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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:59:01 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-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 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.35000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.391745 0.000000 1.000000 0.000000
IC 19.391745 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26061.55 MHz ( 0.869320 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.385499 -1.779386 -0.793208
Huckel EHT eigenvalues for symmetry : 2
-0.798092
Huckel EHT eigenvalues for symmetry : 3
-0.798092
Huckel EHT eigenvalues for symmetry : 5
-26.385199 -1.458405 -0.568703
Huckel EHT eigenvalues for symmetry : 6
-0.661908
Huckel EHT eigenvalues for symmetry : 7
-0.661908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:59:01 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -198.632368423 1.88D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001883
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.744544525 4.01D-01 -1.12D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000359
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.749893967 8.39D-02 -5.35D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001964
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.750419099 2.81D-02 -5.25D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001239
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.750458973 6.20D-03 -3.99D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001473
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.750460888 5.83D-04 -1.91D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001424
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.750460909 6.38D-05 -2.12D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001426
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.750460909 5.31D-06 -3.14D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001426
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.750460909 4.11D-07 -2.27D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.750460909293 4.11D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.43046850 -1.75633976 -0.74374952 0.68309140 0.95573691
2.09563709 2.33322636 3.21206847 3.85322065 6.85346385
7.16437802 8.70592540 8.86158355 9.55538289 13.31879299
21.99676393
2 B3u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073
7.31912429 8.68374306 8.86391384
3 B2u -0.80595759 0.81036003 1.88100002 3.75919789 6.91293073
7.31912429 8.68374306 8.86391384
4 B1g 2.09563709 7.16437802 8.70592540
5 B1u -26.43023677 -1.50158023 0.08076401 0.77287310 1.21568242
2.31648679 3.20421284 3.43191783 5.19631305 7.41662942
8.21010908 8.84969027 9.15190996 11.23736068 14.49278348
22.31559199
6 B2g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093
7.71556182 9.00915823 9.38490970
7 B3g -0.66813678 0.94154761 2.79519842 4.02060614 7.34297093
7.71556182 9.00915823 9.38490970
8 Au 2.31648679 7.41662942 8.84969027
E(LUMO) : 0.08076401 au (symmetry 5)
- E(HOMO) : -0.66813678 au (symmetry 6)
------------------------------------------
gap : 0.74890079 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.132 0.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.750460909293
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -228.750460909293
@ Final gradient norm: 0.000000411218
Date and time (Linux) : Wed Oct 9 11:59:01 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0028 0.0039 0.0356 0.0024 -0.0000 0.0649
2 F :s -0.0119 0.6625 0.1659 -0.2118 0.0392 -0.0000 0.4432
3 F :s 0.0039 0.0028 -0.0063 -0.5126 0.1158 0.0000 0.0076
4 F :s 0.0013 -0.0342 0.0831 2.0642 -0.2229 0.0000 -0.2436
5 F :pz -0.0018 -0.0780 0.6217 -0.0576 -0.0852 0.0000 -0.3354
6 F :pz 0.0006 -0.0180 0.0357 -0.1320 -1.0619 -0.0000 -0.1615
7 F :pz 0.0006 0.0141 -0.0067 0.2117 0.9917 -0.0000 0.3739
8 F :dxx 0.0009 -0.0001 0.0007 -0.0511 0.0083 0.0052 0.0020
9 F :dyy 0.0009 -0.0001 0.0007 -0.0511 0.0083 -0.0052 0.0020
10 F :dzz 0.0008 0.0018 -0.0042 -0.0533 0.0164 0.0000 -0.0166
11 F :dxx 0.0016 0.0003 -0.0012 -0.3614 0.0648 -0.3483 0.1654
12 F :dyy 0.0016 0.0003 -0.0012 -0.3614 0.0648 0.3483 0.1654
13 F :dzz 0.0015 0.0100 -0.0246 -0.3780 0.1440 -0.0000 -0.3650
14 F :fxxz 0.0001 0.0016 -0.0031 0.0126 0.0681 0.0061 0.0164
15 F :fyyz 0.0001 0.0016 -0.0031 0.0126 0.0681 -0.0061 0.0164
16 F :fzzz 0.0001 -0.0002 0.0002 0.0097 0.0705 0.0000 0.0106
Orbital 8 9 10 11 12 13
1 F :s -0.6461 0.0762 0.2274 0.0000 -0.0000 0.0584
2 F :s -2.9667 0.2700 0.7722 0.0000 -0.0000 0.2234
3 F :s 0.9786 -0.0577 -0.2955 -0.0000 0.0000 -0.1023
4 F :s -0.7273 0.0337 -0.0398 -0.0000 0.0000 0.0050
5 F :pz 0.0590 2.4586 -0.2136 -0.0000 0.0000 -0.1292
6 F :pz -0.1032 -3.9804 0.9865 0.0000 -0.0000 2.7077
7 F :pz 0.0691 -0.0967 -0.1447 -0.0000 0.0000 -0.4072
8 F :dxx 0.1382 -0.0131 -0.0724 -0.0176 0.4073 0.1491
9 F :dyy 0.1382 -0.0131 -0.0724 0.0176 -0.4073 0.1491
10 F :dzz 0.1396 -0.0064 -0.0280 0.0000 0.0000 -0.3547
11 F :dxx 0.8452 0.0309 -0.1166 -0.0055 -0.1948 -0.1612
12 F :dyy 0.8452 0.0309 -0.1166 0.0055 0.1948 -0.1612
13 F :dzz 0.6641 -0.1590 -0.1387 -0.0000 0.0000 0.1507
14 F :fxxz -0.0005 0.2773 0.1477 -0.3510 -0.0196 -0.4331
15 F :fyyz -0.0005 0.2773 0.1477 0.3510 0.0196 -0.4331
16 F :fzzz 0.0056 0.2791 -0.2950 -0.0000 0.0000 -0.4120
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543
2 F :px 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523
3 F :px -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204
4 F :dxz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085
5 F :dxz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609
6 F :fxxx -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276
7 F :fxyy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276
8 F :fxzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306
Orbital 8
1 F :px 0.0560
2 F :px 3.2126
3 F :px -0.4239
5 F :dxz 0.0206
6 F :fxxx -0.5313
7 F :fxyy -0.5313
8 F :fxzz -0.5815
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6815 -0.2513 0.1996 -2.4269 -0.2136 -0.0000 0.0543
2 F :py 0.0024 -0.8662 -0.2661 4.0132 0.2270 0.0000 -0.1523
3 F :py -0.0154 0.8939 0.0414 0.2288 0.0311 -0.0000 -0.0204
4 F :dyz -0.0025 -0.0022 -0.0069 0.0073 -0.0555 0.0000 0.8085
5 F :dyz -0.0138 0.0165 0.6406 0.0740 -0.0432 -0.0000 -0.3609
6 F :fxxy -0.0009 0.0620 0.0217 -0.2946 0.1080 0.4328 0.0276
7 F :fyyy -0.0009 0.0620 0.0217 -0.2946 0.1080 -0.1443 0.0276
8 F :fyzz 0.0028 0.0586 0.0073 -0.2726 -0.4345 -0.0000 -0.0306
Orbital 8
1 F :py 0.0560
2 F :py 3.2126
3 F :py -0.4239
5 F :dyz 0.0206
6 F :fxxy -0.5313
7 F :fyyy -0.5313
8 F :fyzz -0.5815
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0104 0.0353 0.8147
2 F :dxy 0.6966 0.0110 -0.3896
3 F :fxyz -0.0121 0.7019 -0.0392
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0007 0.0024 0.0520 -0.0937 0.0000 -0.1673
2 F :s -0.0121 0.7207 -0.2112 -0.0068 -0.5410 0.0000 -0.6036
3 F :s 0.0040 0.0043 -0.0094 -0.2765 -0.6592 -0.0000 -0.2057
4 F :s 0.0002 0.0151 -0.2223 0.6654 4.8175 -0.0000 2.8408
5 F :pz -0.0018 0.0911 0.7314 -0.2867 0.0480 0.0000 -0.9949
6 F :pz 0.0011 -0.0076 -0.0550 -0.6140 0.5057 0.0000 1.4680
7 F :pz 0.0010 -0.0161 0.3115 1.0978 -2.0428 0.0000 -1.2438
8 F :dxx 0.0009 0.0013 -0.0029 -0.0336 -0.0452 -0.0010 -0.0016
9 F :dyy 0.0009 0.0013 -0.0029 -0.0336 -0.0452 0.0010 -0.0016
10 F :dzz 0.0009 -0.0006 0.0013 -0.0254 -0.0583 0.0000 0.0012
11 F :dxx 0.0018 0.0026 -0.0057 -0.1714 -0.5110 0.3621 -0.4466
12 F :dyy 0.0018 0.0026 -0.0057 -0.1714 -0.5110 -0.3621 -0.4466
13 F :dzz 0.0015 -0.0014 0.0025 -0.2311 -0.5022 -0.0000 0.3602
14 F :fxxz 0.0000 0.0001 0.0047 0.0401 -0.0335 0.0029 -0.1089
15 F :fyyz 0.0000 0.0001 0.0047 0.0401 -0.0335 -0.0029 -0.1089
16 F :fzzz 0.0000 0.0007 0.0053 0.0422 -0.0314 -0.0000 -0.0987
Orbital 8 9 10 11 12
1 F :s -0.5930 -0.1499 0.0000 0.0069 -0.0000
2 F :s -2.7410 -0.7629 0.0000 -0.0938 -0.0000
3 F :s 1.1047 0.2103 -0.0000 0.0642 -0.0000
4 F :s -2.2608 -0.2416 -0.0000 -0.5567 0.0000
5 F :pz -0.5954 2.4015 -0.0000 0.4688 0.0000
6 F :pz 0.8535 -4.1214 0.0000 0.3757 -0.0000
7 F :pz 0.7059 -0.4100 0.0000 -0.0137 -0.0000
8 F :dxx 0.1457 0.0119 0.0319 -0.1134 0.4106
9 F :dyy 0.1457 0.0119 -0.0319 -0.1134 -0.4106
10 F :dzz 0.1307 0.0336 0.0000 0.2560 -0.0000
11 F :dxx 0.9549 0.1181 -0.0050 0.1569 -0.2156
12 F :dyy 0.9549 0.1181 0.0050 0.1569 0.2156
13 F :dzz 0.8160 0.6364 -0.0000 0.0296 -0.0000
14 F :fxxz -0.0625 0.2023 -0.3543 0.0651 0.0324
15 F :fyyz -0.0625 0.2023 0.3543 0.0651 -0.0324
16 F :fzzz -0.0651 0.3089 -0.0000 -0.2785 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110
2 F :px -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937
3 F :px 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366
4 F :dxz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480
5 F :dxz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990
6 F :fxxx 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275
7 F :fxyy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275
8 F :fxzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002
Orbital 8
1 F :px 0.1434
2 F :px -1.5533
3 F :px 0.0614
4 F :dxz -0.7324
5 F :dxz 0.5514
6 F :fxxx 0.2841
7 F :fxyy 0.2841
8 F :fxzz 0.0379
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7453 -0.1821 -0.1408 -2.5152 -0.0000 -0.1777 -0.1110
2 F :py -0.0066 -0.9195 0.3480 4.1808 0.0000 -0.2844 3.2937
3 F :py 0.0109 1.2596 -0.3113 0.0512 -0.0000 0.1226 -0.5366
4 F :dyz -0.0001 0.0066 0.0085 0.0010 0.0000 -0.2522 -0.3480
5 F :dyz 0.0017 0.0104 0.8254 -0.0444 -0.0000 0.0396 0.1990
6 F :fxxy 0.0004 0.0634 -0.0282 -0.2907 0.4332 -0.0306 -0.5275
7 F :fyyy 0.0004 0.0634 -0.0282 -0.2907 -0.1444 -0.0306 -0.5275
8 F :fyzz 0.0013 0.0646 -0.0062 -0.3152 -0.0000 0.4961 -0.5002
Orbital 8
1 F :py 0.1434
2 F :py -1.5533
3 F :py 0.0614
4 F :dyz -0.7324
5 F :dyz 0.5514
6 F :fxxy 0.2841
7 F :fyyy 0.2841
8 F :fyzz 0.0379
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0019 -0.0638 -0.8213
2 F :dxy 0.7241 0.0100 0.4312
3 F :fxyz 0.0058 0.7087 -0.0647
Total CPU time used in SIRIUS : 0.17 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 11:59:01 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4305
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4302
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 : -199.2781556114954640
Iter. 1: Coupled cluster CC2 energy : -199.2781350673384395
Iter. 2: Coupled cluster CC2 energy : -199.2850505935256535
Iter. 3: Coupled cluster CC2 energy : -199.2862899456552839
Iter. 4: Coupled cluster CC2 energy : -199.2862340078958141
Iter. 5: Coupled cluster CC2 energy : -199.2862259935509428
Iter. 6: Coupled cluster CC2 energy : -199.2862342036530379
Iter. 7: Coupled cluster CC2 energy : -199.2862339678943044
Iter. 8: Coupled cluster CC2 energy : -199.2862339005410490
Iter. 9: Coupled cluster CC2 energy : -199.2862339002809335
CC2 energy converged to within 0.10D-07 is -199.286233900281
Final 2-norm of the CC vector function: 8.26632790D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7504609093
Total MP2 energy: -199.2781556115
Total CC2 energy: -199.2862339003
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9782247284 26.6188489294
2 1.0840338640 29.4980619686
3 1.1092037841 30.1829703351
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.308009171835948
@@ 1 2 -198.202200036328207
@@ 1 3 -198.177030116223364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0450 %
Double Excitation Contribution : 8.9550 %
||T1||/||T2|| : 3.1886
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 | | 0.197723 |
| 5 5 | 1 1 | 41 | | 0.917506 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.147743 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.162352 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.064079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190835
Printed all double excitations greater than 0.059850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9068 %
Double Excitation Contribution : 4.0932 %
||T1||/||T2|| : 4.8405
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 | | 0.914425 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.066093 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.065357 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.057201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4940 %
Double Excitation Contribution : 8.5060 %
||T1||/||T2|| : 3.2797
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 | | 0.305293 |
| 2 2 | 1 1 | 27 | | 0.473877 |
| 3 3 | 1 1 | 34 | | 0.473877 |
| 6 6 | 1 1 | 55 | | -0.426453 |
| 7 7 | 1 1 | 62 | | -0.426453 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.094302 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.094302 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.129275 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.129275 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.070138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.191305
Printed all double excitations greater than 0.058330
--------------------------
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. 41
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8912167451 24.2512412656
2 1.0047579303 27.3408540782
3 1.0583894031 28.8002406902
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.395017155168830
@@ 1 2 -198.281475970023791
@@ 1 3 -198.227844497229228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0561 %
||T1||/||T2|| : 8.6790
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 | | 0.960452 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.048475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1770 %
Double Excitation Contribution (+/-): 0.3713 % / 0.4516 %
||T1||/||T2|| : 10.9779
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 | | -0.382750 |
| 2 2 | 1 1 | 27 | | -0.504189 |
| 3 3 | 1 1 | 34 | | -0.504183 |
| 6 6 | 1 1 | 55 | | -0.386319 |
| 7 7 | 1 1 | 62 | | -0.386324 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.023353 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.023352 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025875 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.025875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8557 %
Double Excitation Contribution (+/-): 0.3863 % / 0.7581 %
||T1||/||T2|| : 9.2945
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 | | -0.605843 |
| 3 3 | 1 1 | 34 | | 0.605909 |
| 6 6 | 1 1 | 55 | | -0.354659 |
| 7 7 | 1 1 | 62 | | 0.354660 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.034207 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.034213 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.038439 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.038448 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.025822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
*******************************************************************************
--------------------------
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 0.1696043886 4.6151701822
2 0.9332908988 25.3961372273
3 0.9792771428 26.6474865811
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.116629511668492
@@ 2 2 -198.352943001467963
@@ 2 3 -198.306956757467674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4867 %
Double Excitation Contribution : 4.5133 %
||T1||/||T2|| : 4.5997
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 | | 0.969429 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.145601 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.043061 |
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.044604 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.047080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7873 %
Double Excitation Contribution : 6.2127 %
||T1||/||T2|| : 3.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.960475 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.052967 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.134173 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.055539 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.074678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193688
Printed all double excitations greater than 0.049851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0700 %
Double Excitation Contribution : 6.9300 %
||T1||/||T2|| : 3.6647
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 | | 0.962367 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.065757 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062917 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.176263 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.192946
Printed all double excitations greater than 0.052650
*******************************************************************************
--------------------------
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 0.1230899617 3.3494482405
2 0.9085154285 24.7219623858
3 0.9576078661 26.0578355667
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.163143938568766
@@ 2 2 -198.377718471773022
@@ 2 3 -198.328626034190506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7562 %
Double Excitation Contribution (+/-): 0.2887 % / 0.9551 %
||T1||/||T2|| : 8.9105
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 | | 0.984000 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.061240 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4428 %
Double Excitation Contribution (+/-): 0.5312 % / 1.0259 %
||T1||/||T2|| : 7.9510
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 | | 0.405519 |
| 5 6 | 2 1 | 39 | | 0.895063 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.049743 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.049980 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4296 %
Double Excitation Contribution (+/-): 1.4274 % / 2.1430 %
||T1||/||T2|| : 5.1969
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 | | 0.897114 |
| 5 6 | 2 1 | 39 | | -0.369915 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.085028 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.053446 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.055731 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.096123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037791
*******************************************************************************
--------------------------
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 0.1696043886 4.6151701822
2 0.9332908988 25.3961372273
3 0.9792771428 26.6474865811
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.116629511668492
@@ 3 2 -198.352943001467963
@@ 3 3 -198.306956757467646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4867 %
Double Excitation Contribution : 4.5133 %
||T1||/||T2|| : 4.5997
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 | | 0.969429 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.043061 |
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.044604 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.145601 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.047080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7873 %
Double Excitation Contribution : 6.2127 %
||T1||/||T2|| : 3.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.960475 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.052967 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.134173 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.074678 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.055539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193688
Printed all double excitations greater than 0.049851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0700 %
Double Excitation Contribution : 6.9300 %
||T1||/||T2|| : 3.6647
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 | | 0.962367 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.065757 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053617 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062917 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.176263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.192946
Printed all double excitations greater than 0.052650
*******************************************************************************
--------------------------
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 0.1230899617 3.3494482405
2 0.9085154285 24.7219623858
3 0.9576078661 26.0578355667
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.163143938568766
@@ 3 2 -198.377718471773022
@@ 3 3 -198.328626034190506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7562 %
Double Excitation Contribution (+/-): 0.2887 % / 0.9551 %
||T1||/||T2|| : 8.9105
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 | | 0.984000 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.061240 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4428 %
Double Excitation Contribution (+/-): 0.5312 % / 1.0259 %
||T1||/||T2|| : 7.9510
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 | | 0.405519 |
| 5 7 | 2 1 | 42 | | 0.895063 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.049743 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.049980 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4296 %
Double Excitation Contribution (+/-): 1.4274 % / 2.1430 %
||T1||/||T2|| : 5.1969
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 | | 0.897114 |
| 5 7 | 2 1 | 42 | | -0.369915 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.085028 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.053446 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.055731 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.096123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037791
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0919135268 29.7124785013
2 1.0947883446 29.7907062737
3 1.1204436037 30.4888213863
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.194320373500972
@@ 4 2 -198.191445555674534
@@ 4 3 -198.165790296565518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4339 %
Double Excitation Contribution : 4.5661 %
||T1||/||T2|| : 4.5717
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 | | -0.662942 |
| 3 2 | 1 1 | 7 | | 0.662942 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.103479 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.103479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3016 %
Double Excitation Contribution : 5.6984 %
||T1||/||T2|| : 4.0680
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 | | -0.679694 |
| 3 2 | 1 1 | 7 | | -0.679694 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.115275 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.115275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5902 %
Double Excitation Contribution : 6.4098 %
||T1||/||T2|| : 3.8211
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 | | 0.681736 |
| 7 6 | 1 1 | 24 | | 0.681736 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.105589 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.105589 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.068887 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.068887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.193484
Printed all double excitations greater than 0.050635
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0583847685 28.8001145785
2 1.0920624066 29.7165297267
3 1.1139173380 30.3112326630
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.227849131749821
@@ 4 2 -198.194171493702441
@@ 4 3 -198.172316562261130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.3863 % / 0.7581 %
||T1||/||T2|| : 9.2941
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 | | -0.605867 |
| 3 2 | 1 1 | 7 | | -0.605867 |
| 6 7 | 1 1 | 31 | | -0.354676 |
| 7 6 | 1 1 | 24 | | -0.354676 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.034210 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.034210 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.038442 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.038442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution (+/-): 0.6775 % / 1.2220 %
||T1||/||T2|| : 7.1865
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 | | 0.674700 |
| 3 2 | 1 1 | 7 | | -0.674700 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.047894 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.047894 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.053085 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.053085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2345 %
Double Excitation Contribution (+/-): 1.5554 % / 2.2100 %
||T1||/||T2|| : 5.0554
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 | | -0.329204 |
| 3 2 | 1 1 | 7 | | -0.329204 |
| 6 7 | 1 1 | 31 | | 0.609856 |
| 7 6 | 1 1 | 24 | | 0.609856 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.053169 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.053169 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.053060 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.056981 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.053060 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.056981 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.056922 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.056922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038810
