270071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.032202
Printed all double excitations greater than 0.197391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1030 %
Double Excitation Contribution : 3.8970 %
||T1||/||T2|| : 4.9659
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 | | -0.198396 |
| 3 3 | 1 1 | 34 | | 0.198396 |
| 6 6 | 1 1 | 55 | | -0.663579 |
| 7 7 | 1 1 | 62 | | 0.663579 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.046030 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.046030 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041214 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041214 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.048909 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.048909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039482
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= 1.088021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748258 20.361140
2 0.769289 20.933421
3 1.088020 29.606535
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.148571319672328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5733 %
Double Excitation Contribution : 99.4267 %
||T1||/||T2|| : 0.0759
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 | | 0.051229 |
| 7 7 | 1 1 | 62 | | -0.051229 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.614227 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.277188 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.614227 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.277188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.015144
Printed all double excitations greater than 0.199426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5923 %
Double Excitation Contribution : 97.4077 %
||T1||/||T2|| : 0.1631
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 | | -0.138519 |
| 6 6 | 1 1 | 55 | | 0.049724 |
| 7 7 | 1 1 | 62 | | 0.049724 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598996 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.270071 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598996 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.270071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.032202
Printed all double excitations greater than 0.197391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1030 %
Double Excitation Contribution : 3.8970 %
||T1||/||T2|| : 4.9659
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 | | -0.198397 |
| 3 3 | 1 1 | 34 | | 0.198397 |
| 6 6 | 1 1 | 55 | | -0.663579 |
| 7 7 | 1 1 | 62 | | 0.663579 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.046030 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.046030 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041214 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041214 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.048909 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.048909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039482
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= 0.769289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758100 20.628946
2 0.778210 21.176171
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= 0.778210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757844 20.621987
2 0.777978 21.169847
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= 0.777978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757850 20.622159
2 0.777983 21.170002
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.458608214403711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6138 %
Double Excitation Contribution : 99.3862 %
||T1||/||T2|| : 0.0786
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 | | 0.053110 |
| 7 7 | 1 1 | 62 | | -0.053110 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612142 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.278442 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.612142 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.278442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.015669
Printed all double excitations greater than 0.199385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6991 %
Double Excitation Contribution : 97.3009 %
||T1||/||T2|| : 0.1666
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 | | -0.140936 |
| 6 6 | 1 1 | 55 | | 0.051337 |
| 7 7 | 1 1 | 62 | | 0.051337 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.597084 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.271000 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.597084 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.271000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.032858
Printed all double excitations greater than 0.197282
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758428 20.637878
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.758428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758412 20.637454
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.478178998554057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6159 %
Double Excitation Contribution : 99.3841 %
||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 | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.053210 |
| 7 7 | 1 1 | 62 | | -0.053210 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612023 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.278512 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.612023 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.278512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.015696
Printed all double excitations greater than 0.199383
--------------------------
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= 1.059775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9935435375 27.0356949283
2 1.0550524937 28.7094387664
3 1.0572128945 28.7682262633
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.243047950552921
@@ 1 2 -198.181538994405429
@@ 1 3 -198.179378593580509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0988 %
Double Excitation Contribution (+/-): 0.3255 % / 0.5757 %
||T1||/||T2|| : 10.4861
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 | | 0.215432 |
| 2 2 | 1 1 | 27 | | 0.307099 |
| 3 3 | 1 1 | 34 | | 0.307099 |
| 5 5 | 1 1 | 41 | | 0.372447 |
| 6 6 | 1 1 | 55 | | 0.547351 |
| 7 7 | 1 1 | 62 | | 0.547351 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9549 %
Double Excitation Contribution (+/-): 0.2532 % / 0.7919 %
||T1||/||T2|| : 9.7306
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 | | -0.279434 |
| 3 3 | 1 1 | 34 | | 0.279434 |
| 6 6 | 1 1 | 55 | | -0.644333 |
| 7 7 | 1 1 | 62 | | 0.644333 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3008 %
Double Excitation Contribution (+/-): 0.3252 % / 1.3740 %
||T1||/||T2|| : 7.6060
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 | | 0.536010 |
| 5 5 | 1 1 | 41 | | -0.754760 |
| 5 5 | 2 1 | 42 | | 0.274570 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032493 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.031965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026071
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= 1.057213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.993540 27.035599
2 1.055048 28.709315
3 1.057212 28.768191
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 -198.179379898774414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0988 %
Double Excitation Contribution (+/-): 0.3255 % / 0.5757 %
||T1||/||T2|| : 10.4861
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 | | 0.215439 |
| 2 2 | 1 1 | 27 | | 0.307099 |
| 3 3 | 1 1 | 34 | | 0.307099 |
| 5 5 | 1 1 | 41 | | 0.372437 |
| 6 6 | 1 1 | 55 | | 0.547352 |
| 7 7 | 1 1 | 62 | | 0.547352 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9549 %
Double Excitation Contribution (+/-): 0.2532 % / 0.7919 %
||T1||/||T2|| : 9.7306
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 | | -0.279434 |
| 3 3 | 1 1 | 34 | | 0.279434 |
| 6 6 | 1 1 | 55 | | -0.644333 |
| 7 7 | 1 1 | 62 | | 0.644333 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3008 %
Double Excitation Contribution (+/-): 0.3252 % / 1.3740 %
||T1||/||T2|| : 7.6060
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 | | 0.536007 |
| 5 5 | 1 1 | 41 | | -0.754766 |
| 5 5 | 2 1 | 42 | | 0.274571 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032493 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.031965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026071
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= 1.055048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.993537 27.035519
2 1.055044 28.709211
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.181547374205849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0988 %
Double Excitation Contribution (+/-): 0.3255 % / 0.5757 %
||T1||/||T2|| : 10.4861
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 | | 0.215439 |
| 2 2 | 1 1 | 27 | | 0.307099 |
| 3 3 | 1 1 | 34 | | 0.307099 |
| 5 5 | 1 1 | 41 | | 0.372437 |
| 6 6 | 1 1 | 55 | | 0.547352 |
| 7 7 | 1 1 | 62 | | 0.547352 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020916 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020523 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9549 %
Double Excitation Contribution (+/-): 0.2532 % / 0.7919 %
||T1||/||T2|| : 9.7306
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 | | -0.279434 |
| 3 3 | 1 1 | 34 | | 0.279434 |
| 6 6 | 1 1 | 55 | | -0.644333 |
| 7 7 | 1 1 | 62 | | 0.644333 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.030415 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.021735 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.021735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020446
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.993537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.993506 27.034685
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.243085064201210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1012 %
Double Excitation Contribution (+/-): 0.3244 % / 0.5743 %
||T1||/||T2|| : 10.5005
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 | | 0.215428 |
| 2 2 | 1 1 | 27 | | 0.307071 |
| 3 3 | 1 1 | 34 | | 0.307071 |
| 5 5 | 1 1 | 41 | | 0.372390 |
| 6 6 | 1 1 | 55 | | 0.547396 |
| 7 7 | 1 1 | 62 | | 0.547396 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020865 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020490 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018961
*******************************************************************************
--------------------------
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= 1.080583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3665616301 9.9746493526
2 0.9024500866 24.5569160355
3 1.0777906166 29.3281745654
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.870029857981763
@@ 2 2 -198.334141401504553
@@ 2 3 -198.158800871483521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8438 %
Double Excitation Contribution : 4.1562 %
||T1||/||T2|| : 4.8021
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 | | 0.948880 |
| 5 6 | 2 1 | 39 | | -0.228163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.104179 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057296 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9661 %
Double Excitation Contribution : 6.0339 %
||T1||/||T2|| : 3.9463
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 | | 0.218397 |
| 5 6 | 2 1 | 39 | | 0.930783 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074656 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.058487 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.067054 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056700 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059970 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.059327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193872
Printed all double excitations greater than 0.049128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4978 %
Double Excitation Contribution : 8.5022 %
||T1||/||T2|| : 3.2805
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 | | 0.947294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060072 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060372 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.171142 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.086612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058317
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= 1.077791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366563 9.974700
2 0.902447 24.556838
3 1.077790 29.328151
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.158801729888353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8438 %
Double Excitation Contribution : 4.1562 %
||T1||/||T2|| : 4.8021
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 | | 0.948881 |
| 5 6 | 2 1 | 39 | | -0.228159 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.104179 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057296 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9662 %
Double Excitation Contribution : 6.0338 %
||T1||/||T2|| : 3.9463
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 | | 0.218387 |
| 5 6 | 2 1 | 39 | | 0.930787 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074655 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.058487 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.067052 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056699 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059971 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.059324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193872
Printed all double excitations greater than 0.049127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4995 %
Double Excitation Contribution : 8.5005 %
||T1||/||T2|| : 3.2809
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 | | 0.947303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060067 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.060356 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.171127 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.086608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058311
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= 0.902447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366723 9.979040
2 0.902414 24.555938
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.334177350689743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8669 %
Double Excitation Contribution : 4.1331 %
||T1||/||T2|| : 4.8161
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 | | 0.949062 |
| 5 6 | 2 1 | 39 | | -0.227921 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.103702 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057115 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0418 %
Double Excitation Contribution : 5.9582 %
||T1||/||T2|| : 3.9729
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 | | 0.217922 |
| 5 6 | 2 1 | 39 | | 0.931331 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073878 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057777 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.066697 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056536 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.059536 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.058680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193950
Printed all double excitations greater than 0.048819