*******************************************************************************
--------------------------
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. 63
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5614058834 15.2766311910
2 0.9758828110 26.5551221133
3 1.0402856529 28.3076125888
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.724828016876586
@@ 5 2 -198.310351089306209
@@ 5 3 -198.245948247393898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8674 %
Double Excitation Contribution : 3.1326 %
||T1||/||T2|| : 5.5608
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 | | 0.930326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.086668 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.042076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8694 %
Double Excitation Contribution : 5.1306 %
||T1||/||T2|| : 4.3001
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 | | -0.687486 |
| 3 7 | 1 1 | 63 | | 0.687486 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.099973 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.099973 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.067280 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.067280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194802
Printed all double excitations greater than 0.045302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0770 %
Double Excitation Contribution : 6.9230 %
||T1||/||T2|| : 3.6667
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 | | 0.578193 |
| 3 7 | 1 1 | 63 | | 0.578193 |
| 5 1 | 1 1 | 1 | | -0.234762 |
| 5 1 | 2 2 | 16 | | -0.382019 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.110575 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.110575 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.067179 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061700 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.192953
Printed all double excitations greater than 0.052623
*******************************************************************************
--------------------------
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. 63
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2567203755 6.9857167721
2 0.9153165721 24.9070309185
3 0.9521548073 25.9094502881
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.029513524786069
@@ 5 2 -198.370917328132236
@@ 5 3 -198.334079093007887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5253 %
Double Excitation Contribution (+/-): 0.1231 % / 0.3517 %
||T1||/||T2|| : 14.4791
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 | | 0.984528 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.016106 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5679 %
Double Excitation Contribution (+/-): 0.6161 % / 0.8160 %
||T1||/||T2|| : 8.2963
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 | | 0.674960 |
| 3 7 | 1 1 | 63 | | 0.674960 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.044929 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.044929 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.038817 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.038817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1972 %
Double Excitation Contribution (+/-): 0.6909 % / 1.1120 %
||T1||/||T2|| : 7.3803
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 | | 0.695198 |
| 3 7 | 1 1 | 63 | | -0.695198 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.047938 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.047938 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.026988 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.026988 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.044336 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.044336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026854
*******************************************************************************
--------------------------
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.848
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2929723230 7.9721824448
2 0.8533620192 23.2211617750
3 1.0509216065 28.5970316084
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.993261577254373
@@ 6 2 -198.432871881067854
@@ 6 3 -198.235312293802338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0451 %
Double Excitation Contribution : 5.9549 %
||T1||/||T2|| : 3.9740
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 | | 0.962609 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.049239 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.178955 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.050958 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.059697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4654 %
Double Excitation Contribution : 5.5346 %
||T1||/||T2|| : 4.1313
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 | | 0.966711 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.140823 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.059559 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5358 %
Double Excitation Contribution : 6.4642 %
||T1||/||T2|| : 3.8039
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 | | 0.246546 |
| 5 2 | 2 1 | 16 | | 0.930751 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.074128 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.060726 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.143406 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.055140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193428
Printed all double excitations greater than 0.050850
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2574955536 7.0068104411
2 0.8327445466 22.6601318061
3 1.0361315845 28.1945746381
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.028738346689011
@@ 6 2 -198.453489353686166
@@ 6 3 -198.250102315775194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5463 %
Double Excitation Contribution (+/-): 0.2840 % / 1.1697 %
||T1||/||T2|| : 8.2335
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 | | 0.983457 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.072868 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025138 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0181 %
Double Excitation Contribution (+/-): 0.7610 % / 1.2209 %
||T1||/||T2|| : 7.0325
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 | | 0.978839 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.067606 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.063196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5263 %
Double Excitation Contribution (+/-): 0.8990 % / 1.5747 %
||T1||/||T2|| : 6.2789
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 | | 0.356736 |
| 5 2 | 2 1 | 16 | | 0.912822 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.041130 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.034560 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.069337 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.067821 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.032154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031456
*******************************************************************************
--------------------------
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.851
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2929723230 7.9721824448
2 0.8533620192 23.2211617750
3 1.0509216065 28.5970316084
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.993261577254373
@@ 7 2 -198.432871881067854
@@ 7 3 -198.235312293802338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0451 %
Double Excitation Contribution : 5.9549 %
||T1||/||T2|| : 3.9740
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 | | 0.962609 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.049239 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.178955 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.059697 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.050958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4654 %
Double Excitation Contribution : 5.5346 %
||T1||/||T2|| : 4.1313
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 | | 0.966711 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.140823 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.059559 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5358 %
Double Excitation Contribution : 6.4642 %
||T1||/||T2|| : 3.8039
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 | | 0.246546 |
| 5 3 | 2 1 | 19 | | 0.930751 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.074128 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.060726 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.143406 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.055140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193428
Printed all double excitations greater than 0.050850
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2574955536 7.0068104411
2 0.8327445466 22.6601318061
3 1.0361315845 28.1945746381
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.028738346689011
@@ 7 2 -198.453489353686166
@@ 7 3 -198.250102315775194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5463 %
Double Excitation Contribution (+/-): 0.2840 % / 1.1697 %
||T1||/||T2|| : 8.2335
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 | | 0.983457 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.072868 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029654 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0181 %
Double Excitation Contribution (+/-): 0.7610 % / 1.2209 %
||T1||/||T2|| : 7.0325
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 | | 0.978839 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.067606 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.063196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5263 %
Double Excitation Contribution (+/-): 0.8990 % / 1.5747 %
||T1||/||T2|| : 6.2789
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 | | 0.356736 |
| 5 3 | 2 1 | 19 | | 0.912822 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.041130 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.034560 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.069337 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.067821 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.032154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031456
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9747556937 26.5244516914
2 0.9758836019 26.5551436357
3 1.2370965212 33.6631087441
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.311478206606012
@@ 8 2 -198.310350298371986
@@ 8 3 -198.049137379046897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0721 %
Double Excitation Contribution : 4.9279 %
||T1||/||T2|| : 4.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.687748 |
| 3 6 | 1 1 | 24 | | 0.687869 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.099403 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.099384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.044398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8693 %
Double Excitation Contribution : 5.1307 %
||T1||/||T2|| : 4.3000
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 | | 0.687486 |
| 3 6 | 1 1 | 24 | | 0.687485 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.099971 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.099970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194802
Printed all double excitations greater than 0.045302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1018 %
Double Excitation Contribution : 6.8982 %
||T1||/||T2|| : 3.6738
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 | | -0.682528 |
| 7 2 | 1 1 | 7 | | -0.680903 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.057014 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.057150 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.123756 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.124059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192979
Printed all double excitations greater than 0.052529
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9521550675 25.9094573699
2 0.9752519151 26.5379545642
3 1.2219312359 33.2504403375
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.334078832754329
@@ 8 2 -198.310981985145816
@@ 8 3 -198.064302664409354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1972 %
Double Excitation Contribution (+/-): 0.6908 % / 1.1120 %
||T1||/||T2|| : 7.3803
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 | | 0.695201 |
| 3 6 | 1 1 | 24 | | 0.695196 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.047935 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.047936 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.044333 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.044334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9339 %
Double Excitation Contribution (+/-): 0.7883 % / 1.2778 %
||T1||/||T2|| : 6.8847
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 | | -0.698113 |
| 3 6 | 1 1 | 24 | | 0.698115 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050477 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.050478 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.046744 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.046745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9246 %
Double Excitation Contribution (+/-): 1.2285 % / 1.8469 %
||T1||/||T2|| : 5.6139
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 | | -0.694226 |
| 7 2 | 1 1 | 7 | | -0.694131 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.058522 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.064242 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.058535 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.064257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035073
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 : -199.2862339002809335
Iter. 1: Coupled cluster CCSD energy : -199.2694358923603204
Iter. 2: Coupled cluster CCSD energy : -199.2784609981704875
Iter. 3: Coupled cluster CCSD energy : -199.2814274047707954
Iter. 4: Coupled cluster CCSD energy : -199.2816957783057887
Iter. 5: Coupled cluster CCSD energy : -199.2817512861083458
Iter. 6: Coupled cluster CCSD energy : -199.2817327468860640
Iter. 7: Coupled cluster CCSD energy : -199.2817276891189238
Iter. 8: Coupled cluster CCSD energy : -199.2817246648000378
Iter. 9: Coupled cluster CCSD energy : -199.2817240455132719
Iter. 10: Coupled cluster CCSD energy : -199.2817238329462555
Iter. 11: Coupled cluster CCSD energy : -199.2817237499871510
Iter. 12: Coupled cluster CCSD energy : -199.2817237485225803
CCSD energy converged to within 0.10D-07 is -199.281723748523
Final 2-norm of the CC vector function: 4.51802006D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7504609093
Total RSTAR energy: -199.2862339003
Total CCSD energy: -199.2817237485
+--------------------------------------------+
! 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 0.4952031886 13.4751642270
2 0.8743479379 23.7922176711
3 1.0427924487 28.3758259736
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.786520559921399
@@ 1 2 -198.407375810634790
@@ 1 3 -198.238931299792370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4519 %
Double Excitation Contribution : 99.5481 %
||T1||/||T2|| : 0.0674
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 | | -0.015208 |
| 3 3 | 1 1 | 34 | | -0.015208 |
| 5 5 | 1 1 | 41 | | -0.051483 |
| 6 6 | 1 1 | 55 | | 0.024259 |
| 7 7 | 1 1 | 62 | | 0.024259 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.590860 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.590860 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.348115 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.348115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.013445
Printed all double excitations greater than 0.199548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.3959 %
Double Excitation Contribution : 42.6041 %
||T1||/||T2|| : 1.1607
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 | | 0.740204 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.547154 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.156296 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.156296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.151520
Printed all double excitations greater than 0.130544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4239 %
Double Excitation Contribution : 29.5761 %
||T1||/||T2|| : 1.5431
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 | | 0.662604 |
| 1 1 | 2 2 | 15 | | -0.167969 |
| 5 5 | 1 1 | 41 | | 0.429126 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.169781 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.402077 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.125811 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.125811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.167838
Printed all double excitations greater than 0.108768
--------------------------
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 0.8792376133 23.9252725071
2 0.9980372762 27.1579757788
3 1.0546504730 28.6984992271
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.402486135232124
@@ 1 2 -198.283686472313462
@@ 1 3 -198.227073275555227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0990 %
Double Excitation Contribution (+/-): 0.2082 % / 1.6928 %
||T1||/||T2|| : 7.1837
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 | | 0.958857 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.067531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.3194 % / 0.7175 %
||T1||/||T2|| : 9.7695
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 | | -0.395797 |
| 2 2 | 1 1 | 27 | | -0.491203 |
| 3 3 | 1 1 | 34 | | -0.491202 |
| 6 6 | 1 1 | 55 | | -0.396553 |
| 7 7 | 1 1 | 62 | | -0.396553 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.021166 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.021166 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.028845 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.028845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8262 %
Double Excitation Contribution (+/-): 0.2223 % / 0.9515 %
||T1||/||T2|| : 9.1755
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 | | -0.568472 |
| 3 3 | 1 1 | 34 | | 0.568487 |
| 6 6 | 1 1 | 55 | | -0.411632 |
| 7 7 | 1 1 | 62 | | 0.411642 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022896 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022896 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.037331 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.037332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021669
*******************************************************************************
--------------------------
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 0.1648594347 4.4860534190
2 0.9170807004 24.9550352908
3 0.9464793005 25.7550118914
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.116864313796867
@@ 2 2 -198.364643048097918
@@ 2 3 -198.335244448067982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1793 %
Double Excitation Contribution : 6.8207 %
||T1||/||T2|| : 3.6961
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 | | 0.957205 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.207674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193059
Printed all double excitations greater than 0.052233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5815 %
Double Excitation Contribution : 86.4185 %
||T1||/||T2|| : 0.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.116955 |
| 5 6 | 1 1 | 38 | | 0.155406 |
| 5 6 | 2 1 | 39 | | -0.298170 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.190278 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.880978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.073706
Printed all double excitations greater than 0.185923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3601 %
Double Excitation Contribution : 6.6399 %
||T1||/||T2|| : 3.7497
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 | | 0.303625 |
| 5 6 | 2 1 | 39 | | 0.906529 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058386 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.110860 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.108046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193246
Printed all double excitations greater than 0.051536
*******************************************************************************
--------------------------
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
2 9.10565604D-01 2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.10565604D-01-2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11969461
2 0.91056560
3 0.91056560
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00252519
3 -0.00252519
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1196683518 3.2563414988
2 0.8625898584 23.4722640518
3 0.9099250788 24.7603209216
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.162055396716738
@@ 2 2 -198.419133890150732
@@ 2 3 -198.371798669718288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4653 %
Double Excitation Contribution (+/-): 0.1874 % / 1.3474 %
||T1||/||T2|| : 8.0099
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 | | 0.981834 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.082255 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5309 %
Double Excitation Contribution (+/-): 2.8392 % / 80.6299 %
||T1||/||T2|| : 0.4450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.205946 |
| 1 2 | 4 1 | 18 | | -0.096221 |
| 5 6 | 1 1 | 38 | | 0.229671 |
| 5 6 | 2 1 | 39 | | -0.217820 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.857980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.081316
Printed all double excitations greater than 0.182723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3666 %
Double Excitation Contribution (+/-): 0.2945 % / 1.3388 %
||T1||/||T2|| : 7.7604
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 | | 0.515567 |
| 5 6 | 2 1 | 39 | | 0.835473 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.036476 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.031574 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.029781 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.028212 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034212 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.028384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025561
*******************************************************************************
--------------------------
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 0.1648594347 4.4860534190
2 0.9170807004 24.9550352908
3 0.9464793005 25.7550118914
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.116864313796867
@@ 3 2 -198.364643048097918
@@ 3 3 -198.335244448068011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1793 %
Double Excitation Contribution : 6.8207 %
||T1||/||T2|| : 3.6961
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 | | 0.957205 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.207674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193059
Printed all double excitations greater than 0.052233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5815 %
Double Excitation Contribution : 86.4185 %
||T1||/||T2|| : 0.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.116955 |
| 5 7 | 1 1 | 41 | | 0.155406 |
| 5 7 | 2 1 | 42 | | -0.298170 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.190278 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.880978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.073706
Printed all double excitations greater than 0.185923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3601 %
Double Excitation Contribution : 6.6399 %
||T1||/||T2|| : 3.7497
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 | | 0.303625 |
| 5 7 | 2 1 | 42 | | 0.906529 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058386 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.108046 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.110860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193246
Printed all double excitations greater than 0.051536
*******************************************************************************
--------------------------
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
2 9.10565604D-01 2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 9.10565604D-01-2.52519277D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11969461
2 0.91056560
3 0.91056560
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00252519
3 -0.00252519
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1196683518 3.2563414988
2 0.8625898584 23.4722640518
3 0.9099250788 24.7603209216
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.162055396716738
@@ 3 2 -198.419133890150704
@@ 3 3 -198.371798669718288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4653 %
Double Excitation Contribution (+/-): 0.1874 % / 1.3474 %
||T1||/||T2|| : 8.0099
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 | | 0.981834 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.082255 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5309 %
Double Excitation Contribution (+/-): 2.8392 % / 80.6299 %
||T1||/||T2|| : 0.4450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.205946 |
| 1 3 | 4 1 | 21 | | -0.096221 |
| 5 7 | 1 1 | 41 | | 0.229671 |
| 5 7 | 2 1 | 42 | | -0.217820 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.857980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.081316
Printed all double excitations greater than 0.182723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3666 %
Double Excitation Contribution (+/-): 0.2945 % / 1.3388 %
||T1||/||T2|| : 7.7604
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 | | 0.515567 |
| 5 7 | 2 1 | 42 | | 0.835473 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.036476 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.029781 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.028212 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034212 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.031574 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.028384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025561
*******************************************************************************
--------------------------
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 0.4887217406 13.2987950540
2 1.0090764035 27.4583657118
3 1.0920858086 29.7171665288
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.793002007968852
@@ 4 2 -198.272647345059596
@@ 4 3 -198.189637939894254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0888 %
Double Excitation Contribution : 99.9112 %
||T1||/||T2|| : 0.0298
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 | | 0.010215 |
| 3 2 | 1 1 | 7 | | 0.010215 |
| 6 7 | 1 1 | 31 | | -0.017199 |
| 7 6 | 1 1 | 24 | | -0.017199 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.859336 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.482122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.005959
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0906 %
Double Excitation Contribution : 95.9094 %
||T1||/||T2|| : 0.2065
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 | | 0.121161 |
| 3 2 | 1 1 | 7 | | 0.121161 |
| 6 7 | 1 1 | 31 | | 0.075059 |
| 7 6 | 1 1 | 24 | | 0.075059 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.452216 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.827192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.040451
Printed all double excitations greater than 0.195867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9829 %
Double Excitation Contribution : 4.0171 %
||T1||/||T2|| : 4.8881
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 | | -0.579943 |
| 3 2 | 1 1 | 7 | | 0.579943 |
| 6 7 | 1 1 | 31 | | -0.377592 |
| 7 6 | 1 1 | 24 | | 0.377592 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.079535 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.079535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040085
*******************************************************************************
--------------------------
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 0.4771355942 12.9835199752
2 0.9323054255 25.3693211335
3 1.0546482453 28.6984386105
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.804588154280481
@@ 4 2 -198.349418323053925
@@ 4 3 -198.227075503176508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3404 %
Double Excitation Contribution (+/-): 0.0942 % / 99.5654 %
||T1||/||T2|| : 0.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.017292 |
| 3 2 | 1 1 | 7 | | 0.017292 |
| 6 7 | 1 1 | 31 | | 0.034953 |
| 7 6 | 1 1 | 24 | | -0.034953 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.880834 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.436541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.011668
Printed all double excitations greater than 0.199659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4222 %
Double Excitation Contribution (+/-): 0.1053 % / 94.4725 %
||T1||/||T2|| : 0.2394
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 | | -0.141479 |
| 3 2 | 1 1 | 7 | | 0.141479 |
| 6 7 | 1 1 | 31 | | -0.081759 |
| 7 6 | 1 1 | 24 | | 0.081759 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.405431 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.844957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.046571
Printed all double excitations greater than 0.194502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8259 %
Double Excitation Contribution (+/-): 0.2229 % / 0.9512 %
||T1||/||T2|| : 9.1746
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 | | -0.568487 |
| 3 2 | 1 1 | 7 | | -0.568487 |
| 6 7 | 1 1 | 31 | | -0.411625 |
| 7 6 | 1 1 | 24 | | -0.411625 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.022938 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.022938 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.037298 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.037298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021671
*******************************************************************************
--------------------------
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 0.5582079384 15.1896106819
2 0.9647125438 26.2511636816
3 0.9840935075 26.7785465315
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.723515810084507
@@ 5 2 -198.317011204719790
@@ 5 3 -198.297630241009983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0259 %
Double Excitation Contribution : 4.9741 %
||T1||/||T2|| : 4.3708
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 | | 0.919132 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.120953 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.065433 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.065433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.194962
Printed all double excitations greater than 0.044605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1209 %
Double Excitation Contribution : 72.8791 %
||T1||/||T2|| : 0.6100
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 | | -0.362054 |
| 3 7 | 1 1 | 63 | | 0.362054 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.574535 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.574535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.104156
Printed all double excitations greater than 0.170738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5890 %
Double Excitation Contribution : 80.4110 %
||T1||/||T2|| : 0.4936
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 | | -0.143239 |
| 3 7 | 1 1 | 63 | | -0.143239 |
| 5 1 | 1 1 | 1 | | 0.373147 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.591207 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.591207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.088519
Printed all double excitations greater than 0.179344
*******************************************************************************
--------------------------
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 0.2425627166 6.6004672769
2 0.5257890111 14.3074467957
3 0.5278487493 14.3634951210
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.039161031904513
@@ 5 2 -198.755934737375526
@@ 5 3 -198.753874999256851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4611 %
Double Excitation Contribution (+/-): 0.1122 % / 0.4267 %
||T1||/||T2|| : 13.5852
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 | | 0.983721 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003879 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009548 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011344 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009036 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005926 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003900 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003636 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008590 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003183 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003197 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.007398 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013643 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003549 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003605 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003605 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.012083 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005352 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004848 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005849 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005849 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008681 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005098 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003228 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003228 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010853 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010243 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005408 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008590 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.006789 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004233 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003110 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004360 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003166 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005021 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006224 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003051 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003562 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.002955 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004360 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003166 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003812 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005021 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006224 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003051 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003562 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.002955 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004017 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006874 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005589 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004017 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006874 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003282 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005567 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003800 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004983 |
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003151 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.002980 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003650 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005567 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003800 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004983 |
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003151 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.002980 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003650 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004011 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.002948 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003008 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003569 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003101 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005116 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004426 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006111 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003846 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005234 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003659 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004575 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004296 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003156 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003226 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006860 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009009 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004426 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006111 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003846 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005234 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003659 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004575 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004296 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003156 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003226 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006860 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009009 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003268 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003268 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007695 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003127 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003127 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004546 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004168 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009064 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003174 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004589 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003060 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003595 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005455 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003280 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004758 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005125 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003844 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003268 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003268 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003127 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007695 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003127 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004546 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004168 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009064 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003174 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004589 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003060 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003595 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005455 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003280 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004758 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005125 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.002936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4830 %
Double Excitation Contribution (+/-): 0.0896 % / 99.4274 %
||T1||/||T2|| : 0.0697
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 | | -0.041653 |
| 3 7 | 1 1 | 63 | | 0.041653 |
| 6 2 | 1 1 | 29 | | 0.022216 |
| 7 3 | 1 1 | 36 | | -0.022216 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696254 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.013900
Printed all double excitations greater than 0.199516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6822 %
Double Excitation Contribution (+/-): 0.0871 % / 99.2307 %
||T1||/||T2|| : 0.0829
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 | | -0.043343 |
| 3 7 | 1 1 | 63 | | -0.043343 |
| 5 1 | 1 1 | 1 | | -0.024651 |
| 5 1 | 1 2 | 15 | | -0.033582 |
| 6 2 | 1 1 | 29 | | 0.021424 |
| 7 3 | 1 1 | 36 | | 0.021424 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.695466 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.695466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.016519
Printed all double excitations greater than 0.199317
*******************************************************************************
--------------------------
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 0.2747985336 7.4776484785
2 0.8126965868 22.1145990695
3 0.8684541645 23.6318399378
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.006925214908819
@@ 6 2 -198.469027161725478
@@ 6 3 -198.413269584065205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7363 %
Double Excitation Contribution : 12.2637 %
||T1||/||T2|| : 2.6747
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 | | 0.929204 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.304026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.187335
Printed all double excitations greater than 0.070039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4391 %
Double Excitation Contribution : 88.5609 %
||T1||/||T2|| : 0.3594
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 | | -0.119396 |
| 5 2 | 1 1 | 15 | | 0.300694 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.899173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.067643
Printed all double excitations greater than 0.188214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3829 %
Double Excitation Contribution : 5.6171 %
||T1||/||T2|| : 4.0991
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 | | 0.960624 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.124720 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.055329 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.055937 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052927 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.050489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047401
*******************************************************************************
--------------------------
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 0.2493752467 6.7858456515
2 0.7392672476 20.1164851085
3 0.8442562903 22.9733822862
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.032348501782565
@@ 6 2 -198.542456500914057
@@ 6 3 -198.437467458252428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6780 %
Double Excitation Contribution (+/-): 0.1571 % / 2.1649 %
||T1||/||T2|| : 6.4859
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 | | 0.978429 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.120861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.030476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2350 %
Double Excitation Contribution (+/-): 2.0815 % / 74.6836 %
||T1||/||T2|| : 0.5502
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 | | -0.215091 |
| 1 6 | 4 1 | 42 | | -0.103226 |
| 5 2 | 1 1 | 15 | | 0.397831 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.826763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.096405
Printed all double excitations greater than 0.175231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2456 %
Double Excitation Contribution (+/-): 0.4428 % / 1.3116 %
||T1||/||T2|| : 7.4833
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 | | 0.968895 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.061078 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.030846 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.045721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026491
*******************************************************************************
--------------------------
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 0.2747985336 7.4776484785
2 0.8126965868 22.1145990695
3 0.8684541645 23.6318399378
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.006925214908819
@@ 7 2 -198.469027161725478
@@ 7 3 -198.413269584065233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7363 %
Double Excitation Contribution : 12.2637 %
||T1||/||T2|| : 2.6747
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 | | 0.929204 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.304026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.187335
Printed all double excitations greater than 0.070039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4391 %
Double Excitation Contribution : 88.5609 %
||T1||/||T2|| : 0.3594
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 | | -0.119396 |
| 5 3 | 1 1 | 18 | | 0.300694 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.899173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.067643
Printed all double excitations greater than 0.188214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3829 %
Double Excitation Contribution : 5.6171 %
||T1||/||T2|| : 4.0991
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 | | 0.960624 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.124720 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.055329 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.055937 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052927 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.050489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047401
*******************************************************************************
--------------------------
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 0.2493752467 6.7858456515
2 0.7392672476 20.1164851085
3 0.8442562903 22.9733822862
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.032348501782565
@@ 7 2 -198.542456500914057
@@ 7 3 -198.437467458252428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6780 %
Double Excitation Contribution (+/-): 0.1571 % / 2.1649 %
||T1||/||T2|| : 6.4859
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 | | 0.978429 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.120861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.030476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2350 %
Double Excitation Contribution (+/-): 2.0815 % / 74.6836 %
||T1||/||T2|| : 0.5502
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 | | -0.215091 |
| 1 7 | 4 1 | 45 | | -0.103226 |
| 5 3 | 1 1 | 18 | | 0.397831 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.826763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.096405
Printed all double excitations greater than 0.175231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2456 %
Double Excitation Contribution (+/-): 0.4428 % / 1.3116 %
||T1||/||T2|| : 7.4833
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 | | 0.968895 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.061078 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.030846 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.045721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026491
*******************************************************************************
--------------------------
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 0.5230850979 14.2338695731
2 0.9647127776 26.2511700441
3 0.9874872048 26.8708937331
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.758638650635930
@@ 8 2 -198.317010970903425
@@ 8 3 -198.294236543689721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1186 %
Double Excitation Contribution : 99.8814 %
||T1||/||T2|| : 0.0345
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 | | 0.020493 |
| 3 6 | 1 1 | 24 | | -0.020493 |
| 6 3 | 1 1 | 14 | | -0.011346 |
| 7 2 | 1 1 | 7 | | 0.011346 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697814 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.006887
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1185 %
Double Excitation Contribution : 72.8815 %
||T1||/||T2|| : 0.6100
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 | | 0.362039 |
| 3 6 | 1 1 | 24 | | 0.362037 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.574547 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.574547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.104151
Printed all double excitations greater than 0.170741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5538 %
Double Excitation Contribution : 4.4462 %
||T1||/||T2|| : 4.6359
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 | | -0.684617 |
| 3 6 | 1 1 | 24 | | 0.684622 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.090307 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.090306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042172
*******************************************************************************
--------------------------
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 0.5257885503 14.3074342564
2 0.8831957775 24.0329796351
3 0.9617530933 26.1706329370
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.755935198186052
@@ 8 2 -198.398527970986805
@@ 8 3 -198.319970655218725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4830 %
Double Excitation Contribution (+/-): 0.0895 % / 99.4275 %
||T1||/||T2|| : 0.0697
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 | | -0.041652 |
| 3 6 | 1 1 | 24 | | -0.041652 |
| 6 3 | 1 1 | 14 | | 0.022213 |
| 7 2 | 1 1 | 7 | | 0.022213 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696255 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.013899
Printed all double excitations greater than 0.199516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5429 %