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367178 9.991410
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367177 9.991403
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.869414168168134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9271 %
Double Excitation Contribution : 4.0729 %
||T1||/||T2|| : 4.8531
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 | | 0.949526 |
| 5 6 | 2 1 | 39 | | -0.227333 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.102456 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056626 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.049163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040363
*******************************************************************************
--------------------------
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= 1.050161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3069821889 8.3534102865
2 0.8795292463 23.9332082450
3 1.0479205011 28.5153673762
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.929609299202667
@@ 2 2 -198.357062241753908
@@ 2 3 -198.188670986981293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.2331 % / 0.9546 %
||T1||/||T2|| : 9.1210
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 | | 0.957582 |
| 5 6 | 2 1 | 39 | | -0.252592 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043182 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027190 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2001 %
Double Excitation Contribution (+/-): 0.4400 % / 1.3600 %
||T1||/||T2|| : 7.3863
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 | | 0.220603 |
| 5 6 | 1 1 | 38 | | 0.241087 |
| 5 6 | 2 1 | 39 | | 0.927316 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034400 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034531 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.029143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0809 %
Double Excitation Contribution (+/-): 0.8186 % / 2.1004 %
||T1||/||T2|| : 5.7669
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 | | 0.945828 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059779 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.034285 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.087841 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.044873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034171
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= 1.047921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306982 8.353394
2 0.879523 23.933027
3 1.047910 28.515079
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.188681574886886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.2331 % / 0.9546 %
||T1||/||T2|| : 9.1210
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 | | 0.957583 |
| 5 6 | 2 1 | 39 | | -0.252588 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043182 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027190 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2000 %
Double Excitation Contribution (+/-): 0.4400 % / 1.3600 %
||T1||/||T2|| : 7.3862
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 | | 0.220586 |
| 5 6 | 1 1 | 38 | | 0.241079 |
| 5 6 | 2 1 | 39 | | 0.927322 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034400 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034532 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.029143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0810 %
Double Excitation Contribution (+/-): 0.8186 % / 2.1004 %
||T1||/||T2|| : 5.7670
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 | | 0.945832 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059779 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.034285 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.087840 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.044873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034170
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= 0.879523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307121 8.357178
2 0.879477 23.931777
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.357114852072755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8188 %
Double Excitation Contribution (+/-): 0.2321 % / 0.9491 %
||T1||/||T2|| : 9.1466
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 | | 0.957686 |
| 5 6 | 2 1 | 39 | | -0.252335 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.042984 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027113 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2216 %
Double Excitation Contribution (+/-): 0.4346 % / 1.3439 %
||T1||/||T2|| : 7.4316
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 | | 0.220356 |
| 5 6 | 1 1 | 38 | | 0.240571 |
| 5 6 | 2 1 | 39 | | 0.927640 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029528 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034201 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034356 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.028939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307566 8.369306
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307566 8.369307
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.929025096186166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8379 %
Double Excitation Contribution (+/-): 0.2294 % / 0.9327 %
||T1||/||T2|| : 9.2222
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 | | 0.957968 |
| 5 6 | 2 1 | 39 | | -0.251667 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.042361 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026872 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021561
*******************************************************************************
--------------------------
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= 1.080583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3665616301 9.9746493526
2 0.9024500866 24.5569160355
3 1.0777906166 29.3281745654
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.870029857981763
@@ 3 2 -198.334141401504553
@@ 3 3 -198.158800871483521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8438 %
Double Excitation Contribution : 4.1562 %
||T1||/||T2|| : 4.8021
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 | | 0.948880 |
| 5 7 | 2 1 | 42 | | -0.228163 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057296 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049384 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.104179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9661 %
Double Excitation Contribution : 6.0339 %
||T1||/||T2|| : 3.9463
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 | | 0.218397 |
| 5 7 | 2 1 | 42 | | 0.930783 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.058487 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074656 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.067054 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056700 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.059327 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193872
Printed all double excitations greater than 0.049128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4978 %
Double Excitation Contribution : 8.5022 %
||T1||/||T2|| : 3.2805
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 | | 0.947294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060072 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060372 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.171142 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.086612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191309
Printed all double excitations greater than 0.058317
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= 1.077791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366563 9.974700
2 0.902447 24.556838
3 1.077790 29.328151
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.158801729888324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8438 %
Double Excitation Contribution : 4.1562 %
||T1||/||T2|| : 4.8021
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 | | 0.948881 |
| 5 7 | 2 1 | 42 | | -0.228159 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057296 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049384 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.104179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9662 %
Double Excitation Contribution : 6.0338 %
||T1||/||T2|| : 3.9463
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 | | 0.218387 |
| 5 7 | 2 1 | 42 | | 0.930787 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.058487 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074655 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.067052 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056699 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.059324 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193872
Printed all double excitations greater than 0.049127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4995 %
Double Excitation Contribution : 8.5005 %
||T1||/||T2|| : 3.2809
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 | | 0.947303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060067 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.060356 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.171127 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.086608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191311
Printed all double excitations greater than 0.058311
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= 0.902447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366723 9.979040
2 0.902414 24.555938
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.334177350689714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8669 %
Double Excitation Contribution : 4.1331 %
||T1||/||T2|| : 4.8161
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 | | 0.949062 |
| 5 7 | 2 1 | 42 | | -0.227921 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057115 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049323 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.103702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0418 %
Double Excitation Contribution : 5.9582 %
||T1||/||T2|| : 3.9729
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 | | 0.217922 |
| 5 7 | 2 1 | 42 | | 0.931331 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057777 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073878 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.066697 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056536 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.058680 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.059536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193950
Printed all double excitations greater than 0.048819
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367178 9.991410
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367177 9.991403
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.869414168168134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9271 %
Double Excitation Contribution : 4.0729 %
||T1||/||T2|| : 4.8531
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 | | 0.949526 |
| 5 7 | 2 1 | 42 | | -0.227333 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056626 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.049163 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.102456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040363
*******************************************************************************
--------------------------
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= 1.050161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3069821889 8.3534102865
2 0.8795292463 23.9332082450
3 1.0479205011 28.5153673762
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.929609299202639
@@ 3 2 -198.357062241753908
@@ 3 3 -198.188670986981293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.2331 % / 0.9546 %
||T1||/||T2|| : 9.1210
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 | | 0.957582 |
| 5 7 | 2 1 | 42 | | -0.252592 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027190 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043182 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2001 %
Double Excitation Contribution (+/-): 0.4400 % / 1.3600 %
||T1||/||T2|| : 7.3863
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 | | 0.220603 |
| 5 7 | 1 1 | 41 | | 0.241087 |
| 5 7 | 2 1 | 42 | | 0.927316 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034400 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034531 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.029143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0809 %
Double Excitation Contribution (+/-): 0.8186 % / 2.1004 %
||T1||/||T2|| : 5.7669
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 | | 0.945828 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059779 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.034285 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.087841 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.044873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034171
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= 1.047921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306982 8.353394
2 0.879523 23.933027
3 1.047910 28.515079
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.188681574886886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.2331 % / 0.9546 %
||T1||/||T2|| : 9.1210
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 | | 0.957583 |
| 5 7 | 2 1 | 42 | | -0.252588 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027190 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043182 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2000 %
Double Excitation Contribution (+/-): 0.4400 % / 1.3600 %
||T1||/||T2|| : 7.3862
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 | | 0.220586 |
| 5 7 | 1 1 | 41 | | 0.241079 |
| 5 7 | 2 1 | 42 | | 0.927322 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034400 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034532 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.029143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0810 %
Double Excitation Contribution (+/-): 0.8186 % / 2.1004 %
||T1||/||T2|| : 5.7670
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 | | 0.945832 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059779 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.034285 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.087840 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.044873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034170
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= 0.879523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307121 8.357178
2 0.879477 23.931777
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.357114852072726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8188 %
Double Excitation Contribution (+/-): 0.2321 % / 0.9491 %
||T1||/||T2|| : 9.1466
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 | | 0.957686 |
| 5 7 | 2 1 | 42 | | -0.252335 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027113 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.042984 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2216 %
Double Excitation Contribution (+/-): 0.4346 % / 1.3439 %
||T1||/||T2|| : 7.4316
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 | | 0.220356 |
| 5 7 | 1 1 | 41 | | 0.240571 |
| 5 7 | 2 1 | 42 | | 0.927640 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029528 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034201 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034356 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.028939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026672
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307566 8.369306
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307566 8.369307
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.929025096186137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8379 %
Double Excitation Contribution (+/-): 0.2294 % / 0.9327 %
||T1||/||T2|| : 9.2222
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 | | 0.957968 |
| 5 7 | 2 1 | 42 | | -0.251667 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026872 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.042361 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021561
*******************************************************************************
--------------------------
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= 1.088333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7482485440 20.3608786163
2 1.0840105721 29.4974281664
3 1.0880203654 29.6065401913
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.488342944018200
@@ 4 2 -198.152580915908516
@@ 4 3 -198.148571122650083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3171 %
Double Excitation Contribution : 99.6829 %
||T1||/||T2|| : 0.0564
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 | | -0.038096 |
| 7 6 | 1 1 | 24 | | -0.038096 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913558 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206135 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206135 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.011262
Printed all double excitations greater than 0.199683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3231 %
Double Excitation Contribution : 3.6769 %
||T1||/||T2|| : 5.1183
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 | | 0.212040 |
| 3 2 | 1 1 | 7 | | -0.212040 |
| 6 7 | 1 1 | 31 | | 0.660028 |
| 7 6 | 1 1 | 24 | | -0.660028 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4553 %
Double Excitation Contribution : 4.5447 %
||T1||/||T2|| : 4.5830
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 | | 0.197729 |
| 3 2 | 1 1 | 7 | | 0.197729 |
| 6 7 | 1 1 | 31 | | 0.661339 |
| 7 6 | 1 1 | 24 | | 0.661339 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.053140 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043378 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043378 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.048744 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042637
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= 1.088020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748259 20.361162
2 1.084010 29.497418
3 1.088020 29.606532
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 -198.148571427524729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3171 %
Double Excitation Contribution : 99.6829 %
||T1||/||T2|| : 0.0564
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 | | -0.038097 |
| 7 6 | 1 1 | 24 | | -0.038097 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913558 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206135 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206135 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.011262
Printed all double excitations greater than 0.199683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3231 %
Double Excitation Contribution : 3.6769 %
||T1||/||T2|| : 5.1183
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 | | 0.212040 |
| 3 2 | 1 1 | 7 | | -0.212040 |
| 6 7 | 1 1 | 31 | | 0.660028 |
| 7 6 | 1 1 | 24 | | -0.660028 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4553 %
Double Excitation Contribution : 4.5447 %
||T1||/||T2|| : 4.5830
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 | | 0.197729 |
| 3 2 | 1 1 | 7 | | 0.197729 |
| 6 7 | 1 1 | 31 | | 0.661338 |
| 7 6 | 1 1 | 24 | | 0.661338 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.053142 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043378 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043378 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.048744 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042637
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= 1.084010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748392 20.364790
2 1.084005 29.497285
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.152586182301917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3173 %
Double Excitation Contribution : 99.6827 %
||T1||/||T2|| : 0.0564
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 | | -0.038108 |
| 7 6 | 1 1 | 24 | | -0.038108 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.913532 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.206148 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.206148 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.240513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.011265
Printed all double excitations greater than 0.199682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3231 %
Double Excitation Contribution : 3.6769 %
||T1||/||T2|| : 5.1183
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 | | 0.212040 |
| 3 2 | 1 1 | 7 | | -0.212040 |
| 6 7 | 1 1 | 31 | | 0.660028 |
| 7 6 | 1 1 | 24 | | -0.660028 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047873 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758697 20.645201
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.758697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758404 20.637222
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.758404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758412 20.637450
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.478179136348928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3413 %
Double Excitation Contribution : 99.6587 %
||T1||/||T2|| : 0.0585
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 | | -0.039608 |
| 7 6 | 1 1 | 24 | | -0.039608 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.910933 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.207264 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.207264 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.247081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.011684
Printed all double excitations greater than 0.199658
*******************************************************************************
--------------------------
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= 1.084906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7145981330 19.4452043530
2 1.0550699179 28.7099129042
3 1.0848203784 29.5194641144
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.521993355048380
@@ 4 2 -198.181521570161408
@@ 4 3 -198.151771109694437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0629 %
Double Excitation Contribution (+/-): 0.2112 % / 98.7259 %
||T1||/||T2|| : 0.1036
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 | | 0.069756 |
| 7 6 | 1 1 | 24 | | -0.069756 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923822 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205602 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.020619
Printed all double excitations greater than 0.198934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9538 %
Double Excitation Contribution (+/-): 0.2535 % / 0.7927 %
||T1||/||T2|| : 9.7254
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 | | 0.279470 |
| 3 2 | 1 1 | 7 | | 0.279470 |
| 6 7 | 1 1 | 31 | | 0.644313 |
| 7 6 | 1 1 | 24 | | 0.644313 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021749 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5695 %
Double Excitation Contribution (+/-): 0.3188 % / 1.1116 %
||T1||/||T2|| : 8.3010
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 | | -0.221628 |
| 3 2 | 1 1 | 7 | | 0.221628 |
| 6 7 | 1 1 | 31 | | -0.665361 |
| 7 6 | 1 1 | 24 | | 0.665361 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.026012 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023995 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023920
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= 1.084820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.714601 19.445290
2 1.055070 28.709909
3 1.084820 29.519460
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.151771278517572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0629 %
Double Excitation Contribution (+/-): 0.2112 % / 98.7259 %
||T1||/||T2|| : 0.1037
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 | | 0.069757 |
| 7 6 | 1 1 | 24 | | -0.069757 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923821 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205602 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.020620
Printed all double excitations greater than 0.198934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9538 %
Double Excitation Contribution (+/-): 0.2535 % / 0.7927 %
||T1||/||T2|| : 9.7254
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 | | 0.279470 |
| 3 2 | 1 1 | 7 | | 0.279470 |
| 6 7 | 1 1 | 31 | | 0.644313 |
| 7 6 | 1 1 | 24 | | 0.644313 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021749 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5695 %
Double Excitation Contribution (+/-): 0.3188 % / 1.1116 %
||T1||/||T2|| : 8.3010
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 | | -0.221628 |
| 3 2 | 1 1 | 7 | | 0.221628 |
| 6 7 | 1 1 | 31 | | -0.665361 |
| 7 6 | 1 1 | 24 | | 0.665361 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.026012 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023995 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023920
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= 1.055070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.715687 19.474832
2 1.055050 28.709364
Converged root to diff. 0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.181541755792040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0708 %
Double Excitation Contribution (+/-): 0.2111 % / 98.7181 %
||T1||/||T2|| : 0.1040
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 | | 0.070035 |
| 7 6 | 1 1 | 24 | | -0.070035 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.923533 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.205757 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.205757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.020696
Printed all double excitations greater than 0.198926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9550 %
Double Excitation Contribution (+/-): 0.2532 % / 0.7918 %
||T1||/||T2|| : 9.7310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.279434 |
| 3 2 | 1 1 | 7 | | 0.279434 |
| 6 7 | 1 1 | 31 | | 0.644333 |
| 7 6 | 1 1 | 24 | | 0.644333 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.021738 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.021738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020445
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.726986 19.782308
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.726986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.726640 19.772892
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.726640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.726651 19.773179
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.509940512135614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1578 %
Double Excitation Contribution (+/-): 0.2104 % / 98.6318 %
||T1||/||T2|| : 0.1082
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 | | 0.073013 |
| 7 6 | 1 1 | 24 | | -0.073013 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.920691 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.207141 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.207141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.021520
Printed all double excitations greater than 0.198839
*******************************************************************************
--------------------------
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= 1.022944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7651699437 20.8213333249
2 0.9343970687 25.4262376420
3 1.0206987741 27.7746265037
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.471421544320549
@@ 5 2 -198.302194419320898
@@ 5 3 -198.215892713991849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6420 %
Double Excitation Contribution : 4.3580 %
||T1||/||T2|| : 4.6847
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 | | 0.243231 |
| 3 7 | 1 1 | 63 | | 0.243231 |
| 5 1 | 1 2 | 15 | | 0.895500 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100303 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution : 4.6431 %
||T1||/||T2|| : 4.5318
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 | | 0.686961 |
| 3 7 | 1 1 | 63 | | -0.686961 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.057059 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.057059 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068333 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2439 %
Double Excitation Contribution : 6.7561 %
||T1||/||T2|| : 3.7150
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 | | 0.603370 |
| 3 7 | 1 1 | 63 | | 0.603370 |
| 5 1 | 1 2 | 15 | | -0.333116 |
| 5 1 | 2 2 | 16 | | -0.245326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.065623 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.065623 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054542 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062506 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062506 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.057920 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052457 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.057920 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193126
Printed all double excitations greater than 0.051985
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= 1.020699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765174 20.821431
2 0.934394 25.426156
3 1.020696 27.774540
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.215895890174238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6420 %
Double Excitation Contribution : 4.3580 %
||T1||/||T2|| : 4.6847
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 | | 0.243242 |
| 3 7 | 1 1 | 63 | | 0.243242 |
| 5 1 | 1 2 | 15 | | 0.895494 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100302 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution : 4.6431 %
||T1||/||T2|| : 4.5318
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 | | 0.686961 |
| 3 7 | 1 1 | 63 | | -0.686961 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.057059 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.057059 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068333 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2439 %
Double Excitation Contribution : 6.7561 %
||T1||/||T2|| : 3.7150
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 | | 0.603370 |
| 3 7 | 1 1 | 63 | | 0.603370 |
| 5 1 | 1 2 | 15 | | -0.333116 |