Double Excitation Contribution (+/-): 0.1235 % / 91.3336 %
||T1||/||T2|| : 0.3056
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 | | 0.195240 |
| 3 6 | 1 1 | 24 | | -0.195240 |
| 6 3 | 1 1 | 14 | | 0.064674 |
| 7 2 | 1 1 | 7 | | -0.064674 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.649872 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.649872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.058456
Printed all double excitations greater than 0.191266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5820 %
Double Excitation Contribution (+/-): 0.3769 % / 1.0412 %
||T1||/||T2|| : 8.3378
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 | | 0.689113 |
| 3 6 | 1 1 | 24 | | 0.689113 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.044654 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.044654 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032537 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023816
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 : -199.2817237485225803
Iter. 1: Coupled cluster CC3 energy : -199.3007813802019257
Iter. 2: Coupled cluster CC3 energy : -199.2994320405529152
Iter. 3: Coupled cluster CC3 energy : -199.3006777310687596
Iter. 4: Coupled cluster CC3 energy : -199.3007966374347291
Iter. 5: Coupled cluster CC3 energy : -199.3007649936779728
Iter. 6: Coupled cluster CC3 energy : -199.3007698582582350
Iter. 7: Coupled cluster CC3 energy : -199.3007693214524636
Iter. 8: Coupled cluster CC3 energy : -199.3007681965647180
Iter. 9: Coupled cluster CC3 energy : -199.3007685067229318
Iter. 10: Coupled cluster CC3 energy : -199.3007682701546059
Iter. 11: Coupled cluster CC3 energy : -199.3007683655270341
Iter. 12: Coupled cluster CC3 energy : -199.3007683721881165
CC3 energy converged to within 0.10D-07 is -199.300768372188
Final 2-norm of the CC vector function: 4.71403497D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7504609093
Total RSTAR energy: -199.2817237485
Total CC3 energy: -199.3007683722
+--------------------------------------------+
! 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= 1.042792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408028339 9.2737168533
2 0.7508123120 20.4306422925
3 0.8742722582 23.7901583214
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.959965538280926
@@ 1 2 -198.549956060146883
@@ 1 3 -198.426496114010121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2752 %
Double Excitation Contribution : 99.7248 %
||T1||/||T2|| : 0.0525
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 | | -0.010960 |
| 3 3 | 1 1 | 34 | | -0.010960 |
| 5 5 | 1 1 | 41 | | -0.040765 |
| 6 6 | 1 1 | 55 | | 0.018058 |
| 7 7 | 1 1 | 62 | | 0.018058 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.606289 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.606289 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.320573 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.320573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.010491
Printed all double excitations greater than 0.199725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9869 %
Double Excitation Contribution : 76.0131 %
||T1||/||T2|| : 0.5617
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 | | 0.473575 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.581552 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.379990 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.379990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.097953
Printed all double excitations greater than 0.174371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2050 %
Double Excitation Contribution : 90.7950 %
||T1||/||T2|| : 0.3184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.067527 |
| 1 1 | 4 2 | 17 | | 0.064524 |
| 5 5 | 1 1 | 41 | | 0.275126 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.238923 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.238927 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.594714 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.408815 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.408814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.060680
Printed all double excitations greater than 0.190573
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.874272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333612 9.078046
2 0.345854 9.411165
3 0.757669 20.617210
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337151 9.174337
2 0.349119 9.500002
3 0.761888 20.732021
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337025 9.170920
2 0.349005 9.496914
3 0.761740 20.727996
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337029 9.171036
2 0.349009 9.497021
3 0.761744 20.728105
Converged root to diff. -0.000004 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.539024513150906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1011 %
Double Excitation Contribution : 99.8989 %
||T1||/||T2|| : 0.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009791 |
| 3 3 | 1 1 | 34 | | 0.009791 |
| 6 6 | 1 1 | 55 | | 0.018230 |
| 7 7 | 1 1 | 62 | | -0.018230 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620434 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.620434 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.295519 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.295519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.006358
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2787 %
Double Excitation Contribution : 99.7213 %
||T1||/||T2|| : 0.0529
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 | | -0.011234 |
| 3 3 | 1 1 | 34 | | -0.011234 |
| 5 5 | 1 1 | 41 | | -0.040727 |
| 6 6 | 1 1 | 55 | | 0.018419 |
| 7 7 | 1 1 | 62 | | 0.018419 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.604019 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.604019 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.324459 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.324459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.010558
Printed all double excitations greater than 0.199721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1831 %
Double Excitation Contribution : 73.8169 %
||T1||/||T2|| : 0.5956
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 | | 0.494996 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.598443 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.355511 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.355512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.102339
Printed all double excitations greater than 0.171834
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= 0.349009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348129 9.473064
2 0.359334 9.777986
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= 0.359334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347872 9.466077
2 0.359097 9.771518
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= 0.359097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347878 9.466233
2 0.359102 9.771664
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.941666315625127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1060 %
Double Excitation Contribution : 99.8940 %
||T1||/||T2|| : 0.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010163 |
| 3 3 | 1 1 | 34 | | 0.010163 |
| 6 6 | 1 1 | 55 | | 0.018689 |
| 7 7 | 1 1 | 62 | | -0.018689 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.617040 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.617040 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.301894 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.301894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.006511
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2842 %
Double Excitation Contribution : 99.7158 %
||T1||/||T2|| : 0.0534
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 | | -0.011558 |
| 3 3 | 1 1 | 34 | | -0.011558 |
| 5 5 | 1 1 | 41 | | -0.040837 |
| 6 6 | 1 1 | 55 | | 0.018840 |
| 7 7 | 1 1 | 62 | | 0.018840 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.601602 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.601602 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.328528 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.328528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.010662
Printed all double excitations greater than 0.199716
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348156 9.473794
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348149 9.473613
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.952619497284189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1061 %
Double Excitation Contribution : 99.8939 %
||T1||/||T2|| : 0.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010166 |
| 3 3 | 1 1 | 34 | | 0.010166 |
| 6 6 | 1 1 | 55 | | 0.018704 |
| 7 7 | 1 1 | 62 | | -0.018704 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.616970 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.616970 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.302017 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.302017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.006515
Printed all double excitations greater than 0.199894
--------------------------
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= 1.054650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8751567225 23.8142258191
2 0.9966551598 27.1203664791
3 1.0521712491 28.6310361129
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.425611649714966
@@ 1 2 -198.304113212352149
@@ 1 3 -198.248597123125109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4719 %
Double Excitation Contribution (+/-): 0.2709 % / 2.2572 %
||T1||/||T2|| : 6.2093
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 | | 0.957457 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4868 %
Double Excitation Contribution (+/-): 0.4035 % / 1.1097 %
||T1||/||T2|| : 8.0674
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 | | -0.406426 |
| 2 2 | 1 1 | 27 | | -0.492444 |
| 3 3 | 1 1 | 34 | | -0.492444 |
| 6 6 | 1 1 | 55 | | -0.387989 |
| 7 7 | 1 1 | 62 | | -0.387989 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032688 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032688 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036837 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0879 %
Double Excitation Contribution (+/-): 0.3366 % / 1.5755 %
||T1||/||T2|| : 7.1622
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 | | -0.576976 |
| 3 3 | 1 1 | 34 | | 0.577005 |
| 6 6 | 1 1 | 55 | | -0.394991 |
| 7 7 | 1 1 | 62 | | 0.395002 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.037114 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.037115 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.051627 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.051629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027656
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= 1.052171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875158 23.814253
2 0.996653 27.120318
3 1.052168 28.630942
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.248600576267677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4719 %
Double Excitation Contribution (+/-): 0.2709 % / 2.2572 %
||T1||/||T2|| : 6.2093
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 | | 0.957456 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4868 %
Double Excitation Contribution (+/-): 0.4035 % / 1.1097 %
||T1||/||T2|| : 8.0674
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 | | -0.406427 |
| 2 2 | 1 1 | 27 | | -0.492444 |
| 3 3 | 1 1 | 34 | | -0.492443 |
| 6 6 | 1 1 | 55 | | -0.387989 |
| 7 7 | 1 1 | 62 | | -0.387989 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032688 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032688 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036837 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0879 %
Double Excitation Contribution (+/-): 0.3366 % / 1.5755 %
||T1||/||T2|| : 7.1622
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 | | -0.576976 |
| 3 3 | 1 1 | 34 | | 0.577005 |
| 6 6 | 1 1 | 55 | | -0.394991 |
| 7 7 | 1 1 | 62 | | 0.395002 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.037114 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.037115 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.051627 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.051629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027656
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875319 23.818636
2 0.996688 27.121261
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.304080344296153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4820 %
Double Excitation Contribution (+/-): 0.2700 % / 2.2479 %
||T1||/||T2|| : 6.2221
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 | | 0.957451 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.080263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.031736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4965 %
Double Excitation Contribution (+/-): 0.4017 % / 1.1018 %
||T1||/||T2|| : 8.0940
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 | | -0.405996 |
| 2 2 | 1 1 | 27 | | -0.492548 |
| 3 3 | 1 1 | 34 | | -0.492548 |
| 6 6 | 1 1 | 55 | | -0.388112 |
| 7 7 | 1 1 | 62 | | -0.388112 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.032463 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.032463 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.036724 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.036724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024523
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875640 23.827381
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875640 23.827378
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.425128319943951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5024 %
Double Excitation Contribution (+/-): 0.2676 % / 2.2300 %
||T1||/||T2|| : 6.2480
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 | | 0.957435 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.079959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031608
*******************************************************************************
--------------------------
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= 0.946479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1600337200 4.3547390405
2 0.7702594365 20.9598254677
3 0.9411328700 25.6095281178
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.140734652224864
@@ 2 2 -198.530508935697185
@@ 2 3 -198.359635502201456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.942977 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.258850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1121 %
Double Excitation Contribution : 93.8879 %
||T1||/||T2|| : 0.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.074535 |
| 5 6 | 1 1 | 38 | | 0.223555 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.049445
Printed all double excitations greater than 0.193792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1597 %
Double Excitation Contribution : 7.8403 %
||T1||/||T2|| : 3.4285
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 | | 0.258412 |
| 5 6 | 2 1 | 39 | | 0.914828 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.057449 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.081372 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056315 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.122931 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069824 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.060450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192000
Printed all double excitations greater than 0.056001
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160047 4.355093
2 0.770431 20.964493
3 0.941140 25.609722
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.359628368430407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4570 %
Double Excitation Contribution : 9.5430 %
||T1||/||T2|| : 3.0788
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 | | 0.942996 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.258785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190218
Printed all double excitations greater than 0.061783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1121 %
Double Excitation Contribution : 93.8879 %
||T1||/||T2|| : 0.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.074562 |
| 5 6 | 1 1 | 38 | | 0.223529 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.049445
Printed all double excitations greater than 0.193792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1630 %
Double Excitation Contribution : 7.8370 %
||T1||/||T2|| : 3.4293
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 | | 0.258386 |
| 5 6 | 2 1 | 39 | | 0.914857 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.057428 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.081358 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.055996 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056301 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.122898 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069807 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.060422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055989
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= 0.770431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160482 4.366924
2 0.775674 21.107175
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= 0.775674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160470 4.366602
2 0.775520 21.102968
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= 0.775520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160470 4.366611
2 0.775524 21.103095
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.525243891518045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5677 %
Double Excitation Contribution : 9.4323 %
||T1||/||T2|| : 3.0987
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 | | 0.943593 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.256901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190334
Printed all double excitations greater than 0.061424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1164 %
Double Excitation Contribution : 93.8836 %
||T1||/||T2|| : 0.2552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.075490 |
| 5 6 | 1 1 | 38 | | 0.222745 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.049463
Printed all double excitations greater than 0.193787
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161870 4.404717
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161868 4.404646
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.138900609136385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8973 %
Double Excitation Contribution : 9.1027 %
||T1||/||T2|| : 3.1600
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 | | 0.945364 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.251181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190680
Printed all double excitations greater than 0.060341
*******************************************************************************
--------------------------
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= 0.909925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179794655 3.2103845657
2 0.7130280873 19.4024812357
3 0.9062710075 24.6608885841
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.182788906647204
@@ 2 2 -198.587740284900150
@@ 2 3 -198.394497364662101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9486 %
Double Excitation Contribution (+/-): 0.2045 % / 1.8469 %
||T1||/||T2|| : 6.9099
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 | | 0.979095 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.103188 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6216 %
Double Excitation Contribution (+/-): 2.9041 % / 84.4742 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.138818 |
| 1 2 | 4 1 | 18 | | -0.088819 |
| 5 6 | 1 1 | 38 | | 0.299942 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.886139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.071054
Printed all double excitations greater than 0.186953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.3940 % / 1.9051 %
||T1||/||T2|| : 6.5188
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 | | 0.513865 |
| 5 6 | 2 1 | 39 | | 0.831303 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030575 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.058851 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.039360 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034933 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.044060 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197688
Printed all double excitations greater than 0.030326
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.906271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117984 3.210498
2 0.713148 19.405758
3 0.906264 24.660710
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.394503911504586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9490 %
Double Excitation Contribution (+/-): 0.2045 % / 1.8465 %
||T1||/||T2|| : 6.9106
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 | | 0.979097 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.103171 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6223 %
Double Excitation Contribution (+/-): 2.9044 % / 84.4733 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.138852 |
| 1 2 | 4 1 | 18 | | -0.088833 |
| 5 6 | 1 1 | 38 | | 0.299929 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.886125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.071056
Printed all double excitations greater than 0.186952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.3940 % / 1.9051 %
||T1||/||T2|| : 6.5188
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 | | 0.513865 |
| 5 6 | 2 1 | 39 | | 0.831305 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030575 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.058851 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.039360 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034933 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.044060 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030326
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= 0.713148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118361 3.220779
2 0.719178 19.569824
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= 0.719178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118354 3.220586
2 0.718998 19.564940
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= 0.718998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118354 3.220588
2 0.719003 19.565080
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.581764898223213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9739 %
Double Excitation Contribution (+/-): 0.2037 % / 1.8224 %
||T1||/||T2|| : 6.9538
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 | | 0.979247 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.102266 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6859 %
Double Excitation Contribution (+/-): 2.9121 % / 84.4021 %
||T1||/||T2|| : 0.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.141183 |
| 1 2 | 4 1 | 18 | | -0.089140 |
| 5 6 | 1 1 | 38 | | 0.299074 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.885065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.071234
Printed all double excitations greater than 0.186884
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119412 3.249352
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119411 3.249349
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.181356972138587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0366 %
Double Excitation Contribution (+/-): 0.2018 % / 1.7617 %
||T1||/||T2|| : 7.0662
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 | | 0.979627 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.099942 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028024
*******************************************************************************
--------------------------
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= 0.946479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1600337200 4.3547390405
2 0.7702594365 20.9598254677
3 0.9411328700 25.6095281178
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.140734652224836
@@ 3 2 -198.530508935697185
@@ 3 3 -198.359635502201428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4536 %
Double Excitation Contribution : 9.5464 %
||T1||/||T2|| : 3.0782
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 | | 0.942977 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.258850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190214
Printed all double excitations greater than 0.061795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1121 %
Double Excitation Contribution : 93.8879 %
||T1||/||T2|| : 0.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.074535 |
| 5 7 | 1 1 | 41 | | 0.223555 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.049445