| 5 1 | 2 2 | 16 | | -0.245326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.065623 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.065623 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.054542 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062506 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.062506 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.057920 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052457 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.057920 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193126
Printed all double excitations greater than 0.051985
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= 0.934394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765333 20.825761
2 0.934345 25.424819
Converged root to diff. 0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.302246549042962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
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 | | 0.243728 |
| 3 7 | 1 1 | 63 | | 0.243728 |
| 5 1 | 1 2 | 15 | | 0.895302 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.100114 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3878 %
Double Excitation Contribution : 4.6122 %
||T1||/||T2|| : 4.5477
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 | | 0.687078 |
| 3 7 | 1 1 | 63 | | -0.687078 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.056885 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.056885 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068132 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195333
Printed all double excitations greater than 0.042952
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765626 20.833749
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.765626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765626 20.833737
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.470965714328798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6756 %
Double Excitation Contribution : 4.3244 %
||T1||/||T2|| : 4.7037
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 | | 0.244652 |
| 3 7 | 1 1 | 63 | | 0.244652 |
| 5 1 | 1 2 | 15 | | 0.894926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.099768 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.064287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.041591
*******************************************************************************
--------------------------
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= 0.909222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5763695349 15.6838128612
2 0.8713270513 23.7100151656
3 0.8983575842 24.4455533828
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.660221953149488
@@ 5 2 -198.365264436749840
@@ 5 3 -198.338233903811101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2607 %
Double Excitation Contribution (+/-): 0.1537 % / 0.5856 %
||T1||/||T2|| : 11.5872
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 | | 0.951635 |
| 5 1 | 2 2 | 16 | | -0.277721 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004081 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008820 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011096 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007573 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004478 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007816 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004484 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012105 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006343 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006132 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006132 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015972 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010068 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008714 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008714 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014347 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007870 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004306 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004306 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009487 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006114 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007344 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003623 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007816 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010615 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006743 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005577 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007772 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009888 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003862 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004617 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005577 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004459 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007772 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009888 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003862 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004617 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003591 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 |
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008898 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004929 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004084 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004929 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004084 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009147 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003505 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005035 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004392 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003570 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010155 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013556 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003918 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003505 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005035 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004392 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003570 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010155 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013556 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003918 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009218 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004656 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004157 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010066 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006576 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003708 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006934 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005674 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006863 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008146 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005267 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004479 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004271 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004271 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009218 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004656 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004157 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010066 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006576 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003708 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006934 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005674 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006863 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008146 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005267 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004271 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004479 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8692 %
Double Excitation Contribution (+/-): 0.4115 % / 2.7193 %
||T1||/||T2|| : 5.5624
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 | | 0.676532 |
| 3 7 | 1 1 | 63 | | 0.676532 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.093773 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.093773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6602 %
Double Excitation Contribution (+/-): 0.3686 % / 19.9712 %
||T1||/||T2|| : 1.9790
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 | | -0.627279 |
| 3 7 | 1 1 | 63 | | 0.627279 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.291653 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.291653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.178505
Printed all double excitations greater than 0.090199
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= 0.898358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576377 15.684017
2 0.871327 23.710001
3 0.898465 24.448468
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= 0.898465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576377 15.684015
2 0.871327 23.710006
3 0.898464 24.448463
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.338126991416942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2607 %
Double Excitation Contribution (+/-): 0.1537 % / 0.5856 %
||T1||/||T2|| : 11.5871
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 | | 0.951635 |
| 5 1 | 2 2 | 16 | | -0.277721 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004081 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008820 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011096 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007573 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004478 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007816 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004484 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012105 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006343 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006132 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006132 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015972 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010068 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008714 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008714 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014346 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007870 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004306 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004306 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009487 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006114 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007344 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003623 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007816 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010615 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006743 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005577 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007772 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009888 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003862 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004616 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005577 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004459 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007772 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009888 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003862 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004616 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003591 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 |
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008898 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004929 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004084 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004929 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004084 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009147 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003505 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005036 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004392 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003570 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010155 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013556 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003918 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003505 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005036 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004392 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003570 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010155 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013556 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003918 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009218 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004656 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004157 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010066 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006576 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003708 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006935 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005674 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006863 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008146 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005267 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004479 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004271 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004271 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009218 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004656 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004157 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010066 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006576 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003708 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006935 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005674 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006863 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008146 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005267 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004271 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004479 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8707 %
Double Excitation Contribution (+/-): 0.4112 % / 2.7181 %
||T1||/||T2|| : 5.5638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.676539 |
| 3 7 | 1 1 | 63 | | 0.676539 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.093753 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.093753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9340 %
Double Excitation Contribution (+/-): 0.3686 % / 19.6974 %
||T1||/||T2|| : 1.9959
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 | | -0.628338 |
| 3 7 | 1 1 | 63 | | 0.628338 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.289535 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.289535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.178812
Printed all double excitations greater than 0.089590
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= 0.871327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576413 15.684987
2 0.871356 23.710792
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.365235873283240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2612 %
Double Excitation Contribution (+/-): 0.1536 % / 0.5852 %
||T1||/||T2|| : 11.5911
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 | | 0.951643 |
| 5 1 | 2 2 | 16 | | -0.277702 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004080 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008817 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011091 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007572 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004476 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007813 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004483 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012103 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006342 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006129 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006129 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015962 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010063 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006588 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003695 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008709 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008709 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014342 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007867 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004304 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004304 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009485 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006113 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007343 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003622 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003871 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007813 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010612 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006741 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005575 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007766 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009881 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003859 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004614 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003480 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005575 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004458 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007766 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009881 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003859 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004614 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003480 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005539 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003590 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005147 |
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005539 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008894 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004928 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004233 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004083 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004928 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004233 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004083 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009143 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003502 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005033 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004393 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004346 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003569 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010150 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013551 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003917 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003502 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005033 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004393 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004346 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003569 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010150 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013551 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003917 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009214 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004655 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004156 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003642 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010061 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006571 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004298 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003707 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006917 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005668 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006859 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008143 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005265 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004478 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004269 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004269 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009214 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004655 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004156 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003642 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010061 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006571 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004298 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003707 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006917 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005668 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006859 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008143 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005265 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004269 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004478 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.003438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9357 %
Double Excitation Contribution (+/-): 0.4107 % / 2.6536 %
||T1||/||T2|| : 5.6244
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 | | 0.676738 |
| 3 7 | 1 1 | 63 | | 0.676738 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.092240 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.092240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035010
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576739 15.693854
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576738 15.693849
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 -198.659853127754218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2655 %
Double Excitation Contribution (+/-): 0.1529 % / 0.5816 %
||T1||/||T2|| : 11.6253
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 | | 0.951705 |
| 5 1 | 2 2 | 16 | | -0.277540 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004077 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008785 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011050 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007566 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004468 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007796 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004471 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012084 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006331 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006113 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006113 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015855 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010034 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006580 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.003696 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008665 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008665 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014298 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007837 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004289 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004289 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009461 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.006108 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.007337 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003618 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003870 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007796 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010582 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006729 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005564 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007719 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009826 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003843 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004597 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003475 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005564 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004450 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007719 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009826 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003843 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004597 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003475 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003533 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005536 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003581 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005143 |
| 2 1 6 1 | 7 1 1 2 | 62 14 | (+) 959 | -0.003452 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003533 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005536 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.008856 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004925 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004230 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004073 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003433 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004925 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004230 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004073 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003433 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009129 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003480 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005014 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004396 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004342 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003565 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010106 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013516 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003907 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003480 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005014 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004396 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004342 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003565 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010106 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013516 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003907 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009148 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.004631 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004145 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003637 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009994 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006533 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004279 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003701 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.006824 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005609 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006822 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008124 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005255 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004427 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004243 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004243 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009148 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.004631 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004145 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003637 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009994 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006533 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004279 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003701 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.006824 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005609 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006822 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008124 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005255 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004243 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004427 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003428
*******************************************************************************
--------------------------
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= 1.005676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6139224458 16.7056795485
2 0.8068239886 21.9547975428
3 1.0052547605 27.3543735181
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.622669042231081
@@ 6 2 -198.429767499487070
@@ 6 3 -198.231336727508932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2429 %
Double Excitation Contribution : 9.7571 %
||T1||/||T2|| : 3.0412
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 | | 0.919731 |
| 5 2 | 2 1 | 16 | | -0.224799 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090627 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.212114 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075160 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.065261 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189993
Printed all double excitations greater than 0.062473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1057 %
Double Excitation Contribution : 4.8943 %
||T1||/||T2|| : 4.4082
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 | | 0.965454 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080838 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052502 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059133 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053931 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045556 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.063342 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3028 %