Printed all double excitations greater than 0.193792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1597 %
Double Excitation Contribution : 7.8403 %
||T1||/||T2|| : 3.4285
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 | | 0.258412 |
| 5 7 | 2 1 | 42 | | 0.914828 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056315 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.081372 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.057449 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.122931 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.060450 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192000
Printed all double excitations greater than 0.056001
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160047 4.355093
2 0.770431 20.964493
3 0.941140 25.609722
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.359628368430378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4570 %
Double Excitation Contribution : 9.5430 %
||T1||/||T2|| : 3.0788
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 | | 0.942996 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.258785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190218
Printed all double excitations greater than 0.061783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1121 %
Double Excitation Contribution : 93.8879 %
||T1||/||T2|| : 0.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.074562 |
| 5 7 | 1 1 | 41 | | 0.223529 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.049445
Printed all double excitations greater than 0.193792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1630 %
Double Excitation Contribution : 7.8370 %
||T1||/||T2|| : 3.4293
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 | | 0.258386 |
| 5 7 | 2 1 | 42 | | 0.914857 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056301 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.081358 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.055996 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.057428 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.122898 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.060422 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192003
Printed all double excitations greater than 0.055989
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= 0.770431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160482 4.366924
2 0.775674 21.107175
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= 0.775674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160470 4.366602
2 0.775520 21.102968
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= 0.775520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160470 4.366611
2 0.775524 21.103095
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.525243891518045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5677 %
Double Excitation Contribution : 9.4323 %
||T1||/||T2|| : 3.0987
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 | | 0.943593 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.256901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190334
Printed all double excitations greater than 0.061424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1164 %
Double Excitation Contribution : 93.8836 %
||T1||/||T2|| : 0.2552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.075490 |
| 5 7 | 1 1 | 41 | | 0.222745 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.049463
Printed all double excitations greater than 0.193787
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161870 4.404717
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161868 4.404646
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.138900609136385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8973 %
Double Excitation Contribution : 9.1027 %
||T1||/||T2|| : 3.1600
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 | | 0.945364 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.251181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190680
Printed all double excitations greater than 0.060341
*******************************************************************************
--------------------------
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= 0.909925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179794655 3.2103845657
2 0.7130280873 19.4024812357
3 0.9062710075 24.6608885841
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.182788906647204
@@ 3 2 -198.587740284900178
@@ 3 3 -198.394497364662072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9486 %
Double Excitation Contribution (+/-): 0.2045 % / 1.8469 %
||T1||/||T2|| : 6.9099
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 | | 0.979095 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.103188 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6216 %
Double Excitation Contribution (+/-): 2.9041 % / 84.4742 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.138818 |
| 1 3 | 4 1 | 21 | | -0.088819 |
| 5 7 | 1 1 | 41 | | 0.299942 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.886139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.071054
Printed all double excitations greater than 0.186953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.3940 % / 1.9051 %
||T1||/||T2|| : 6.5188
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 | | 0.513865 |
| 5 7 | 2 1 | 42 | | 0.831303 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.058851 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030575 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.039360 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034933 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.044060 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197688
Printed all double excitations greater than 0.030326
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.906271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117984 3.210498
2 0.713148 19.405758
3 0.906264 24.660710
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.394503911504586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9490 %
Double Excitation Contribution (+/-): 0.2045 % / 1.8465 %
||T1||/||T2|| : 6.9106
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 | | 0.979097 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.103171 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6223 %
Double Excitation Contribution (+/-): 2.9044 % / 84.4733 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.138852 |
| 1 3 | 4 1 | 21 | | -0.088833 |
| 5 7 | 1 1 | 41 | | 0.299929 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.886125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.071056
Printed all double excitations greater than 0.186952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7009 %
Double Excitation Contribution (+/-): 0.3940 % / 1.9051 %
||T1||/||T2|| : 6.5188
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 | | 0.513865 |
| 5 7 | 2 1 | 42 | | 0.831305 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.058851 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030575 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.039360 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034933 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.044060 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030326
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= 0.713148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118361 3.220779
2 0.719178 19.569824
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= 0.719178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118354 3.220586
2 0.718998 19.564940
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= 0.718998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118354 3.220588
2 0.719003 19.565080
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.581764898223213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9739 %
Double Excitation Contribution (+/-): 0.2037 % / 1.8224 %
||T1||/||T2|| : 6.9538
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 | | 0.979247 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.102266 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6859 %
Double Excitation Contribution (+/-): 2.9121 % / 84.4021 %
||T1||/||T2|| : 0.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.141183 |
| 1 3 | 4 1 | 21 | | -0.089140 |
| 5 7 | 1 1 | 41 | | 0.299074 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.885065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.071234
Printed all double excitations greater than 0.186884
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119412 3.249352
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119411 3.249349
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.181356972138587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0366 %
Double Excitation Contribution (+/-): 0.2018 % / 1.7617 %
||T1||/||T2|| : 7.0662
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 | | 0.979627 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.099942 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028024
*******************************************************************************
--------------------------
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= 1.092086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3263927105 8.8815974478
2 0.7541613529 20.5217743307
3 1.0839800232 29.4965968859
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.974375661721751
@@ 4 2 -198.546607019264059
@@ 4 3 -198.216788349037984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0494 %
Double Excitation Contribution : 99.9506 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.006750 |
| 3 2 | 1 1 | 7 | | 0.006750 |
| 6 7 | 1 1 | 31 | | -0.012729 |
| 7 6 | 1 1 | 24 | | -0.012729 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894870 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.412891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.004446
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1958 %
Double Excitation Contribution : 99.8042 %
||T1||/||T2|| : 0.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.027594 |
| 3 2 | 1 1 | 7 | | 0.027594 |
| 6 7 | 1 1 | 31 | | 0.012340 |
| 7 6 | 1 1 | 24 | | 0.012340 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.408430 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.890170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008850
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4669 %
Double Excitation Contribution : 85.5331 %
||T1||/||T2|| : 0.4113
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 | | -0.231827 |
| 3 2 | 1 1 | 7 | | 0.231827 |
| 6 7 | 1 1 | 31 | | -0.135787 |
| 7 6 | 1 1 | 24 | | 0.135787 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.431583 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.431583 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.457973 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.457973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.076071
Printed all double excitations greater than 0.184968
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= 1.083980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326677 8.889344
2 0.754774 20.538440
3 1.084176 29.501943
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= 1.084176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326671 8.889157
2 0.754759 20.538036
3 1.084172 29.501817
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.216596511823667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0495 %
Double Excitation Contribution : 99.9505 %
||T1||/||T2|| : 0.0223
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 | | 0.006754 |
| 3 2 | 1 1 | 7 | | 0.006754 |
| 6 7 | 1 1 | 31 | | -0.012739 |
| 7 6 | 1 1 | 24 | | -0.012739 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894724 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.413197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.004449
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1966 %
Double Excitation Contribution : 99.8034 %
||T1||/||T2|| : 0.0444
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 | | 0.027649 |
| 3 2 | 1 1 | 7 | | 0.027649 |
| 6 7 | 1 1 | 31 | | 0.012378 |
| 7 6 | 1 1 | 24 | | 0.012378 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.408696 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.889994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008868
Printed all double excitations greater than 0.199803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2904 %
Double Excitation Contribution : 84.7096 %
||T1||/||T2|| : 0.4249
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 | | -0.238250 |
| 3 2 | 1 1 | 7 | | 0.238250 |
| 6 7 | 1 1 | 31 | | -0.139744 |
| 7 6 | 1 1 | 24 | | 0.139744 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.429504 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.429504 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.455479 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.455479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.078206
Printed all double excitations greater than 0.184076
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.754759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337236 9.176650
2 0.776934 21.141462
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336579 9.158793
2 0.775590 21.104878
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336620 9.159883
2 0.775672 21.107116
Converged root to diff. -0.000082 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.525096111022833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0518 %
Double Excitation Contribution : 99.9482 %
||T1||/||T2|| : 0.0228
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 | | 0.007015 |
| 3 2 | 1 1 | 7 | | 0.007015 |
| 6 7 | 1 1 | 31 | | -0.013052 |
| 7 6 | 1 1 | 24 | | -0.013052 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.889755 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.423261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004553
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2387 %
Double Excitation Contribution : 99.7613 %
||T1||/||T2|| : 0.0489
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 | | 0.030350 |
| 3 2 | 1 1 | 7 | | 0.030350 |
| 6 7 | 1 1 | 31 | | 0.014301 |
| 7 6 | 1 1 | 24 | | 0.014301 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.417167 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.884038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.009771
Printed all double excitations greater than 0.199761
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348430 9.481266
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348141 9.473401
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348148 9.473595
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.952620158841711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0546 %
Double Excitation Contribution : 99.9454 %
||T1||/||T2|| : 0.0234
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 | | 0.007294 |
| 3 2 | 1 1 | 7 | | 0.007294 |
| 6 7 | 1 1 | 31 | | -0.013408 |
| 7 6 | 1 1 | 24 | | -0.013408 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.884750 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.433133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.004671
Printed all double excitations greater than 0.199945
*******************************************************************************
--------------------------
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= 1.054648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3081527440 8.3852627129
2 0.6809868506 18.5305948330
3 1.0521712217 28.6310353676
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.992615628169148
@@ 4 2 -198.619781521609752
@@ 4 3 -198.248597150515792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1851 %
Double Excitation Contribution (+/-): 0.0916 % / 99.7233 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.011041 |
| 3 2 | 1 1 | 7 | | 0.011041 |
| 6 7 | 1 1 | 31 | | 0.025351 |
| 7 6 | 1 1 | 24 | | -0.025351 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.925853 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.333784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.008605
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5581 %
Double Excitation Contribution (+/-): 0.0976 % / 99.3443 %
||T1||/||T2|| : 0.0749
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 | | -0.047763 |
| 3 2 | 1 1 | 7 | | 0.047763 |
| 6 7 | 1 1 | 31 | | -0.016567 |
| 7 6 | 1 1 | 24 | | 0.016567 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.329120 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.920875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.014941
Printed all double excitations greater than 0.199441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0879 %
Double Excitation Contribution (+/-): 0.3366 % / 1.5755 %
||T1||/||T2|| : 7.1622
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 | | -0.576986 |
| 3 2 | 1 1 | 7 | | -0.576986 |
| 6 7 | 1 1 | 31 | | -0.395003 |
| 7 6 | 1 1 | 24 | | -0.395003 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.037117 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.037117 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.051622 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.051622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027656
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= 1.052171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308250 8.387917
2 0.681167 18.535491
3 1.052168 28.630941
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.248600600469473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1851 %
Double Excitation Contribution (+/-): 0.0916 % / 99.7232 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.011042 |
| 3 2 | 1 1 | 7 | | 0.011042 |
| 6 7 | 1 1 | 31 | | 0.025351 |
| 7 6 | 1 1 | 24 | | -0.025351 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.925801 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.333927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.008605
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5585 %
Double Excitation Contribution (+/-): 0.0977 % / 99.3438 %
||T1||/||T2|| : 0.0749
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 | | -0.047780 |
| 3 2 | 1 1 | 7 | | 0.047780 |
| 6 7 | 1 1 | 31 | | -0.016578 |
| 7 6 | 1 1 | 24 | | 0.016578 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.329254 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.920815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.014947
Printed all double excitations greater than 0.199441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0879 %
Double Excitation Contribution (+/-): 0.3366 % / 1.5755 %
||T1||/||T2|| : 7.1622
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 | | -0.576986 |
| 3 2 | 1 1 | 7 | | -0.576986 |
| 6 7 | 1 1 | 31 | | -0.395003 |
| 7 6 | 1 1 | 24 | | -0.395003 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.037117 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.037117 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.051622 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.051622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027656
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.681167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321364 8.744763
2 0.705075 19.186080
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.705075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320600 8.723968
2 0.703700 19.148663
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.703700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320644 8.725170
2 0.703780 19.150816
Converged root to diff. -0.000079 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.596988795187656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1962 %
Double Excitation Contribution (+/-): 0.0911 % / 99.7127 %
||T1||/||T2|| : 0.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.011584 |
| 3 2 | 1 1 | 7 | | 0.011584 |
| 6 7 | 1 1 | 31 | | 0.026172 |
| 7 6 | 1 1 | 24 | | -0.026172 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.919139 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.350836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.008859
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6742 %
Double Excitation Contribution (+/-): 0.0971 % / 99.2287 %
||T1||/||T2|| : 0.0824
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 | | -0.052236 |
| 3 2 | 1 1 | 7 | | 0.052236 |
| 6 7 | 1 1 | 31 | | -0.019954 |
| 7 6 | 1 1 | 24 | | 0.019954 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.344291 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.912849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.016422
Printed all double excitations greater than 0.199325
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331843 9.029897
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331543 9.021739
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331551 9.021957
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.969217525450887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2058 %
Double Excitation Contribution (+/-): 0.0907 % / 99.7035 %
||T1||/||T2|| : 0.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.012040 |
| 3 2 | 1 1 | 7 | | 0.012040 |
| 6 7 | 1 1 | 31 | | 0.026859 |
| 7 6 | 1 1 | 24 | | -0.026859 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.913843 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.363677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.009073
Printed all double excitations greater than 0.199794
*******************************************************************************
--------------------------
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= 0.984094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5407756236 14.7152532640
2 0.7087465585 19.2859749109
3 0.7708766989 20.9766220332
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.759992748631248
@@ 5 2 -198.592021813685136
@@ 5 3 -198.529891673255520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3027 %
Double Excitation Contribution : 6.6973 %
||T1||/||T2|| : 3.7325
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 | | 0.922597 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127359 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.107207 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.107207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.193187
Printed all double excitations greater than 0.051758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2110 %
Double Excitation Contribution : 99.7890 %
||T1||/||T2|| : 0.0460
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 | | -0.027733 |
| 3 7 | 1 1 | 63 | | 0.027733 |
| 6 2 | 1 1 | 29 | | -0.014788 |
| 7 3 | 1 1 | 36 | | 0.014788 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691252 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.009187
Printed all double excitations greater than 0.199789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9891 %
Double Excitation Contribution : 95.0109 %
||T1||/||T2|| : 0.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.180832 |
| 5 1 | 1 2 | 15 | | 0.124594 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.662160 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.662160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.044673
Printed all double excitations greater than 0.194947
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.770877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542921 14.773639
2 0.723904 19.698438
3 0.783945 21.332230
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.783945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542799 14.770320
2 0.723038 19.674856
3 0.783198 21.311894
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.783198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542806 14.770500
2 0.723088 19.676213
3 0.783241 21.313063
Converged root to diff. -0.000043 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.517527679698958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4533 %
Double Excitation Contribution : 6.5467 %
||T1||/||T2|| : 3.7782
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 | | 0.922477 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127885 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.103236 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.103236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193342
Printed all double excitations greater than 0.051173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2450 %
Double Excitation Contribution : 99.7550 %
||T1||/||T2|| : 0.0496
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 | | -0.030221 |
| 3 7 | 1 1 | 63 | | 0.030221 |
| 6 2 | 1 1 | 29 | | -0.015594 |
| 7 3 | 1 1 | 36 | | 0.015594 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.690346 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.690346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.009900
Printed all double excitations greater than 0.199755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9963 %
Double Excitation Contribution : 95.0037 %
||T1||/||T2|| : 0.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.185538 |