Double Excitation Contribution : 5.6972 %
||T1||/||T2|| : 4.0685
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 | | 0.948848 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.067950 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.075995 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.048018 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.068025 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059888 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.005255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613923 16.705695
2 0.806823 21.954776
3 1.005254 27.354360
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.231337206275867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2429 %
Double Excitation Contribution : 9.7571 %
||T1||/||T2|| : 3.0412
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 | | 0.919731 |
| 5 2 | 2 1 | 16 | | -0.224799 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090627 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.212114 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075160 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.065261 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189993
Printed all double excitations greater than 0.062473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1057 %
Double Excitation Contribution : 4.8943 %
||T1||/||T2|| : 4.4082
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 | | 0.965454 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080838 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052502 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059133 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053931 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045556 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.063342 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3028 %
Double Excitation Contribution : 5.6972 %
||T1||/||T2|| : 4.0685
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 | | 0.948848 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.067950 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.075995 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.048018 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.068025 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059888 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
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= 0.806823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614230 16.714048
2 0.806630 21.949520
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= 0.806630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614230 16.714055
2 0.806630 21.949511
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 -198.429961760457189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3722 %
Double Excitation Contribution : 9.6278 %
||T1||/||T2|| : 3.0637
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 | | 0.920468 |
| 5 2 | 2 1 | 16 | | -0.224656 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.090127 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.210045 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075003 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.064744 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.082175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.190129
Printed all double excitations greater than 0.062058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1588 %
Double Excitation Contribution : 4.8412 %
||T1||/||T2|| : 4.4335
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 | | 0.965719 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.080268 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.052301 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.058708 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.053506 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.045145 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062898 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195099
Printed all double excitations greater than 0.044006
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614511 16.721704
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614511 16.721695
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.622080474095583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4857 %
Double Excitation Contribution : 9.5143 %
||T1||/||T2|| : 3.0839
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 | | 0.921110 |
| 5 2 | 2 1 | 16 | | -0.224551 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.089669 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.208206 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.074858 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.064283 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.081686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061690
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.995250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5728157036 15.5871081917
2 0.7869687591 21.4145092660
3 0.9952737619 27.0827767300
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.663775784472762
@@ 6 2 -198.449622728923600
@@ 6 3 -198.241317726124350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0399 %
Double Excitation Contribution (+/-): 0.2328 % / 1.7274 %
||T1||/||T2|| : 7.0723
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 | | 0.954248 |
| 5 2 | 2 1 | 16 | | -0.247806 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.042001 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.080950 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029762 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4641 %
Double Excitation Contribution (+/-): 0.4398 % / 1.0961 %
||T1||/||T2|| : 8.0068
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 | | 0.980266 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040578 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025860 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035580 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028975 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.4079 % / 1.6485 %
||T1||/||T2|| : 6.9015
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 | | 0.960956 |
| 5 2 | 2 1 | 16 | | -0.220657 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.032879 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029412 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044783 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.044515 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028680
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= 0.995274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572816 15.587109
2 0.786969 21.414511
3 0.995274 27.082778
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.241317662594895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0399 %
Double Excitation Contribution (+/-): 0.2328 % / 1.7274 %
||T1||/||T2|| : 7.0723
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 | | 0.954248 |
| 5 2 | 2 1 | 16 | | -0.247806 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.042001 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.080950 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029762 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4641 %
Double Excitation Contribution (+/-): 0.4398 % / 1.0961 %
||T1||/||T2|| : 8.0068
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 | | 0.980266 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040578 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025860 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035580 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028975 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.4079 % / 1.6485 %
||T1||/||T2|| : 6.9015
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 | | 0.960956 |
| 5 2 | 2 1 | 16 | | -0.220657 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.032879 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029412 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044783 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.044515 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.033499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028680
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= 0.786969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573044 15.593327
2 0.786751 21.408582
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= 0.786751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573044 15.593323
2 0.786750 21.408565
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.449841190924190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0664 %
Double Excitation Contribution (+/-): 0.2314 % / 1.7021 %
||T1||/||T2|| : 7.1216
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 | | 0.954467 |
| 5 2 | 2 1 | 16 | | -0.247474 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041743 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.079979 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029511 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.038159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4827 %
Double Excitation Contribution (+/-): 0.4344 % / 1.0829 %
||T1||/||T2|| : 8.0566
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 | | 0.980362 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.040298 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.025756 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035305 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028740 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573269 15.599430
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573269 15.599434
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 -198.663322817968606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0909 %
Double Excitation Contribution (+/-): 0.2302 % / 1.6788 %
||T1||/||T2|| : 7.1681
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 | | 0.954667 |
| 5 2 | 2 1 | 16 | | -0.247175 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.041492 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.079069 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.029293 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.037879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027634
*******************************************************************************
--------------------------
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= 1.005676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6139224458 16.7056795485
2 0.8068239886 21.9547975428
3 1.0052547605 27.3543735181
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.622669042231081
@@ 7 2 -198.429767499487070
@@ 7 3 -198.231336727508932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2429 %
Double Excitation Contribution : 9.7571 %
||T1||/||T2|| : 3.0412
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 | | 0.919731 |
| 5 3 | 2 1 | 19 | | -0.224799 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090627 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075160 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.212114 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.065261 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189993
Printed all double excitations greater than 0.062473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1057 %
Double Excitation Contribution : 4.8943 %
||T1||/||T2|| : 4.4082
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 | | 0.965454 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080838 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052502 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059133 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045556 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053931 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046967 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.063342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3028 %
Double Excitation Contribution : 5.6972 %
||T1||/||T2|| : 4.0685
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 | | 0.948848 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.067950 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.048018 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.075995 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.068025 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049981 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.005255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613923 16.705695
2 0.806823 21.954776
3 1.005254 27.354360
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.231337206275867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2429 %
Double Excitation Contribution : 9.7571 %
||T1||/||T2|| : 3.0412
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 | | 0.919731 |
| 5 3 | 2 1 | 19 | | -0.224799 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090627 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075160 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.212114 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.065261 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189993
Printed all double excitations greater than 0.062473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1057 %
Double Excitation Contribution : 4.8943 %
||T1||/||T2|| : 4.4082
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 | | 0.965454 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080838 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052502 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059133 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045556 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053931 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046967 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.063342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3028 %
Double Excitation Contribution : 5.6972 %
||T1||/||T2|| : 4.0685
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 | | 0.948848 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.067950 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.048018 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.075995 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.068025 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049981 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
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= 0.806823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614230 16.714048
2 0.806630 21.949520
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= 0.806630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614230 16.714055
2 0.806630 21.949511
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 -198.429961760457189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3722 %
Double Excitation Contribution : 9.6278 %
||T1||/||T2|| : 3.0637
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 | | 0.920468 |
| 5 3 | 2 1 | 19 | | -0.224656 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.090127 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075003 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.210045 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.064744 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.082175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.190129
Printed all double excitations greater than 0.062058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1588 %
Double Excitation Contribution : 4.8412 %
||T1||/||T2|| : 4.4335
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 | | 0.965719 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.080268 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.052301 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.058708 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.045145 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.053506 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046559 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195099
Printed all double excitations greater than 0.044006
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614511 16.721704
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614511 16.721695
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.622080474095583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4857 %
Double Excitation Contribution : 9.5143 %
||T1||/||T2|| : 3.0839
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 | | 0.921110 |
| 5 3 | 2 1 | 19 | | -0.224551 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.089669 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.074858 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.208206 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.064283 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.081686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190248
Printed all double excitations greater than 0.061690
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.995250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5728157036 15.5871081917
2 0.7869687591 21.4145092660
3 0.9952737619 27.0827767300
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.663775784472762
@@ 7 2 -198.449622728923572
@@ 7 3 -198.241317726124322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0399 %
Double Excitation Contribution (+/-): 0.2328 % / 1.7274 %
||T1||/||T2|| : 7.0723
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 | | 0.954248 |
| 5 3 | 2 1 | 19 | | -0.247806 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.042001 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.080950 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038473 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4641 %
Double Excitation Contribution (+/-): 0.4398 % / 1.0961 %
||T1||/||T2|| : 8.0068
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 | | 0.980266 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040578 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025860 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035580 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028975 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.4079 % / 1.6485 %
||T1||/||T2|| : 6.9015
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 | | 0.960956 |
| 5 3 | 2 1 | 19 | | -0.220657 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.032879 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029412 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044783 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.044515 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028680
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= 0.995274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572816 15.587109
2 0.786969 21.414511
3 0.995274 27.082778
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.241317662594895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0399 %
Double Excitation Contribution (+/-): 0.2328 % / 1.7274 %
||T1||/||T2|| : 7.0723
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 | | 0.954248 |
| 5 3 | 2 1 | 19 | | -0.247806 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.042001 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.080950 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038473 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4641 %
Double Excitation Contribution (+/-): 0.4398 % / 1.0961 %
||T1||/||T2|| : 8.0068
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 | | 0.980266 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040578 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025860 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035580 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028975 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.4079 % / 1.6485 %
||T1||/||T2|| : 6.9015
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 | | 0.960956 |
| 5 3 | 2 1 | 19 | | -0.220657 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.032879 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029412 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044783 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.044515 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.033499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028680
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= 0.786969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573044 15.593327
2 0.786751 21.408582
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= 0.786751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573044 15.593323
2 0.786750 21.408565
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.449841190924190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0664 %
Double Excitation Contribution (+/-): 0.2314 % / 1.7021 %
||T1||/||T2|| : 7.1216
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 | | 0.954467 |
| 5 3 | 2 1 | 19 | | -0.247474 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041743 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.079979 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.038159 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4827 %
Double Excitation Contribution (+/-): 0.4344 % / 1.0829 %
||T1||/||T2|| : 8.0566
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 | | 0.980362 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.040298 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.025756 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035305 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028740 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573269 15.599430
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573269 15.599434
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 -198.663322817968606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0909 %
Double Excitation Contribution (+/-): 0.2302 % / 1.6788 %
||T1||/||T2|| : 7.1681
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 | | 0.954667 |
| 5 3 | 2 1 | 19 | | -0.247175 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.041492 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.079069 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.037879 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.029293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027634
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.048196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8986643918 24.4539020402
2 0.9344131400 25.4266749625
3 0.9403865639 25.5892200953
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.337927096287984
@@ 8 2 -198.302178348088688
@@ 8 3 -198.296204924188885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9413 %
Double Excitation Contribution : 87.0587 %
||T1||/||T2|| : 0.3856
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 | | 0.253991 |
| 3 6 | 1 1 | 24 | | -0.253991 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.621034 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.621034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.071948
Printed all double excitations greater than 0.186611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3477 %
Double Excitation Contribution : 4.6523 %
||T1||/||T2|| : 4.5271
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 | | 0.686926 |
| 3 6 | 1 1 | 24 | | 0.686926 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.057107 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.057107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4769 %
Double Excitation Contribution : 15.5231 %
||T1||/||T2|| : 2.3328
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 | | -0.645194 |
| 3 6 | 1 1 | 24 | | 0.645194 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.234184 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.234184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.183823
Printed all double excitations greater than 0.078799
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= 0.940387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900702 24.509351
2 0.934347 25.424876
3 0.940649 25.596356
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= 0.940649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900697 24.509221
2 0.934347 25.424885
3 0.940648 25.596342
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.295943200483265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4056 %
Double Excitation Contribution : 85.5944 %
||T1||/||T2|| : 0.4102
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 | | 0.267975 |
| 3 6 | 1 1 | 24 | | -0.267975 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.615407 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.615407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.075910
Printed all double excitations greater than 0.185034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3857 %
Double Excitation Contribution : 4.6143 %
||T1||/||T2|| : 4.5466
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 | | 0.687070 |
| 3 6 | 1 1 | 24 | | 0.687070 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.056906 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.056906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2501 %
Double Excitation Contribution : 16.7499 %
||T1||/||T2|| : 2.2294
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 | | -0.640433 |
| 3 6 | 1 1 | 24 | | 0.640433 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.246395 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.246395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.182483
Printed all double excitations greater than 0.081853
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= 0.934347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900814 24.512392
2 0.934339 25.424670
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.302252041078845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4933 %
Double Excitation Contribution : 85.5067 %
||T1||/||T2|| : 0.4117
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 | | 0.268790 |
| 3 6 | 1 1 | 24 | | -0.268790 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.615067 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.615067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.076140
Printed all double excitations greater than 0.184940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3857 %
Double Excitation Contribution : 4.6143 %
||T1||/||T2|| : 4.5466
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 | | 0.687070 |
| 3 6 | 1 1 | 24 | | 0.687070 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.056906 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.056906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042962
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.900814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901423 24.528954
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901412 24.528662
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.335179701225059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9811 %
Double Excitation Contribution : 85.0189 %
||T1||/||T2|| : 0.4198
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 | | 0.273274 |
| 3 6 | 1 1 | 24 | | -0.273274 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.613180 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.613180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.077411
Printed all double excitations greater than 0.184411
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.052039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8968028630 24.4032472668
2 0.9237007639 25.1351763809
3 0.9343208249 25.4241629417
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.339788625014904
@@ 8 2 -198.312890724178573
@@ 8 3 -198.302270663155412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6183 %
Double Excitation Contribution (+/-): 0.3665 % / 24.0152 %
||T1||/||T2|| : 1.7611
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 | | 0.611393 |
| 3 6 | 1 1 | 24 | | 0.611393 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.321350 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.321350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.173918
Printed all double excitations greater than 0.098756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6970 %
Double Excitation Contribution (+/-): 0.3142 % / 16.9889 %
||T1||/||T2|| : 2.1862
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 | | 0.633246 |
| 3 6 | 1 1 | 24 | | 0.633246 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.270850 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.270850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.181876
Printed all double excitations greater than 0.083194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3165 %
Double Excitation Contribution (+/-): 0.4568 % / 1.2267 %
||T1||/||T2|| : 7.6420
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 | | 0.696949 |
| 3 6 | 1 1 | 24 | | -0.696949 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.029085 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025950
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.934321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898104 24.438641
2 0.924876 25.167160
3 0.934272 25.422838
Converged root to diff. 0.000049 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.302319365433817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0047 %
Double Excitation Contribution (+/-): 0.3682 % / 20.6271 %
||T1||/||T2|| : 1.9398
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 | | 0.624731 |
| 3 6 | 1 1 | 24 | | 0.624731 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.296667 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.296667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.177769
Printed all double excitations greater than 0.091641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9032 %
Double Excitation Contribution (+/-): 0.3055 % / 19.7913 %
||T1||/||T2|| : 1.9940
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 | | 0.622073 |
| 3 6 | 1 1 | 24 | | 0.622073 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.293399 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.293399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.178777
Printed all double excitations greater than 0.089659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3382 %
Double Excitation Contribution (+/-): 0.4516 % / 1.2102 %
||T1||/||T2|| : 7.6926
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 | | 0.697035 |
| 3 6 | 1 1 | 24 | | -0.697035 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.028972 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.028972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025782
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= 0.924876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898201 24.441299
2 0.924974 25.169817
Converged root to diff. -0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.311617709835815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2506 %