| 5 1 | 1 2 | 15 | | 0.116965 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.661419 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.661419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.044705
Printed all double excitations greater than 0.194940
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= 0.723088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543356 14.785461
2 0.727011 19.782984
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= 0.727011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543322 14.784556
2 0.726760 19.776139
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= 0.726760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543325 14.784614
2 0.726776 19.776579
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.573992445969822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4918 %
Double Excitation Contribution : 6.5082 %
||T1||/||T2|| : 3.7901
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 | | 0.922430 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.127996 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.102214 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.102214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.193382
Printed all double excitations greater than 0.051022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2545 %
Double Excitation Contribution : 99.7455 %
||T1||/||T2|| : 0.0505
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 | | -0.030874 |
| 3 7 | 1 1 | 63 | | 0.030874 |
| 6 2 | 1 1 | 29 | | -0.015817 |
| 7 3 | 1 1 | 36 | | 0.015817 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.690102 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.690102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.010089
Printed all double excitations greater than 0.199745
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544864 14.826516
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544853 14.826203
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.755915412486701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5935 %
Double Excitation Contribution : 6.4065 %
||T1||/||T2|| : 3.8222
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 | | 0.922287 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.128285 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.099484 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.099484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.193487
Printed all double excitations greater than 0.050622
*******************************************************************************
--------------------------
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= 0.527849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2472372500 6.7276677994
2 0.3907063865 10.6316615951
3 0.3932003029 10.6995245132
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.053531122236819
@@ 5 2 -198.910061985732312
@@ 5 3 -198.907568069306166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3957 %
Double Excitation Contribution (+/-): 0.1189 % / 0.4854 %
||T1||/||T2|| : 12.8249
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 | | 0.983686 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003926 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010258 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012211 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009420 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006125 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004068 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003712 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008937 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003364 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003166 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008233 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014268 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003907 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003557 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003557 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013594 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005731 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004945 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006301 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006301 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009223 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005377 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003399 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003399 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011502 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010537 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005605 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008937 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007236 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004471 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003251 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004728 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003406 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005419 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006698 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003255 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003752 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004728 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003406 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003995 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005419 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006698 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003255 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003752 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004062 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007079 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004062 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007079 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003383 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005592 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003945 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005015 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003543 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005592 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003945 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005015 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003543 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003519 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005186 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004653 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006273 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003895 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005227 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004480 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004427 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003246 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003275 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007329 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009537 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004653 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006273 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003895 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005227 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004480 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004427 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003246 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003275 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007329 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009537 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003326 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003326 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008527 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004841 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004328 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010084 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004939 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003679 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.011132 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004325 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005130 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005380 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003961 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003326 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003326 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008527 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004841 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004328 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010084 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004939 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003679 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.011132 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004325 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005130 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005380 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.003109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2723 %
Double Excitation Contribution (+/-): 0.0870 % / 99.6407 %
||T1||/||T2|| : 0.0523
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 | | -0.029489 |
| 3 7 | 1 1 | 63 | | 0.029489 |
| 6 2 | 1 1 | 29 | | 0.018105 |
| 7 3 | 1 1 | 36 | | -0.018105 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696294 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.010437
Printed all double excitations greater than 0.199727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6854 %
Double Excitation Contribution (+/-): 0.0849 % / 99.2298 %
||T1||/||T2|| : 0.0831
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 | | -0.029757 |
| 3 7 | 1 1 | 63 | | -0.029757 |
| 5 1 | 1 2 | 15 | | -0.061415 |
| 6 2 | 1 1 | 29 | | 0.018089 |
| 7 3 | 1 1 | 36 | | 0.018089 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694783 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.694783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.016557
Printed all double excitations greater than 0.199313
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= 0.393200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247436 6.733084
2 0.393627 10.711137
3 0.396105 10.778563
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= 0.396105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247433 6.732996
2 0.393566 10.709470
3 0.396044 10.776907
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.904724323642085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3977 %
Double Excitation Contribution (+/-): 0.1187 % / 0.4836 %
||T1||/||T2|| : 12.8468
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 | | 0.983691 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003925 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010239 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012188 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009414 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006122 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004065 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003711 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008932 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003360 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003168 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008215 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014255 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003899 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003558 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003558 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013557 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005718 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006288 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006288 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009216 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005371 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003394 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003394 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011485 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010532 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005602 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008932 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007223 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004465 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003248 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004715 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003402 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005407 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006684 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003250 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003747 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004715 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003402 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003990 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005407 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006684 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003250 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003747 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007075 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007075 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003389 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005594 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003940 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003547 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005594 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003940 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003547 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003521 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004645 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006270 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003893 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005230 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004483 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004425 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003245 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003274 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007320 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009526 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004645 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006270 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003893 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005230 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004483 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004425 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003245 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003274 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007320 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009526 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008511 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004835 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004325 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010063 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004928 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010920 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004282 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005117 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005376 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003959 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008511 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004835 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004325 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010063 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004928 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010920 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004282 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005117 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005376 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2767 %
Double Excitation Contribution (+/-): 0.0868 % / 99.6365 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.029778 |
| 3 7 | 1 1 | 63 | | 0.029778 |
| 6 2 | 1 1 | 29 | | 0.018220 |
| 7 3 | 1 1 | 36 | | -0.018220 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696264 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.010520
Printed all double excitations greater than 0.199723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6776 %
Double Excitation Contribution (+/-): 0.0847 % / 99.2377 %
||T1||/||T2|| : 0.0826
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 | | -0.030067 |
| 3 7 | 1 1 | 63 | | -0.030067 |
| 5 1 | 1 2 | 15 | | -0.060383 |
| 6 2 | 1 1 | 29 | | 0.018190 |
| 7 3 | 1 1 | 36 | | 0.018190 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694795 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.694795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.016463
Printed all double excitations greater than 0.199321
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= 0.393566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247436 6.733072
2 0.393619 10.710927
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.907149035259494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3977 %
Double Excitation Contribution (+/-): 0.1187 % / 0.4836 %
||T1||/||T2|| : 12.8468
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 | | 0.983691 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003925 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010239 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012188 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009414 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006122 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004065 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003711 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008932 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003360 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003168 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008215 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014255 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003899 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003558 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003558 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013557 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005718 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006288 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006288 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009216 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005371 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003394 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003394 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011485 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010532 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005602 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008932 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007223 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004465 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003248 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004715 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003402 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005407 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006684 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003250 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003747 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004715 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003402 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003990 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005407 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006684 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003250 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003747 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007075 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005585 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007075 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003389 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005594 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003940 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003547 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005594 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003940 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003547 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003521 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004645 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006270 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003893 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005230 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004483 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004425 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003245 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003274 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007320 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009526 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004645 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006270 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003893 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005230 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004483 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004425 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003245 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003274 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007320 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009526 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008511 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003185 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003185 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004835 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004325 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010063 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003187 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004928 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010920 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004282 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005117 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005376 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003959 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003185 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008511 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003185 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004835 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004325 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010063 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003187 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004928 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010920 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004282 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005117 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005376 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2767 %
Double Excitation Contribution (+/-): 0.0868 % / 99.6365 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.029778 |
| 3 7 | 1 1 | 63 | | 0.029778 |
| 6 2 | 1 1 | 29 | | 0.018220 |
| 7 3 | 1 1 | 36 | | -0.018220 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696264 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.696264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.010520
Printed all double excitations greater than 0.199723
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247637 6.738535
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247636 6.738529
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.053131967893563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3992 %
Double Excitation Contribution (+/-): 0.1185 % / 0.4823 %
||T1||/||T2|| : 12.8629
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 | | 0.983693 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003924 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010220 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012165 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009407 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006118 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004061 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003710 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008923 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003356 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003170 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008198 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014242 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003891 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003557 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003557 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013511 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005706 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004943 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006276 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006276 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009206 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005364 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003389 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003389 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011469 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010527 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005599 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008923 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007211 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004461 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003245 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004701 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003397 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005394 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006670 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003244 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003742 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004701 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003397 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003986 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005394 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006670 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003244 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003742 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004062 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007073 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005586 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004062 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007073 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.003390 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005593 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003935 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005014 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003550 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005593 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003935 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005014 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003550 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004027 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003524 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005187 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004636 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006267 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003891 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005233 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003643 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004488 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004423 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003243 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003273 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007308 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009516 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004636 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006267 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003891 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005233 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003643 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004488 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004423 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003243 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003273 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007308 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009516 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003324 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003324 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008487 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003184 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003184 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004829 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004322 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010034 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003186 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004918 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003677 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010853 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004255 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005104 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005370 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003955 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003324 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003324 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003184 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008487 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003184 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004829 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004322 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010034 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003186 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004918 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003677 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010853 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004255 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005104 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005370 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.003100
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.868454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2593852882 7.0582327345
2 0.6738368788 18.3360342038
3 0.8666661345 23.5831851664
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.041383084030173
@@ 6 2 -198.626931493390458
@@ 6 3 -198.434102237734550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6681 %
Double Excitation Contribution : 20.3319 %
||T1||/||T2|| : 1.9795
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 | | 0.885220 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.410670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.178514
Printed all double excitations greater than 0.090182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5802 %
Double Excitation Contribution : 84.4198 %
||T1||/||T2|| : 0.4296
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 | | -0.081700 |
| 5 2 | 1 1 | 15 | | 0.377706 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.078944
Printed all double excitations greater than 0.183760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8577 %
Double Excitation Contribution : 7.1423 %
||T1||/||T2|| : 3.6057
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 | | 0.953682 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154064 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068509 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060985 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056331 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053450
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259394 7.058459
2 0.673891 18.337499
3 0.866662 23.583071
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.434106449174209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6720 %
Double Excitation Contribution : 20.3280 %
||T1||/||T2|| : 1.9797
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 | | 0.885242 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.410622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.178518
Printed all double excitations greater than 0.090173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5785 %
Double Excitation Contribution : 84.4215 %
||T1||/||T2|| : 0.4296
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 | | -0.081700 |
| 5 2 | 1 1 | 15 | | 0.377684 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.078939
Printed all double excitations greater than 0.183762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8577 %
Double Excitation Contribution : 7.1423 %
||T1||/||T2|| : 3.6057
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 | | 0.953682 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154064 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068509 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060985 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056331 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053450
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= 0.673891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260289 7.082821
2 0.679355 18.486183
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= 0.679355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260264 7.082136
2 0.679208 18.482188
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= 0.679208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260264 7.082154
2 0.679212 18.482297
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.621556421525469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0795 %
Double Excitation Contribution : 19.9205 %
||T1||/||T2|| : 2.0050
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 | | 0.887534 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.405838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.178974
Printed all double excitations greater than 0.089265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4153 %
Double Excitation Contribution : 84.5847 %
||T1||/||T2|| : 0.4269
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 | | -0.082858 |
| 5 2 | 1 1 | 15 | | 0.375140 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.879982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.078525
Printed all double excitations greater than 0.183940
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262004 7.129495
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261998 7.129321
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.038770646801993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8351 %
Double Excitation Contribution : 19.1649 %
||T1||/||T2|| : 2.0537
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 | | 0.891766 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.396836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.179817
Printed all double excitations greater than 0.087556
*******************************************************************************
--------------------------
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= 0.844256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2413737758 6.5681145519
2 0.5921945464 16.1144333305
3 0.8428092420 22.9340061008
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.059394596371988
@@ 6 2 -198.708573825738938
@@ 6 3 -198.457959130148623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9745 %
Double Excitation Contribution (+/-): 0.1562 % / 3.8693 %
||T1||/||T2|| : 4.8828
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 | | 0.969698 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.174550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4105 %
Double Excitation Contribution (+/-): 1.9946 % / 68.5949 %
||T1||/||T2|| : 0.6455
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 | | -0.145772 |
| 5 2 | 1 1 | 15 | | 0.505068 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.795623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.108463
Printed all double excitations greater than 0.168035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7156 %
Double Excitation Contribution (+/-): 0.6050 % / 1.6794 %
||T1||/||T2|| : 6.5403
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 | | 0.966805 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.074693 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030228
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= 0.842809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241376 6.568165
2 0.592240 16.115668
3 0.842803 22.933837
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.457965354114208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9752 %
Double Excitation Contribution (+/-): 0.1562 % / 3.8686 %
||T1||/||T2|| : 4.8832
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 | | 0.969701 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.174530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4097 %
Double Excitation Contribution (+/-): 1.9946 % / 68.5958 %
||T1||/||T2|| : 0.6455
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 | | -0.145773 |
| 5 2 | 1 1 | 15 | | 0.505060 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.795628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.108461
Printed all double excitations greater than 0.168036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7156 %
Double Excitation Contribution (+/-): 0.6050 % / 1.6794 %
||T1||/||T2|| : 6.5403
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 | | 0.966805 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.074693 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030228
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= 0.592240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242157 6.589437
2 0.599842 16.322541
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= 0.599842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242141 6.588993
2 0.599626 16.316652
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= 0.599626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242141 6.589001
2 0.599632 16.316814
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.701136463090506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1020 %
Double Excitation Contribution (+/-): 0.1561 % / 3.7419 %
||T1||/||T2|| : 4.9653
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 | | 0.970385 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.171069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1369 %
Double Excitation Contribution (+/-): 2.0021 % / 68.8610 %
||T1||/||T2|| : 0.6412
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 | | -0.148928 |
| 5 2 | 1 1 | 15 | | 0.501084 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.796690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.107957
Printed all double excitations greater than 0.168360
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243144 6.616273
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243144 6.616283
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.057624440908285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2524 %
Double Excitation Contribution (+/-): 0.1563 % / 3.5913 %
||T1||/||T2|| : 5.0679
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 | | 0.971193 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.166866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038717
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.868454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2593852882 7.0582327345
2 0.6738368788 18.3360342038
3 0.8666661345 23.5831851664
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.041383084030201
@@ 7 2 -198.626931493390458
@@ 7 3 -198.434102237734550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6681 %
Double Excitation Contribution : 20.3319 %
||T1||/||T2|| : 1.9795
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 | | 0.885220 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.410670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.178514
Printed all double excitations greater than 0.090182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5802 %
Double Excitation Contribution : 84.4198 %
||T1||/||T2|| : 0.4296
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 | | -0.081700 |
| 5 3 | 1 1 | 18 | | 0.377706 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.078944
Printed all double excitations greater than 0.183760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8577 %
Double Excitation Contribution : 7.1423 %
||T1||/||T2|| : 3.6057
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 | | 0.953682 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154064 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068509 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060985 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056331 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053450
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259394 7.058459
2 0.673891 18.337499
3 0.866662 23.583071
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.434106449174209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6720 %
Double Excitation Contribution : 20.3280 %
||T1||/||T2|| : 1.9797
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 | | 0.885242 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.410622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.178518
Printed all double excitations greater than 0.090173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5785 %
Double Excitation Contribution : 84.4215 %
||T1||/||T2|| : 0.4296
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 | | -0.081700 |
| 5 3 | 1 1 | 18 | | 0.377684 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.078939
Printed all double excitations greater than 0.183762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8577 %
Double Excitation Contribution : 7.1423 %
||T1||/||T2|| : 3.6057
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 | | 0.953682 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154064 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068509 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060985 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056331 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053450
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= 0.673891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260289 7.082821
2 0.679355 18.486183
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= 0.679355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260264 7.082136
2 0.679208 18.482188
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= 0.679208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260264 7.082154
2 0.679212 18.482297
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.621556421525469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0795 %
Double Excitation Contribution : 19.9205 %
||T1||/||T2|| : 2.0050
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 | | 0.887534 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.405838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.178974
Printed all double excitations greater than 0.089265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4153 %
Double Excitation Contribution : 84.5847 %
||T1||/||T2|| : 0.4269
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 | | -0.082858 |
| 5 3 | 1 1 | 18 | | 0.375140 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.879982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.078525
Printed all double excitations greater than 0.183940
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262004 7.129495
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261998 7.129321
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.038770646801993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8351 %
Double Excitation Contribution : 19.1649 %
||T1||/||T2|| : 2.0537
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 | | 0.891766 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.396836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.179817
Printed all double excitations greater than 0.087556
*******************************************************************************
--------------------------
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= 0.844256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2413737758 6.5681145519
2 0.5921945464 16.1144333305
3 0.8428092420 22.9340061008
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.059394596372016
@@ 7 2 -198.708573825738938
@@ 7 3 -198.457959130148623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9745 %
Double Excitation Contribution (+/-): 0.1562 % / 3.8693 %
||T1||/||T2|| : 4.8828
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 | | 0.969698 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.174550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4105 %
Double Excitation Contribution (+/-): 1.9946 % / 68.5949 %
||T1||/||T2|| : 0.6455
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 | | -0.145772 |
| 5 3 | 1 1 | 18 | | 0.505068 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.795623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.108463
Printed all double excitations greater than 0.168035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7156 %
Double Excitation Contribution (+/-): 0.6050 % / 1.6794 %
||T1||/||T2|| : 6.5403
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 | | 0.966805 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.074693 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030228
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= 0.842809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241376 6.568165
2 0.592240 16.115668
3 0.842803 22.933837
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.457965354114208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9752 %
Double Excitation Contribution (+/-): 0.1562 % / 3.8686 %
||T1||/||T2|| : 4.8832
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 | | 0.969701 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.174530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4097 %
Double Excitation Contribution (+/-): 1.9946 % / 68.5958 %
||T1||/||T2|| : 0.6455
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 | | -0.145773 |
| 5 3 | 1 1 | 18 | | 0.505060 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.795628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.108461
Printed all double excitations greater than 0.168036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7156 %
Double Excitation Contribution (+/-): 0.6050 % / 1.6794 %
||T1||/||T2|| : 6.5403
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 | | 0.966805 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.074693 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030228
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= 0.592240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242157 6.589437
2 0.599842 16.322541
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= 0.599842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242141 6.588993
2 0.599626 16.316652
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= 0.599626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242141 6.589001
2 0.599632 16.316814
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.701136463090506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1020 %
Double Excitation Contribution (+/-): 0.1561 % / 3.7419 %
||T1||/||T2|| : 4.9653
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 | | 0.970385 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.171069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1369 %
Double Excitation Contribution (+/-): 2.0021 % / 68.8610 %
||T1||/||T2|| : 0.6412
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 | | -0.148928 |
| 5 3 | 1 1 | 18 | | 0.501084 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.796690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.107957
Printed all double excitations greater than 0.168360
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243144 6.616273
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243144 6.616283
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.057624440908285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2524 %
Double Excitation Contribution (+/-): 0.1563 % / 3.5913 %
||T1||/||T2|| : 5.0679
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 | | 0.971193 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.166866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038717
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.987487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3764401982 10.2434588646
2 0.7084863198 19.2788934556
3 0.9858896460 26.8274219469
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.924328174015159
@@ 8 2 -198.592282052387020
@@ 8 3 -198.314878726154262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0626 %
Double Excitation Contribution : 99.9374 %
||T1||/||T2|| : 0.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.013943 |
| 3 6 | 1 1 | 24 | | -0.013943 |
| 6 3 | 1 1 | 14 | | -0.008928 |
| 7 2 | 1 1 | 7 | | 0.008928 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697394 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.005005
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2104 %
Double Excitation Contribution : 99.7896 %
||T1||/||T2|| : 0.0459
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 | | 0.027691 |
| 3 6 | 1 1 | 24 | | 0.027691 |
| 6 3 | 1 1 | 14 | | 0.014774 |
| 7 2 | 1 1 | 7 | | 0.014774 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.691269 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.691269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.009174
Printed all double excitations greater than 0.199789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8528 %
Double Excitation Contribution : 6.1472 %
||T1||/||T2|| : 3.9074
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 | | -0.678643 |
| 3 6 | 1 1 | 24 | | 0.678493 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.110981 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.111008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
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= 0.985890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376483 10.244625
2 0.708609 19.282237
3 0.985887 26.827339
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.314881785852720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0626 %
Double Excitation Contribution : 99.9374 %
||T1||/||T2|| : 0.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.013945 |
| 3 6 | 1 1 | 24 | | -0.013945 |
| 6 3 | 1 1 | 14 | | -0.008928 |
| 7 2 | 1 1 | 7 | | 0.008928 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697394 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.005006
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2104 %
Double Excitation Contribution : 99.7896 %
||T1||/||T2|| : 0.0459
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 | | 0.027691 |
| 3 6 | 1 1 | 24 | | 0.027691 |
| 6 3 | 1 1 | 14 | | 0.014774 |
| 7 2 | 1 1 | 7 | | 0.014774 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.691269 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.691269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.009174
Printed all double excitations greater than 0.199789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8528 %
Double Excitation Contribution : 6.1472 %
||T1||/||T2|| : 3.9074
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 | | -0.678643 |
| 3 6 | 1 1 | 24 | | 0.678493 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.110981 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.111008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049587
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= 0.708609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383510 10.435847
2 0.727934 19.808085
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= 0.727934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383046 10.423202
2 0.726701 19.774535
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= 0.726701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383075 10.424012
2 0.726780 19.776693
Converged root to diff. -0.000079 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.573988251020154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0652 %
Double Excitation Contribution : 99.9348 %
||T1||/||T2|| : 0.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.014306 |
| 3 6 | 1 1 | 24 | | -0.014306 |
| 6 3 | 1 1 | 14 | | -0.009057 |
| 7 2 | 1 1 | 7 | | 0.009057 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697336 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.005106
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2547 %
Double Excitation Contribution : 99.7453 %
||T1||/||T2|| : 0.0505
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 | | 0.030900 |
| 3 6 | 1 1 | 24 | | 0.030900 |
| 6 3 | 1 1 | 14 | | 0.015809 |
| 7 2 | 1 1 | 7 | | 0.015809 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.690110 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.690110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.010094
Printed all double excitations greater than 0.199745
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390851 10.635583
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390685 10.631088
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390689 10.631184
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.910079550667575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0680 %
Double Excitation Contribution : 99.9320 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.014695 |
| 3 6 | 1 1 | 24 | | -0.014695 |
| 6 3 | 1 1 | 14 | | -0.009205 |
| 7 2 | 1 1 | 7 | | 0.009205 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.697280 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.697280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.005216
Printed all double excitations greater than 0.199932
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.961753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3802172622 10.3462380039
2 0.6193672633 16.8538405677
3 0.9605682584 26.1383919388
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.920551110028526
@@ 8 2 -198.681401108924888
@@ 8 3 -198.340200113805253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2562 %
Double Excitation Contribution (+/-): 0.0879 % / 99.6560 %
||T1||/||T2|| : 0.0507
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 | | -0.028358 |
| 3 6 | 1 1 | 24 | | -0.028358 |
| 6 3 | 1 1 | 14 | | 0.017703 |
| 7 2 | 1 1 | 7 | | 0.017703 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696418 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.010122
Printed all double excitations greater than 0.199744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5098 %
Double Excitation Contribution (+/-): 0.1041 % / 99.3861 %
||T1||/||T2|| : 0.0716
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 | | 0.041221 |
| 3 6 | 1 1 | 24 | | -0.041221 |
| 6 3 | 1 1 | 14 | | 0.024747 |
| 7 2 | 1 1 | 7 | | -0.024747 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690425 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.014280
Printed all double excitations greater than 0.199490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9749 %
Double Excitation Contribution (+/-): 0.5208 % / 1.5043 %
||T1||/||T2|| : 6.9556
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 | | 0.686868 |
| 3 6 | 1 1 | 24 | | 0.686865 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.054535 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.054536 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.039443 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.039443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028461
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= 0.960568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380248 10.347085
2 0.619460 16.856375
3 0.960564 26.138281
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.340204199068381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2562 %
Double Excitation Contribution (+/-): 0.0879 % / 99.6559 %
||T1||/||T2|| : 0.0507
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 | | -0.028362 |
| 3 6 | 1 1 | 24 | | -0.028362 |
| 6 3 | 1 1 | 14 | | 0.017702 |
| 7 2 | 1 1 | 7 | | 0.017702 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696418 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.010123
Printed all double excitations greater than 0.199744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5098 %
Double Excitation Contribution (+/-): 0.1041 % / 99.3861 %
||T1||/||T2|| : 0.0716
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 | | 0.041221 |
| 3 6 | 1 1 | 24 | | -0.041221 |
| 6 3 | 1 1 | 14 | | 0.024747 |
| 7 2 | 1 1 | 7 | | -0.024747 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690425 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.014280
Printed all double excitations greater than 0.199490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9749 %
Double Excitation Contribution (+/-): 0.5208 % / 1.5043 %
||T1||/||T2|| : 6.9556
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 | | 0.686868 |
| 3 6 | 1 1 | 24 | | 0.686865 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.054535 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.054536 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.039443 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.039443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028461
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= 0.619460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388636 10.575315
2 0.643418 17.508291
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= 0.643418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388082 10.560256
2 0.641908 17.467215
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= 0.641908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388117 10.561204
2 0.642004 17.469809
Converged root to diff. -0.000095 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.658764701928277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2685 %
Double Excitation Contribution (+/-): 0.0872 % / 99.6443 %
||T1||/||T2|| : 0.0519
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 | | -0.029229 |
| 3 6 | 1 1 | 24 | | -0.029229 |
| 6 3 | 1 1 | 14 | | 0.018006 |
| 7 2 | 1 1 | 7 | | 0.018006 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696321 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.010364
Printed all double excitations greater than 0.199731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6232 %
Double Excitation Contribution (+/-): 0.1039 % / 99.2729 %
||T1||/||T2|| : 0.0792
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 | | 0.046438 |
| 3 6 | 1 1 | 24 | | -0.046438 |
| 6 3 | 1 1 | 14 | | 0.026720 |
| 7 2 | 1 1 | 7 | | -0.026720 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.688811 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.688811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.015788
Printed all double excitations greater than 0.199376
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393735 10.714063
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393616 10.710844
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393619 10.710912
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.907149591426531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2768 %
Double Excitation Contribution (+/-): 0.0868 % / 99.6365 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.029781 |
| 3 6 | 1 1 | 24 | | -0.029781 |
| 6 3 | 1 1 | 14 | | 0.018227 |
| 7 2 | 1 1 | 7 | | 0.018227 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.696263 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.696263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.010522
Printed all double excitations greater than 0.199723
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7504609093
Total MP2 energy: -199.2781556115
Total CC2 energy: -199.2862339003
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9782247 | 26.61885 | 214695.510 | 91.05 |
| ^1Ag | 2 | 1.0840339 | 29.49806 | 237917.930 | 95.91 |
| ^1Ag | 3 | 1.1092038 | 30.18297 | 243442.089 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8912167 | 24.25124 | 195599.465 | 98.69 |
| ^3Ag | 2 | 1.0047579 | 27.34085 | 220518.874 | 99.18 |
| ^3Ag | 3 | 1.0583894 | 28.80024 | 232289.622 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1696044 | 4.61517 | 37223.860 | 95.49 |
| ^1B3u | 2 | 0.9332909 | 25.39614 | 204833.674 | 93.79 |
| ^1B3u | 3 | 0.9792771 | 26.64749 | 214926.488 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1230900 | 3.34945 | 27015.124 | 98.76 |
| ^3B3u | 2 | 0.9085154 | 24.72196 | 199396.087 | 98.44 |
| ^3B3u | 3 | 0.9576079 | 26.05784 | 210170.631 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1696044 | 4.61517 | 37223.860 | 95.49 |
| ^1B2u | 2 | 0.9332909 | 25.39614 | 204833.674 | 93.79 |
| ^1B2u | 3 | 0.9792771 | 26.64749 | 214926.488 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1230900 | 3.34945 | 27015.124 | 98.76 |
| ^3B2u | 2 | 0.9085154 | 24.72196 | 199396.087 | 98.44 |
| ^3B2u | 3 | 0.9576079 | 26.05784 | 210170.631 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0919135 | 29.71248 | 239647.317 | 95.43 |
| ^1B1g | 2 | 1.0947883 | 29.79071 | 240278.266 | 94.30 |
| ^1B1g | 3 | 1.1204436 | 30.48882 | 245908.945 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0583848 | 28.80011 | 232288.605 | 98.86 |
| ^3B1g | 2 | 1.0920624 | 29.71653 | 239679.992 | 98.10 |
| ^3B1g | 3 | 1.1139173 | 30.31123 | 244476.595 | 96.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5614059 | 15.27663 | 123214.348 | 96.87 |
| ^1B1u | 2 | 0.9758828 | 26.55512 | 214181.518 | 94.87 |
| ^1B1u | 3 | 1.0402857 | 28.30761 | 228316.308 | 93.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2567204 | 6.98572 | 56343.609 | 99.53 |
| ^3B1u | 2 | 0.9153166 | 24.90703 | 200888.765 | 98.57 |
| ^3B1u | 3 | 0.9521548 | 25.90945 | 208973.823 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2929723 | 7.97218 | 64299.992 | 94.05 |
| ^1B2g | 2 | 0.8533620 | 23.22116 | 187291.313 | 94.47 |
| ^1B2g | 3 | 1.0509216 | 28.59703 | 230650.630 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2574956 | 7.00681 | 56513.741 | 98.55 |
| ^3B2g | 2 | 0.8327445 | 22.66013 | 182766.301 | 98.02 |
| ^3B2g | 3 | 1.0361316 | 28.19457 | 227404.595 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2929723 | 7.97218 | 64299.992 | 94.05 |
| ^1B3g | 2 | 0.8533620 | 23.22116 | 187291.313 | 94.47 |
| ^1B3g | 3 | 1.0509216 | 28.59703 | 230650.630 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2574956 | 7.00681 | 56513.741 | 98.55 |
| ^3B3g | 2 | 0.8327445 | 22.66013 | 182766.301 | 98.02 |
| ^3B3g | 3 | 1.0361316 | 28.19457 | 227404.595 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9747557 | 26.52445 | 213934.145 | 95.07 |
| ^1Au | 2 | 0.9758836 | 26.55514 | 214181.692 | 94.87 |
| ^1Au | 3 | 1.2370965 | 33.66311 | 271511.300 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9521551 | 25.90946 | 208973.881 | 98.20 |
| ^3Au | 2 | 0.9752519 | 26.53795 | 214043.053 | 97.93 |
| ^3Au | 3 | 1.2219312 | 33.25044 | 268182.905 | 96.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3080091718
2 ^1Ag -198.2022000363
3 ^1Ag -198.1770301162
1 ^3Ag -198.3950171552
2 ^3Ag -198.2814759700
3 ^3Ag -198.2278444972
1 ^1B3u -199.1166295117
2 ^1B3u -198.3529430015
3 ^1B3u -198.3069567575
1 ^3B3u -199.1631439386
2 ^3B3u -198.3777184718
3 ^3B3u -198.3286260342
1 ^1B2u -199.1166295117
2 ^1B2u -198.3529430015
3 ^1B2u -198.3069567575
1 ^3B2u -199.1631439386
2 ^3B2u -198.3777184718
3 ^3B2u -198.3286260342
1 ^1B1g -198.1943203735
2 ^1B1g -198.1914455557
3 ^1B1g -198.1657902966
1 ^3B1g -198.2278491317
2 ^3B1g -198.1941714937
3 ^3B1g -198.1723165623
1 ^1B1u -198.7248280169
2 ^1B1u -198.3103510893
3 ^1B1u -198.2459482474
1 ^3B1u -199.0295135248
2 ^3B1u -198.3709173281
3 ^3B1u -198.3340790930
1 ^1B2g -198.9932615773
2 ^1B2g -198.4328718811
3 ^1B2g -198.2353122938
1 ^3B2g -199.0287383467
2 ^3B2g -198.4534893537
3 ^3B2g -198.2501023158
1 ^1B3g -198.9932615773
2 ^1B3g -198.4328718811
3 ^1B3g -198.2353122938
1 ^3B3g -199.0287383467
2 ^3B3g -198.4534893537
3 ^3B3g -198.2501023158
1 ^1Au -198.3114782066
2 ^1Au -198.3103502984
3 ^1Au -198.0491373790
1 ^3Au -198.3340788328
2 ^3Au -198.3109819851
3 ^3Au -198.0643026644
Total SCF energy: -198.7504609093
Total RSTAR energy: -199.2862339003
Total CCSD energy: -199.2817237485
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4952032 | 13.47516 | 108684.536 | 0.45 |
| ^1Ag | 2 | 0.8743479 | 23.79222 | 191897.190 | 57.40 |
| ^1Ag | 3 | 1.0427924 | 28.37583 | 228866.486 | 70.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8792376 | 23.92527 | 192970.349 | 98.10 |
| ^3Ag | 2 | 0.9980373 | 27.15798 | 219043.861 | 98.96 |
| ^3Ag | 3 | 1.0546505 | 28.69850 | 231469.022 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1648594 | 4.48605 | 36182.463 | 93.18 |
| ^1B3u | 2 | 0.9170807 | 24.95504 | 201275.947 | 13.58 |
| ^1B3u | 3 | 0.9464793 | 25.75501 | 207728.194 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1196684 | 3.25634 | 26264.167 | 98.47 |
| ^3B3u | 2 | 0.8625899 | 23.47226 | 189316.589 | 16.53 |
| ^3B3u | 3 | 0.9099251 | 24.76032 | 199705.469 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1648594 | 4.48605 | 36182.463 | 93.18 |
| ^1B2u | 2 | 0.9170807 | 24.95504 | 201275.947 | 13.58 |
| ^1B2u | 3 | 0.9464793 | 25.75501 | 207728.194 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1196684 | 3.25634 | 26264.167 | 98.47 |
| ^3B2u | 2 | 0.8625899 | 23.47226 | 189316.589 | 16.53 |
| ^3B2u | 3 | 0.9099251 | 24.76032 | 199705.469 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4887217 | 13.29880 | 107262.023 | 0.09 |
| ^1B1g | 2 | 1.0090764 | 27.45837 | 221466.670 | 4.09 |
| ^1B1g | 3 | 1.0920858 | 29.71717 | 239685.128 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4771356 | 12.98352 | 104719.158 | 0.34 |
| ^3B1g | 2 | 0.9323054 | 25.36932 | 204617.388 | 5.42 |
| ^3B1g | 3 | 1.0546482 | 28.69844 | 231468.533 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5582079 | 15.18961 | 122512.480 | 95.03 |
| ^1B1u | 2 | 0.9647125 | 26.25116 | 211729.928 | 27.12 |
| ^1B1u | 3 | 0.9840935 | 26.77855 | 215983.558 | 19.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2425627 | 6.60047 | 53236.362 | 99.46 |
| ^3B1u | 2 | 0.5257890 | 14.30745 | 115397.348 | 0.48 |
| ^3B1u | 3 | 0.5278487 | 14.36350 | 115849.409 | 0.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2747985 | 7.47765 | 60311.306 | 87.74 |
| ^1B2g | 2 | 0.8126966 | 22.11460 | 178366.282 | 11.44 |
| ^1B2g | 3 | 0.8684542 | 23.63184 | 190603.656 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2493752 | 6.78585 | 54731.540 | 97.68 |
| ^3B2g | 2 | 0.7392672 | 20.11649 | 162250.405 | 23.23 |
| ^3B2g | 3 | 0.8442563 | 22.97338 | 185292.836 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2747985 | 7.47765 | 60311.306 | 87.74 |
| ^1B3g | 2 | 0.8126966 | 22.11460 | 178366.282 | 11.44 |
| ^1B3g | 3 | 0.8684542 | 23.63184 | 190603.656 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2493752 | 6.78585 | 54731.540 | 97.68 |
| ^3B3g | 2 | 0.7392672 | 20.11649 | 162250.405 | 23.23 |
| ^3B3g | 3 | 0.8442563 | 22.97338 | 185292.836 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5230851 | 14.23387 | 114803.908 | 0.12 |
| ^1Au | 2 | 0.9647128 | 26.25117 | 211729.979 | 27.12 |
| ^1Au | 3 | 0.9874872 | 26.87089 | 216728.388 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5257886 | 14.30743 | 115397.247 | 0.48 |
| ^3Au | 2 | 0.8831958 | 24.03298 | 193839.066 | 8.54 |
| ^3Au | 3 | 0.9617531 | 26.17063 | 211080.404 | 98.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7865205599
2 ^1Ag -198.4073758106
3 ^1Ag -198.2389312998
1 ^3Ag -198.4024861352
2 ^3Ag -198.2836864723
3 ^3Ag -198.2270732756
1 ^1B3u -199.1168643138
2 ^1B3u -198.3646430481
3 ^1B3u -198.3352444481
1 ^3B3u -199.1620553967
2 ^3B3u -198.4191338902
3 ^3B3u -198.3717986697
1 ^1B2u -199.1168643138
2 ^1B2u -198.3646430481
3 ^1B2u -198.3352444481
1 ^3B2u -199.1620553967
2 ^3B2u -198.4191338902
3 ^3B2u -198.3717986697
1 ^1B1g -198.7930020080
2 ^1B1g -198.2726473451
3 ^1B1g -198.1896379399
1 ^3B1g -198.8045881543
2 ^3B1g -198.3494183231
3 ^3B1g -198.2270755032
1 ^1B1u -198.7235158101
2 ^1B1u -198.3170112047
3 ^1B1u -198.2976302410
1 ^3B1u -199.0391610319
2 ^3B1u -198.7559347374
3 ^3B1u -198.7538749993
1 ^1B2g -199.0069252149
2 ^1B2g -198.4690271617
3 ^1B2g -198.4132695841
1 ^3B2g -199.0323485018
2 ^3B2g -198.5424565009
3 ^3B2g -198.4374674583
1 ^1B3g -199.0069252149
2 ^1B3g -198.4690271617
3 ^1B3g -198.4132695841
1 ^3B3g -199.0323485018
2 ^3B3g -198.5424565009
3 ^3B3g -198.4374674583
1 ^1Au -198.7586386506
2 ^1Au -198.3170109709
3 ^1Au -198.2942365437
1 ^3Au -198.7559351982
2 ^3Au -198.3985279710
3 ^3Au -198.3199706552
Total SCF energy: -198.7504609093
Total RSTAR energy: -199.2817237485
Total CC3 energy: -199.3007683722
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3481489 | 9.47361 | 76409.845 | 0.11 |
| ^1Ag | 2 | 0.3591021 | 9.77166 | 78813.791 | 0.28 |
| ^1Ag | 3 | 0.7617439 | 20.72810 | 167183.451 | 26.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8756401 | 23.82738 | 192180.776 | 97.50 |
| ^3Ag | 2 | 0.9966880 | 27.12126 | 218747.735 | 98.50 |
| ^3Ag | 3 | 1.0521678 | 28.63094 | 230924.137 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1618678 | 4.40465 | 35525.867 | 90.90 |
| ^1B3u | 2 | 0.7755245 | 21.10309 | 170207.948 | 6.12 |
| ^1B3u | 3 | 0.9411400 | 25.60972 | 206556.353 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1194114 | 3.24935 | 26207.773 | 98.04 |
| ^3B3u | 2 | 0.7190035 | 19.56508 | 157803.021 | 12.69 |
| ^3B3u | 3 | 0.9062645 | 24.66071 | 198902.057 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1618678 | 4.40465 | 35525.867 | 90.90 |
| ^1B2u | 2 | 0.7755245 | 21.10309 | 170207.948 | 6.12 |
| ^1B2u | 3 | 0.9411400 | 25.60972 | 206556.353 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1194114 | 3.24935 | 26207.773 | 98.04 |
| ^3B2u | 2 | 0.7190035 | 19.56508 | 157803.021 | 12.69 |
| ^3B2u | 3 | 0.9062645 | 24.66071 | 198902.057 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3481482 | 9.47359 | 76409.700 | 0.05 |
| ^1B1g | 2 | 0.7756723 | 21.10712 | 170240.382 | 0.24 |
| ^1B1g | 3 | 1.0841719 | 29.50182 | 237948.217 | 15.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3315508 | 9.02196 | 72766.999 | 0.21 |
| ^3B1g | 2 | 0.7037796 | 19.15082 | 154461.762 | 0.67 |
| ^3B1g | 3 | 1.0521678 | 28.63094 | 230924.132 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5448530 | 14.82620 | 119581.401 | 93.59 |
| ^1B1u | 2 | 0.7267759 | 19.77658 | 159508.877 | 0.25 |
| ^1B1u | 3 | 0.7832407 | 21.31306 | 171901.461 | 5.00 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2476364 | 6.73853 | 54349.908 | 99.40 |
| ^3B1u | 2 | 0.3936193 | 10.71093 | 86389.458 | 0.28 |
| ^3B1u | 3 | 0.3960440 | 10.77691 | 86921.621 | 0.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2619977 | 7.12932 | 57501.854 | 80.84 |
| ^1B2g | 2 | 0.6792120 | 18.48230 | 149069.791 | 15.42 |
| ^1B2g | 3 | 0.8666619 | 23.58307 | 190210.304 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2431439 | 6.61628 | 53363.924 | 96.25 |
| ^3B2g | 2 | 0.5996319 | 16.31681 | 131603.991 | 29.14 |
| ^3B2g | 3 | 0.8428030 | 22.93384 | 184973.880 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2619977 | 7.12932 | 57501.854 | 80.84 |
| ^1B3g | 2 | 0.6792120 | 18.48230 | 149069.791 | 15.42 |
| ^1B3g | 3 | 0.8666619 | 23.58307 | 190210.304 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2431439 | 6.61628 | 53363.924 | 96.25 |
| ^3B3g | 2 | 0.5996319 | 16.31681 | 131603.991 | 29.14 |
| ^3B3g | 3 | 0.8428030 | 22.93384 | 184973.880 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3906888 | 10.63118 | 85746.284 | 0.07 |
| ^1Au | 2 | 0.7267801 | 19.77669 | 159509.798 | 0.25 |
| ^1Au | 3 | 0.9858866 | 26.82734 | 216377.093 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3936188 | 10.71091 | 86389.336 | 0.28 |
| ^3Au | 2 | 0.6420037 | 17.46981 | 140903.518 | 0.62 |
| ^3Au | 3 | 0.9605642 | 26.13828 | 210819.466 | 97.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9526194973
2 ^1Ag -198.9416663156
3 ^1Ag -198.5390245132
1 ^3Ag -198.4251283199
2 ^3Ag -198.3040803443
3 ^3Ag -198.2486005763
1 ^1B3u -199.1389006091
2 ^1B3u -198.5252438915
3 ^1B3u -198.3596283684
1 ^3B3u -199.1813569721
2 ^3B3u -198.5817648982
3 ^3B3u -198.3945039115
1 ^1B2u -199.1389006091
2 ^1B2u -198.5252438915
3 ^1B2u -198.3596283684
1 ^3B2u -199.1813569721
2 ^3B2u -198.5817648982
3 ^3B2u -198.3945039115
1 ^1B1g -198.9526201588
2 ^1B1g -198.5250961110
3 ^1B1g -198.2165965118
1 ^3B1g -198.9692175255
2 ^3B1g -198.5969887952
3 ^3B1g -198.2486006005
1 ^1B1u -198.7559154125
2 ^1B1u -198.5739924460
3 ^1B1u -198.5175276797
1 ^3B1u -199.0531319679
2 ^3B1u -198.9071490353
3 ^3B1u -198.9047243236
1 ^1B2g -199.0387706468
2 ^1B2g -198.6215564215
3 ^1B2g -198.4341064492
1 ^3B2g -199.0576244409
2 ^3B2g -198.7011364631
3 ^3B2g -198.4579653541
1 ^1B3g -199.0387706468
2 ^1B3g -198.6215564215
3 ^1B3g -198.4341064492
1 ^3B3g -199.0576244409
2 ^3B3g -198.7011364631
3 ^3B3g -198.4579653541
1 ^1Au -198.9100795507
2 ^1Au -198.5739882510
3 ^1Au -198.3148817859
1 ^3Au -198.9071495914
2 ^3Au -198.6587647019
3 ^3Au -198.3402041991
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9632.376 2384.969
Date and time (Linux) : Wed Oct 9 12:38:46 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 40 minutes 33 seconds
Total wall time used in DALTON: 39 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 12:38:46 2019
Host name : nazare020.cluster
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