Double Excitation Contribution (+/-): 0.3683 % / 20.3811 %
||T1||/||T2|| : 1.9543
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 | | 0.625688 |
| 3 6 | 1 1 | 24 | | 0.625688 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.294796 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.294796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.178046
Printed all double excitations greater than 0.091103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6732 %
Double Excitation Contribution (+/-): 0.3048 % / 20.0220 %
||T1||/||T2|| : 1.9798
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 | | 0.621147 |
| 3 6 | 1 1 | 24 | | 0.621147 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.295178 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.295178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.178520
Printed all double excitations greater than 0.090171
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898468 24.448550
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898467 24.448538
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.338124221769107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9314 %
Double Excitation Contribution (+/-): 0.3685 % / 19.7000 %
||T1||/||T2|| : 1.9957
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 | | 0.628327 |
| 3 6 | 1 1 | 24 | | 0.628327 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.289563 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.289563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.178809
Printed all double excitations greater than 0.089596
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7194867902
Total MP2 energy: -199.2176107587
Total CC2 energy: -199.2215250265
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0846473 | 29.51475 | 238052.557 | 97.05 |
| ^1Ag | 2 | 1.1143796 | 30.32381 | 244578.039 | 96.16 |
| ^1Ag | 3 | 1.1454522 | 31.16934 | 251397.688 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9951866 | 27.08040 | 218418.202 | 99.32 |
| ^3Ag | 2 | 1.0537347 | 28.67358 | 231268.022 | 99.08 |
| ^3Ag | 3 | 1.0675882 | 29.05055 | 234308.523 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3691637 | 10.04546 | 81022.072 | 97.19 |
| ^1B3u | 2 | 0.8992645 | 24.47023 | 197365.741 | 95.88 |
| ^1B3u | 3 | 1.0744252 | 29.23660 | 235809.072 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3104786 | 8.44855 | 68142.183 | 99.12 |
| ^3B3u | 2 | 0.8776056 | 23.88086 | 192612.158 | 98.65 |
| ^3B3u | 3 | 1.0449080 | 28.43339 | 229330.785 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3691637 | 10.04546 | 81022.072 | 97.19 |
| ^1B2u | 2 | 0.8992645 | 24.47023 | 197365.741 | 95.88 |
| ^1B2u | 3 | 1.0744252 | 29.23660 | 235809.072 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3104786 | 8.44855 | 68142.183 | 99.12 |
| ^3B2u | 2 | 0.8776056 | 23.88086 | 192612.158 | 98.65 |
| ^3B2u | 3 | 1.0449080 | 28.43339 | 229330.785 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0810495 | 29.41685 | 237262.938 | 97.00 |
| ^1B1g | 2 | 1.0846470 | 29.51475 | 238052.508 | 96.72 |
| ^1B1g | 3 | 1.1963897 | 32.55542 | 262577.185 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0537340 | 28.67356 | 231267.881 | 99.08 |
| ^3B1g | 2 | 1.0820654 | 29.44450 | 237485.903 | 98.86 |
| ^3B1g | 3 | 1.1859992 | 32.27268 | 260296.742 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7708249 | 20.97521 | 169176.519 | 97.07 |
| ^1B1u | 2 | 0.9304827 | 25.31972 | 204217.347 | 96.62 |
| ^1B1u | 3 | 1.0127068 | 27.55715 | 222263.457 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5854899 | 15.93199 | 128500.177 | 99.45 |
| ^3B1u | 2 | 0.8722694 | 23.73566 | 191441.012 | 99.04 |
| ^3B1u | 3 | 0.9074626 | 24.69331 | 199165.012 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6301793 | 17.14805 | 138308.375 | 95.98 |
| ^1B2g | 2 | 0.8012770 | 21.80386 | 175859.969 | 96.30 |
| ^1B2g | 3 | 1.0042912 | 27.32815 | 220416.442 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5811681 | 15.81439 | 127551.652 | 98.90 |
| ^3B2g | 2 | 0.7817127 | 21.27149 | 171566.113 | 98.73 |
| ^3B2g | 3 | 0.9955808 | 27.09113 | 218504.721 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6301793 | 17.14805 | 138308.375 | 95.98 |
| ^1B3g | 2 | 0.8012770 | 21.80386 | 175859.969 | 96.30 |
| ^1B3g | 3 | 1.0042912 | 27.32815 | 220416.442 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5811681 | 15.81439 | 127551.652 | 98.90 |
| ^3B3g | 2 | 0.7817127 | 21.27149 | 171566.113 | 98.73 |
| ^3B3g | 3 | 0.9955808 | 27.09113 | 218504.721 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9304107 | 25.31776 | 204201.537 | 96.76 |
| ^1Au | 2 | 0.9304829 | 25.31973 | 204217.392 | 96.62 |
| ^1Au | 3 | 1.3494694 | 36.72093 | 296174.288 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9074650 | 24.69338 | 199165.535 | 98.86 |
| ^3Au | 2 | 0.9312504 | 25.34061 | 204385.845 | 98.74 |
| ^3Au | 3 | 1.3363076 | 36.36278 | 293285.610 | 97.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1368777582
2 ^1Ag -198.1071454730
3 ^1Ag -198.0760728691
1 ^3Ag -198.2263384619
2 ^3Ag -198.1677903733
3 ^3Ag -198.1539368317
1 ^1B3u -198.8523612984
2 ^1B3u -198.3222605355
3 ^1B3u -198.1470998272
1 ^3B3u -198.9110463923
2 ^3B3u -198.3439194521
3 ^3B3u -198.1766170749
1 ^1B2u -198.8523612984
2 ^1B2u -198.3222605355
3 ^1B2u -198.1470998272
1 ^3B2u -198.9110463923
2 ^3B2u -198.3439194521
3 ^3B2u -198.1766170749
1 ^1B1g -198.1404755289
2 ^1B1g -198.1368779822
3 ^1B1g -198.0251353320
1 ^3B1g -198.1677910189
2 ^3B1g -198.1394596229
3 ^3B1g -198.0355257949
1 ^1B1u -198.4507000813
2 ^1B1u -198.2910423187
3 ^1B1u -198.2088181929
1 ^3B1u -198.6360351343
2 ^3B1u -198.3492555864
3 ^3B1u -198.3140624544
1 ^1B2g -198.5913456948
2 ^1B2g -198.4202480441
3 ^1B2g -198.2172338109
1 ^3B2g -198.6403569319
2 ^3B2g -198.4398122908
3 ^3B2g -198.2259442523
1 ^1B3g -198.5913456948
2 ^1B3g -198.4202480441
3 ^1B3g -198.2172338109
1 ^3B3g -198.6403569319
2 ^3B3g -198.4398122908
3 ^3B3g -198.2259442523
1 ^1Au -198.2911143550
2 ^1Au -198.2910421134
3 ^1Au -197.8720556627
1 ^3Au -198.3140600681
2 ^3Au -198.2902745854
3 ^3Au -197.8852174485
Total SCF energy: -198.7194867902
Total RSTAR energy: -199.2215250265
Total CCSD energy: -199.2231450070
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9186897 | 24.99882 | 201629.078 | 2.30 |
| ^1Ag | 2 | 0.9277841 | 25.24629 | 203625.081 | 7.70 |
| ^1Ag | 3 | 1.0883327 | 29.61504 | 238861.416 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9921337 | 26.99733 | 217748.185 | 99.26 |
| ^3Ag | 2 | 1.0539719 | 28.68003 | 231320.082 | 99.13 |
| ^3Ag | 3 | 1.0597746 | 28.83793 | 232593.645 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3679111 | 10.01137 | 80747.142 | 96.52 |
| ^1B3u | 2 | 0.9038541 | 24.59512 | 198373.041 | 95.44 |
| ^1B3u | 3 | 1.0805830 | 29.40416 | 237160.551 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3076921 | 8.37273 | 67530.615 | 99.00 |
| ^3B3u | 2 | 0.8804239 | 23.95755 | 193230.708 | 98.65 |
| ^3B3u | 3 | 1.0501614 | 28.57635 | 230483.791 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3679111 | 10.01137 | 80747.142 | 96.52 |
| ^1B2u | 2 | 0.9038541 | 24.59512 | 198373.041 | 95.44 |
| ^1B2u | 3 | 1.0805830 | 29.40416 | 237160.551 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3076921 | 8.37273 | 67530.615 | 99.00 |
| ^3B2u | 2 | 0.8804239 | 23.95755 | 193230.708 | 98.65 |
| ^3B2u | 3 | 1.0501614 | 28.57635 | 230483.791 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9186894 | 24.99881 | 201629.017 | 1.28 |
| ^1B1g | 2 | 1.0830713 | 29.47187 | 237706.668 | 96.94 |
| ^1B1g | 3 | 1.0883326 | 29.61504 | 238861.383 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8932269 | 24.30594 | 196040.632 | 4.16 |
| ^3B1g | 2 | 1.0539759 | 28.68014 | 231320.966 | 99.13 |
| ^3B1g | 3 | 1.0849063 | 29.52180 | 238109.405 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7689534 | 20.92429 | 168765.765 | 96.30 |
| ^1B1u | 2 | 0.9338638 | 25.41173 | 204959.406 | 96.41 |
| ^1B1u | 3 | 1.0229435 | 27.83571 | 224510.154 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5763337 | 15.68284 | 126490.627 | 99.34 |
| ^3B1u | 2 | 0.8723459 | 23.73774 | 191457.788 | 98.98 |
| ^3B1u | 3 | 0.9092225 | 24.74120 | 199551.270 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6196906 | 16.86264 | 136006.359 | 93.18 |
| ^1B2g | 2 | 0.8061090 | 21.93534 | 176920.476 | 96.10 |
| ^1B2g | 3 | 1.0056756 | 27.36582 | 220720.272 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5758554 | 15.66982 | 126385.654 | 98.57 |
| ^3B2g | 2 | 0.7857301 | 21.38080 | 172447.813 | 98.79 |
| ^3B2g | 3 | 0.9952503 | 27.08214 | 218432.188 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6196906 | 16.86264 | 136006.359 | 93.18 |
| ^1B3g | 2 | 0.8061090 | 21.93534 | 176920.476 | 96.10 |
| ^1B3g | 3 | 1.0056756 | 27.36582 | 220720.272 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5758554 | 15.66982 | 126385.654 | 98.57 |
| ^3B3g | 2 | 0.7857301 | 21.38080 | 172447.813 | 98.79 |
| ^3B3g | 3 | 0.9952503 | 27.08214 | 218432.188 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9324653 | 25.37367 | 204652.475 | 95.41 |
| ^1Au | 2 | 0.9338639 | 25.41173 | 204959.427 | 96.41 |
| ^1Au | 3 | 1.0481963 | 28.52287 | 230052.501 | 1.95 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9092219 | 24.74119 | 199551.134 | 98.72 |
| ^3Au | 2 | 0.9340698 | 25.41733 | 205004.615 | 98.78 |
| ^3Au | 3 | 1.0520389 | 28.62744 | 230895.858 | 5.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3044553211
2 ^1Ag -198.2953608648
3 ^1Ag -198.1348123054
1 ^3Ag -198.2310112664
2 ^3Ag -198.1691731531
3 ^3Ag -198.1633703721
1 ^1B3u -198.8552339533
2 ^1B3u -198.3192909200
3 ^1B3u -198.1425620157
1 ^3B3u -198.9154528816
2 ^3B3u -198.3427211131
3 ^3B3u -198.1729835739
1 ^1B2u -198.8552339533
2 ^1B2u -198.3192909200
3 ^1B2u -198.1425620157
1 ^3B2u -198.9154528816
2 ^3B2u -198.3427211131
3 ^3B2u -198.1729835739
1 ^1B1g -198.3044556018
2 ^1B1g -198.1400737243
3 ^1B1g -198.1348124553
1 ^3B1g -198.3299181552
2 ^3B1g -198.1691691245
3 ^3B1g -198.1382387213
1 ^1B1u -198.4541915936
2 ^1B1u -198.2892812313
3 ^1B1u -198.2002014661
1 ^3B1u -198.6468112989
2 ^3B1u -198.3507991315
3 ^3B1u -198.3139225134
1 ^1B2g -198.6034544327
2 ^1B2g -198.4170359983
3 ^1B2g -198.2174694414
1 ^3B2g -198.6472895892
2 ^3B2g -198.4374149495
3 ^3B2g -198.2278947212
1 ^1B3g -198.6034544327
2 ^1B3g -198.4170359983
3 ^1B3g -198.2174694414
1 ^3B3g -198.6472895892
2 ^3B3g -198.4374149495
3 ^3B3g -198.2278947212
1 ^1Au -198.2906797137
2 ^1Au -198.2892811344
3 ^1Au -198.1749486761
1 ^3Au -198.3139231324
2 ^3Au -198.2890752463
3 ^3Au -198.1711060588
Total SCF energy: -198.7194867902
Total RSTAR energy: -199.2231450070
Total CC3 energy: -199.2365914881
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7584125 | 20.63745 | 166452.300 | 0.62 |
| ^1Ag | 2 | 0.7779833 | 21.17000 | 170747.591 | 2.70 |
| ^1Ag | 3 | 1.0880202 | 29.60653 | 238792.823 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9935064 | 27.03469 | 218049.454 | 99.10 |
| ^3Ag | 2 | 1.0550441 | 28.70921 | 231555.416 | 98.95 |
| ^3Ag | 3 | 1.0572116 | 28.76819 | 232031.122 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3671773 | 9.99140 | 80586.106 | 95.93 |
| ^1B3u | 2 | 0.9024141 | 24.55594 | 198057.008 | 94.04 |
| ^1B3u | 3 | 1.0777898 | 29.32815 | 236547.508 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3075664 | 8.36931 | 67503.020 | 98.84 |
| ^3B3u | 2 | 0.8794766 | 23.93178 | 193022.809 | 98.22 |
| ^3B3u | 3 | 1.0479099 | 28.51508 | 229989.640 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3671773 | 9.99140 | 80586.106 | 95.93 |
| ^1B2u | 2 | 0.9024141 | 24.55594 | 198057.008 | 94.04 |
| ^1B2u | 3 | 1.0777898 | 29.32815 | 236547.508 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3075664 | 8.36931 | 67503.020 | 98.84 |
| ^3B2u | 2 | 0.8794766 | 23.93178 | 193022.809 | 98.22 |
| ^3B2u | 3 | 1.0479099 | 28.51508 | 229989.640 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7584124 | 20.63745 | 166452.270 | 0.34 |
| ^1B1g | 2 | 1.0840053 | 29.49728 | 237911.663 | 96.32 |
| ^1B1g | 3 | 1.0880201 | 29.60653 | 238792.800 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7266510 | 19.77318 | 159481.454 | 1.16 |
| ^3B1g | 2 | 1.0550497 | 28.70936 | 231556.649 | 98.95 |
| ^3B1g | 3 | 1.0848202 | 29.51946 | 238090.513 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7656258 | 20.83374 | 168035.433 | 95.68 |
| ^1B1u | 2 | 0.9343449 | 25.42482 | 205065.009 | 95.39 |
| ^1B1u | 3 | 1.0206956 | 27.77454 | 224016.788 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5767384 | 15.69385 | 126579.438 | 99.27 |
| ^3B1u | 2 | 0.8713556 | 23.71079 | 191240.451 | 96.94 |
| ^3B1u | 3 | 0.8984645 | 24.44846 | 197190.162 | 79.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6145110 | 16.72170 | 134869.577 | 90.49 |
| ^1B2g | 2 | 0.8066297 | 21.94951 | 177034.760 | 95.16 |
| ^1B2g | 3 | 1.0052543 | 27.35436 | 220627.811 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5732687 | 15.59943 | 125817.929 | 98.09 |
| ^3B2g | 2 | 0.7867503 | 21.40856 | 172671.730 | 98.48 |
| ^3B2g | 3 | 0.9952738 | 27.08278 | 218437.354 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6145110 | 16.72170 | 134869.577 | 90.49 |
| ^1B3g | 2 | 0.8066297 | 21.94951 | 177034.760 | 95.16 |
| ^1B3g | 3 | 1.0052543 | 27.35436 | 220627.811 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5732687 | 15.59943 | 125817.929 | 98.09 |
| ^3B3g | 2 | 0.7867503 | 21.40856 | 172671.730 | 98.48 |
| ^3B3g | 3 | 0.9952738 | 27.08278 | 218437.354 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9014118 | 24.52866 | 197837.018 | 14.98 |
| ^1Au | 2 | 0.9343394 | 25.42467 | 205063.804 | 95.39 |
| ^1Au | 3 | 0.9406483 | 25.59634 | 206448.434 | 83.25 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8984673 | 24.44854 | 197190.770 | 79.93 |
| ^3Au | 2 | 0.9249738 | 25.16982 | 203008.277 | 79.67 |
| ^3Au | 3 | 0.9342721 | 25.42284 | 205049.028 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4781789986
2 ^1Ag -198.4586082144
3 ^1Ag -198.1485713197
1 ^3Ag -198.2430850642
2 ^3Ag -198.1815473742
3 ^3Ag -198.1793798988
1 ^1B3u -198.8694141682
2 ^1B3u -198.3341773507
3 ^1B3u -198.1588017299
1 ^3B3u -198.9290250962
2 ^3B3u -198.3571148521
3 ^3B3u -198.1886815749
1 ^1B2u -198.8694141682
2 ^1B2u -198.3341773507
3 ^1B2u -198.1588017299
1 ^3B2u -198.9290250962
2 ^3B2u -198.3571148521
3 ^3B2u -198.1886815749
1 ^1B1g -198.4781791363
2 ^1B1g -198.1525861823
3 ^1B1g -198.1485714275
1 ^3B1g -198.5099405121
2 ^3B1g -198.1815417558
3 ^3B1g -198.1517712785
1 ^1B1u -198.4709657143
2 ^1B1u -198.3022465490
3 ^1B1u -198.2158958902
1 ^3B1u -198.6598531278
2 ^3B1u -198.3652358733
3 ^3B1u -198.3381269914
1 ^1B2g -198.6220804741
2 ^1B2g -198.4299617605
3 ^1B2g -198.2313372063
1 ^3B2g -198.6633228180
2 ^3B2g -198.4498411909
3 ^3B2g -198.2413176626
1 ^1B3g -198.6220804741
2 ^1B3g -198.4299617605
3 ^1B3g -198.2313372063
1 ^3B3g -198.6633228180
2 ^3B3g -198.4498411909
3 ^3B3g -198.2413176626
1 ^1Au -198.3351797012
2 ^1Au -198.3022520411
3 ^1Au -198.2959432005
1 ^3Au -198.3381242218
2 ^3Au -198.3116177098
3 ^3Au -198.3023193654
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7613.543 1899.562
Date and time (Linux) : Wed Oct 9 12:18:07 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 6 minutes 54 seconds
Total wall time used in DALTON: 31 minutes 40 seconds
Date and time (Linux) : Wed Oct 9 12:18:07 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink