loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
master
BSE-PES/Data/diatomics/F2/TZ/f2_f2-33.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

16066 lines
649 KiB
Plaintext
Raw Permalink Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 11:09:02 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.65000000 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 1.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
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: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 28.967916 0.000000 1.000000 0.000000
IC 28.967916 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 17446.16 MHz ( 0.581941 cm-1)
@ Nuclear repulsion energy : 24.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.35 seconds
Total CPU time used in HERMIT: 0.37 seconds
Total wall time used in HERMIT: 0.11 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
-26.383973 -1.666115 -0.796557
Huckel EHT eigenvalues for symmetry : 2
-0.768033
Huckel EHT eigenvalues for symmetry : 3
-0.768033
Huckel EHT eigenvalues for symmetry : 5
-26.382709 -1.513979 -0.627066
Huckel EHT eigenvalues for symmetry : 6
-0.691967
Huckel EHT eigenvalues for symmetry : 7
-0.691967
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:09:02 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.615629501 1.30D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002390
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.671355745 2.51D-01 -5.57D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002584
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.673836897 4.87D-02 -2.48D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002791
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.674044594 1.36D-02 -2.08D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002576
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.674056197 2.84D-03 -1.16D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002640
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.674056536 5.91D-04 -3.38D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002608
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.674056552 6.85D-05 -1.67D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002614
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.674056553 5.77D-06 -2.94D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002614
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.674056553 6.38D-07 -2.96D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.674056552767 6.38D-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 -26.44884041 -1.66340182 -0.64448815 0.67300777 1.00064261
1.91216993 2.17371757 3.19164333 3.79012261 7.16981136
7.28311269 8.62036273 8.73472974 9.02719553 13.05951385
22.10971569
2 B3u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570
7.33090387 8.60345623 8.82859463
3 B2u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570
7.33090387 8.60345623 8.82859463
4 B1g 2.17371757 7.28311269 8.73472974
5 B1u -26.44871296 -1.55930779 -0.08611682 0.75986185 1.17418860
2.24413060 3.05616649 3.37620096 4.32578696 7.30350685
7.35963759 8.78456580 9.01359089 9.96293526 13.96784304
22.13481153
6 B2g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525
7.33208565 8.95667067 8.98819392
7 B3g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525
7.33208565 8.95667067 8.98819392
8 Au 2.24413060 7.30350685 8.78456580
E(LUMO) : -0.08611682 au (symmetry 5)
- E(HOMO) : -0.64448815 au (symmetry 1)
------------------------------------------
gap : 0.55837133 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.155 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.674056552767
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -223.219511098221
@ Final gradient norm: 0.000000637949
Date and time (Linux) : Wed Oct 9 11:09:02 2019
Host name : nazare014.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 -0.0038 0.0073 0.0395 -0.0188 0.1184 0.0000
2 F :s -0.0121 0.6781 0.1218 -0.2124 0.0061 0.5865 0.0000
3 F :s 0.0038 0.0048 -0.0017 -0.5073 0.0945 -0.1597 -0.0000
4 F :s 0.0013 -0.0109 0.0102 2.0826 -0.1669 0.0588 -0.0000
5 F :pz -0.0012 -0.0265 0.6082 -0.0146 -0.1845 -0.5003 0.0000
6 F :pz 0.0004 -0.0146 0.0303 -0.1068 -1.0988 0.5047 -0.0000
7 F :pz 0.0003 0.0011 0.0337 0.2038 0.9473 0.1617 -0.0000
8 F :dxx 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 -0.0040
9 F :dyy 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 0.0040
10 F :dzz 0.0008 0.0008 -0.0017 -0.0497 0.0050 -0.0194 -0.0000
11 F :dxx 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 0.3539
12 F :dyy 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 -0.3539
13 F :dzz 0.0015 0.0054 -0.0157 -0.3802 0.1411 -0.4755 -0.0000
14 F :fxxz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 -0.0020
15 F :fyyz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 0.0020
16 F :fzzz 0.0000 0.0006 -0.0001 0.0092 0.0725 -0.0344 0.0000
Orbital 8 9 10 11 12 13
1 F :s 0.6542 -0.0751 -0.0890 -0.0000 -0.0021 -0.0000
2 F :s 2.9658 -0.3512 -0.2333 -0.0000 -0.0599 -0.0000
3 F :s -0.9678 0.0838 0.0781 0.0000 0.0063 0.0000
4 F :s 0.7051 -0.0863 0.1918 -0.0000 -0.0802 -0.0000
5 F :pz -0.1638 -2.4377 -0.3098 0.0000 0.2169 -0.0000
6 F :pz 0.3707 4.1413 0.0864 -0.0000 1.0938 0.0000
7 F :pz -0.0362 0.1050 0.0576 0.0000 -0.2124 -0.0000
8 F :dxx -0.1416 0.0077 0.0304 -0.0030 -0.1980 -0.4091
9 F :dyy -0.1416 0.0077 0.0304 0.0030 -0.1980 0.4091
10 F :dzz -0.1289 0.0290 -0.0039 0.0000 0.4078 0.0000
11 F :dxx -0.8280 0.0199 -0.0176 -0.0017 0.1219 0.2014
12 F :dyy -0.8280 0.0199 -0.0176 0.0017 0.1219 -0.2014
13 F :dzz -0.6746 0.1607 -0.0305 0.0000 -0.1368 0.0000
14 F :fxxz -0.0336 -0.3133 0.3067 -0.3534 -0.1743 0.0033
15 F :fyyz -0.0336 -0.3133 0.3067 0.3534 -0.1743 -0.0033
16 F :fzzz -0.0191 -0.2854 -0.1365 0.0000 -0.2479 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176
2 F :px -0.0079 -0.8273 -0.1809 4.0818 -0.0554 0.0000 0.4654
3 F :px -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905
4 F :dxz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014
5 F :dxz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704
6 F :fxxx 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691
7 F :fxyy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691
8 F :fxzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135
Orbital 8
1 F :px 0.0379
2 F :px 3.2164
3 F :px -0.4198
4 F :dxz -0.1218
5 F :dxz 0.0559
6 F :fxxx -0.5349
7 F :fxyy -0.5349
8 F :fxzz -0.5529
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176
2 F :py -0.0079 -0.8273 -0.1809 4.0818 -0.0554 -0.0000 0.4654
3 F :py -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905
4 F :dyz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014
5 F :dyz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704
6 F :fxxy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691
7 F :fyyy 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691
8 F :fyzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135
Orbital 8
1 F :py 0.0379
2 F :py 3.2164
3 F :py -0.4198
4 F :dyz -0.1218
5 F :dyz 0.0559
6 F :fxxy -0.5349
7 F :fyyy -0.5349
8 F :fyzz -0.5529
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0080 0.0060 0.8182
2 F :dxy 0.7077 0.0033 -0.4029
3 F :fxyz -0.0039 0.7069 -0.0066
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7036 -0.0011 0.0009 0.0300 -0.0550 0.0000 -0.0965
2 F :s -0.0124 0.7173 -0.1220 -0.1368 -0.3797 0.0000 -0.4168
3 F :s 0.0041 0.0042 -0.0086 -0.3499 -0.5431 -0.0000 -0.2213
4 F :s 0.0008 -0.0012 -0.0412 1.3650 3.2483 0.0000 1.8485
5 F :pz -0.0009 0.0477 0.7179 -0.1915 0.0550 -0.0000 -0.5365
6 F :pz 0.0001 -0.0002 -0.0430 -0.6381 0.7354 0.0000 1.1423
7 F :pz 0.0006 -0.0068 0.1598 0.8028 -1.5972 0.0000 -0.9375
8 F :dxx 0.0010 0.0010 -0.0016 -0.0368 -0.0398 0.0020 -0.0157
9 F :dyy 0.0010 0.0010 -0.0016 -0.0368 -0.0398 -0.0020 -0.0157
10 F :dzz 0.0008 -0.0000 -0.0004 -0.0334 -0.0539 -0.0000 0.0020
11 F :dxx 0.0018 0.0018 -0.0065 -0.2406 -0.4075 -0.3563 -0.4184
12 F :dyy 0.0018 0.0018 -0.0065 -0.2406 -0.4075 0.3563 -0.4184
13 F :dzz 0.0016 -0.0008 0.0000 -0.2616 -0.4197 -0.0000 0.3272
14 F :fxxz 0.0001 -0.0002 0.0036 0.0438 -0.0432 -0.0005 -0.0899
15 F :fyyz 0.0001 -0.0002 0.0036 0.0438 -0.0432 0.0005 -0.0899
16 F :fzzz 0.0001 0.0001 0.0045 0.0442 -0.0496 0.0000 -0.0747
Orbital 8 9 10 11 12
1 F :s -0.6057 0.1036 0.0000 0.1445 0.0000
2 F :s -2.7995 0.6073 0.0000 0.4295 0.0000
3 F :s 1.0418 -0.2608 -0.0000 -0.1789 -0.0000
4 F :s -1.5573 0.8514 -0.0000 -0.0320 -0.0000
5 F :pz -0.6082 -2.4204 0.0000 0.1932 0.0000
6 F :pz 0.9294 3.8632 -0.0000 0.4800 -0.0000
7 F :pz 0.4289 -0.0237 0.0000 -0.1934 -0.0000
8 F :dxx 0.1400 -0.0187 0.0078 -0.0768 0.4102
9 F :dyy 0.1400 -0.0187 -0.0078 -0.0768 -0.4102
10 F :dzz 0.1346 -0.0421 -0.0000 0.0497 -0.0000
11 F :dxx 0.8938 -0.2395 -0.0022 -0.0340 -0.2074
12 F :dyy 0.8938 -0.2395 0.0022 -0.0340 0.2074
13 F :dzz 0.7711 -0.3365 0.0000 -0.0455 -0.0000
14 F :fxxz -0.0748 -0.2351 -0.3536 0.1508 0.0075
15 F :fyyz -0.0748 -0.2351 0.3536 0.1508 -0.0075
16 F :fzzz -0.0694 -0.2807 0.0000 -0.2798 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564
2 F :px -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069
3 F :px -0.0038 1.1574 -0.2128 0.0660 0.0563 -0.0000 -0.1302
4 F :dxz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228
5 F :dxz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658
6 F :fxxx 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584
7 F :fxyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584
8 F :fxzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174
Orbital 8
1 F :px -0.0609
2 F :px 3.4594
3 F :px -0.5041
4 F :dxz 0.0846
5 F :dxz -0.0367
6 F :fxxx -0.5672
7 F :fxyy -0.5672
8 F :fxzz -0.5333
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564
2 F :py -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069
3 F :py -0.0038 1.1574 -0.2128 0.0660 0.0563 0.0000 -0.1302
4 F :dyz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228
5 F :dyz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658
6 F :fxxy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584
7 F :fyyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584
8 F :fyzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174
Orbital 8
1 F :py -0.0609
2 F :py 3.4594
3 F :py -0.5041
4 F :dyz 0.0846
5 F :dyz -0.0367
6 F :fxxy -0.5672
7 F :fyyy -0.5672
8 F :fyzz -0.5333
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0040 -0.0157 -0.8203
2 F :dxy 0.7125 0.0044 0.4147
3 F :fxyz 0.0011 0.7072 -0.0150
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:09:02 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.2714244009370077
Iter. 1: Coupled cluster CC2 energy : -199.2714125411806378
Iter. 2: Coupled cluster CC2 energy : -199.2834327348308818
Iter. 3: Coupled cluster CC2 energy : -199.2870776742094563
Iter. 4: Coupled cluster CC2 energy : -199.2870449494797356
Iter. 5: Coupled cluster CC2 energy : -199.2870344000924661
Iter. 6: Coupled cluster CC2 energy : -199.2870454826066009
Iter. 7: Coupled cluster CC2 energy : -199.2870472421599004
Iter. 8: Coupled cluster CC2 energy : -199.2870469301950607
Iter. 9: Coupled cluster CC2 energy : -199.2870469186108551
Iter. 10: Coupled cluster CC2 energy : -199.2870469338829480
Iter. 11: Coupled cluster CC2 energy : -199.2870469281928649
CC2 energy converged to within 0.10D-07 is -199.287046928193
Final 2-norm of the CC vector function: 1.69758819D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6740565528
Total MP2 energy: -199.2714244009
Total CC2 energy: -199.2870469282
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.8756211020 23.8268622297
2 1.0091553786 27.4605147341
3 1.0096104386 27.4728975465
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.411425826162287
@@ 1 2 -198.277891549613486
@@ 1 3 -198.277436489617713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1827 %
Double Excitation Contribution : 23.8173 %
||T1||/||T2|| : 1.7885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.845255 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.231602 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.382935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.174565
Printed all double excitations greater than 0.097606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1162 %
Double Excitation Contribution : 9.8838 %
||T1||/||T2|| : 3.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.664548 |
| 3 3 | 1 1 | 47 | | 0.664548 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.083203 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.083203 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.174843 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.174843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.189859
Printed all double excitations greater than 0.062877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8991 %
Double Excitation Contribution : 15.1009 %
||T1||/||T2|| : 2.3711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.762973 |
| 1 1 | 2 3 | 28 | | -0.306934 |
| 5 5 | 1 2 | 68 | | 0.309498 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.117062 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.316665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.184281
Printed all double excitations greater than 0.077720
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8267785617 22.4977890981
2 0.9559556686 26.0128769858
3 0.9898772554 26.9359303187
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.460268366525099
@@ 1 2 -198.331091259600726
@@ 1 3 -198.297169672745355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2498 %
Double Excitation Contribution (+/-): 0.2756 % / 1.4747 %
||T1||/||T2|| : 7.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.972128 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.074804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198242
Printed all double excitations greater than 0.026459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6245 %
Double Excitation Contribution (+/-): 1.0410 % / 1.3345 %
||T1||/||T2|| : 6.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.663936 |
| 3 3 | 1 1 | 47 | | 0.663909 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.060294 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.060290 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.068929 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.068925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4234 %
Double Excitation Contribution (+/-): 1.4870 % / 2.0897 %
||T1||/||T2|| : 5.1922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.692358 |
| 3 3 | 1 1 | 47 | | -0.692354 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.074120 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.074116 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.081300 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.081295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037824
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
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 0.0780167590 2.1229440035
2 0.8950387099 24.3552422178
3 0.9433717115 25.6704500944
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.209030169211189
@@ 2 2 -198.392008218296553
@@ 2 3 -198.343675216695743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3110 %
Double Excitation Contribution : 7.6890 %
||T1||/||T2|| : 3.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.956762 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.226918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8839 %
Double Excitation Contribution : 13.1161 %
||T1||/||T2|| : 2.5738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.833057 |
| 5 6 | 2 1 | 53 | | 0.410273 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.083684 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.163732 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.252825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.186423
Printed all double excitations greater than 0.072432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1736 %
Double Excitation Contribution : 5.8264 %
||T1||/||T2|| : 4.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.460982 |
| 5 6 | 2 1 | 53 | | 0.850933 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.145911 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.074536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194086
Printed all double excitations greater than 0.048276
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
2 1.01573738D+00 1.56818032D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.01573738D+00-1.56818032D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.04358997
2 1.01573738
3 1.01573738
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01568180
3 -0.01568180
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0435175291 1.1841722050
2 0.8774876437 23.8776534127
3 0.9154376330 24.9103251515
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.243529399063021
@@ 2 2 -198.409559284475392
@@ 2 3 -198.371609295203882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1072 %
Double Excitation Contribution (+/-): 0.3320 % / 1.5608 %
||T1||/||T2|| : 7.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.984723 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.095443 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9024 %
Double Excitation Contribution (+/-): 1.6279 % / 2.4697 %
||T1||/||T2|| : 4.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.969937 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.106628 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.046009 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.041419 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.116807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3009 %
Double Excitation Contribution (+/-): 1.4540 % / 2.2451 %
||T1||/||T2|| : 5.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.973506 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.040489 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.095973 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.101723 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.048651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038466
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0780167590 2.1229440035
2 0.8950387099 24.3552422178
3 0.9433717115 25.6704500944
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.209030169211189
@@ 3 2 -198.392008218296553
@@ 3 3 -198.343675216695743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3110 %
Double Excitation Contribution : 7.6890 %
||T1||/||T2|| : 3.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.956762 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.226918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8839 %
Double Excitation Contribution : 13.1161 %
||T1||/||T2|| : 2.5738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.833057 |
| 5 7 | 2 1 | 56 | | 0.410273 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.083684 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.163732 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.252825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.186423
Printed all double excitations greater than 0.072432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1736 %
Double Excitation Contribution : 5.8264 %
||T1||/||T2|| : 4.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.460982 |
| 5 7 | 2 1 | 56 | | 0.850933 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.145911 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.074536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194086
Printed all double excitations greater than 0.048276
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
2 1.01573738D+00 1.56818032D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.01573738D+00-1.56818032D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.04358997
2 1.01573738
3 1.01573738
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01568180
3 -0.01568180
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0435175291 1.1841722050
2 0.8774876437 23.8776534127
3 0.9154376330 24.9103251515
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.243529399063021
@@ 3 2 -198.409559284475392
@@ 3 3 -198.371609295203882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1072 %
Double Excitation Contribution (+/-): 0.3320 % / 1.5608 %
||T1||/||T2|| : 7.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.984723 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.095443 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9024 %
Double Excitation Contribution (+/-): 1.6279 % / 2.4697 %
||T1||/||T2|| : 4.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.969937 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.106628 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.046009 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.041419 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.116807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3009 %
Double Excitation Contribution (+/-): 1.4540 % / 2.2451 %
||T1||/||T2|| : 5.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.973506 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.040489 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.095973 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.101723 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.048651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038466
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0079028968 27.4264329725
2 1.0091541018 27.4604799923
3 1.1162423472 30.3744993820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.279144031343577
@@ 4 2 -198.277892826351433
@@ 4 3 -198.170804580959185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1157 %
Double Excitation Contribution : 9.8843 %
||T1||/||T2|| : 3.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.667231 |
| 3 2 | 1 1 | 10 | | -0.667499 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.078535 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.078569 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.172332 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.172404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.189859
Printed all double excitations greater than 0.062879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5727 %
Double Excitation Contribution : 10.4273 %
||T1||/||T2|| : 2.9309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.662660 |
| 3 2 | 1 1 | 10 | | 0.662421 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.082964 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.082934 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.174338 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.174277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.189286
Printed all double excitations greater than 0.064583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2601 %
Double Excitation Contribution : 6.7399 %
||T1||/||T2|| : 3.7198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.669840 |
| 7 6 | 1 1 | 30 | | -0.670018 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.136448 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.136485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193143
Printed all double excitations greater than 0.051922
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9898759252 26.9358941215
2 1.0078155891 27.4240572079
3 1.0956621037 29.8144824688
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.297171002968497
@@ 4 2 -198.279231339087318
@@ 4 3 -198.191384824464620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4234 %
Double Excitation Contribution (+/-): 1.4870 % / 2.0897 %
||T1||/||T2|| : 5.1922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.692349 |
| 3 2 | 1 1 | 10 | | 0.692362 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.074120 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.074118 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.081297 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.081299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4501 %
Double Excitation Contribution (+/-): 1.8987 % / 2.6512 %
||T1||/||T2|| : 4.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.686790 |
| 3 2 | 1 1 | 10 | | -0.686774 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.081251 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.081254 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.088722 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.088719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3037 %
Double Excitation Contribution (+/-): 1.5615 % / 2.1349 %
||T1||/||T2|| : 5.1043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.692776 |
| 7 6 | 1 1 | 30 | | 0.692808 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.040044 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.040043 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.068997 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.074979 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.069000 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.074981 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.041240 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.041242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038452
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4633052598 12.6071774316
2 0.9639636370 26.2307848918
3 0.9721320300 26.4530581711
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.823741668368569
@@ 5 2 -198.323083291157502
@@ 5 3 -198.314914898194019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6232 %
Double Excitation Contribution : 3.3768 %
||T1||/||T2|| : 5.3492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.936326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.061922 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.059110 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.056331 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.047468 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.047468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4195 %
Double Excitation Contribution : 8.5805 %
||T1||/||T2|| : 3.2641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.674997 |
| 3 7 | 1 1 | 90 | | -0.674997 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.153774 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.153774 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.072273 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.072273 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.068811 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.068811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.191227
Printed all double excitations greater than 0.058585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5231 %
Double Excitation Contribution : 14.4769 %
||T1||/||T2|| : 2.4305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.275525 |
| 3 7 | 1 1 | 90 | | -0.275525 |
| 5 1 | 1 2 | 15 | | 0.813777 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.292122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.184957
Printed all double excitations greater than 0.076097
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0813207972 2.2128514569
2 0.9064436972 24.6655877098
3 0.9273495252 25.2344642277
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.205726130993497
@@ 5 2 -198.380603230970792
@@ 5 3 -198.359697402973836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5375 %
Double Excitation Contribution (+/-): 0.1115 % / 0.3509 %
||T1||/||T2|| : 14.6710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.990176 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.014327 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.022281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8468 %
Double Excitation Contribution (+/-): 0.7378 % / 1.4154 %
||T1||/||T2|| : 6.7411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.536299 |
| 3 7 | 1 1 | 90 | | -0.536299 |
| 5 1 | 1 2 | 15 | | -0.595819 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.054215 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.054215 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.047170 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.046295 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.046295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.6299 % / 1.5595 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.415853 |
| 3 7 | 1 1 | 90 | | 0.415853 |
| 5 1 | 1 2 | 15 | | -0.775999 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.041238 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.041238 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.063667 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.037649 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.037649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1285999449 3.4993825104
2 0.8517054387 23.1760839259
3 0.9810221293 26.6949700797
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.158446983280072
@@ 6 2 -198.435341489503429
@@ 6 3 -198.306024798863689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8872 %
Double Excitation Contribution : 9.1128 %
||T1||/||T2|| : 3.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.949606 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.252990 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3506 %
Double Excitation Contribution : 9.6494 %
||T1||/||T2|| : 3.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.940924 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.219210 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.077867 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.105149 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190106
Printed all double excitations greater than 0.062127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7223 %
Double Excitation Contribution : 9.2777 %
||T1||/||T2|| : 3.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.936167 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.069649 |
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.082052 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.217035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190497
Printed all double excitations greater than 0.060919
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1030271437 2.8035111906
2 0.8332285814 22.6733030643
3 0.9638677411 26.2281754318
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.184019784519307
@@ 6 2 -198.453818346753053
@@ 6 3 -198.323179187051238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8965 %
Double Excitation Contribution (+/-): 0.3140 % / 1.7895 %
||T1||/||T2|| : 6.8219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.984002 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.105557 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4063 %
Double Excitation Contribution (+/-): 1.4138 % / 2.1799 %
||T1||/||T2|| : 5.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.973721 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.105051 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.044938 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.039146 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.040300 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.096747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8181 %
Double Excitation Contribution (+/-): 1.6313 % / 2.5507 %
||T1||/||T2|| : 4.7867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.972358 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.049593 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.104991 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.112136 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.041332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040900
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1285999449 3.4993825104
2 0.8517054387 23.1760839259
3 0.9810221293 26.6949700797
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.158446983280072
@@ 7 2 -198.435341489503458
@@ 7 3 -198.306024798863689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8872 %
Double Excitation Contribution : 9.1128 %
||T1||/||T2|| : 3.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.949606 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.252990 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3506 %
Double Excitation Contribution : 9.6494 %
||T1||/||T2|| : 3.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.940924 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.219210 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.077867 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.105149 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190106
Printed all double excitations greater than 0.062127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7223 %
Double Excitation Contribution : 9.2777 %
||T1||/||T2|| : 3.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.936167 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.069649 |
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.082052 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.217035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190497
Printed all double excitations greater than 0.060919
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1030271437 2.8035111906
2 0.8332285814 22.6733030643
3 0.9638677411 26.2281754318
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.184019784519307
@@ 7 2 -198.453818346753081
@@ 7 3 -198.323179187051238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8965 %
Double Excitation Contribution (+/-): 0.3140 % / 1.7895 %
||T1||/||T2|| : 6.8219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.984002 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.105557 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4063 %
Double Excitation Contribution (+/-): 1.4138 % / 2.1799 %
||T1||/||T2|| : 5.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.973721 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.105051 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.044938 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.039146 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.040300 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.096747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8181 %
Double Excitation Contribution (+/-): 1.6313 % / 2.5507 %
||T1||/||T2|| : 4.7867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.972358 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.049593 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.104991 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.112136 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.041332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040900
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 37
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9629035162 26.2019375364
2 0.9639632791 26.2307751525
3 1.1609575441 31.5912617839
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.324143411996005
@@ 8 2 -198.323083649069446
@@ 8 3 -198.126089384093319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6558 %
Double Excitation Contribution : 8.3442 %
||T1||/||T2|| : 3.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.676000 |
| 3 6 | 1 1 | 30 | | -0.676265 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.152948 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.152885 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.070749 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.070721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.191474
Printed all double excitations greater than 0.057773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4194 %
Double Excitation Contribution : 8.5806 %
||T1||/||T2|| : 3.2641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.675129 |
| 3 6 | 1 1 | 30 | | 0.674864 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.153747 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.153804 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.072259 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.072290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191227
Printed all double excitations greater than 0.058585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5373 %
Double Excitation Contribution : 8.4627 %
||T1||/||T2|| : 3.2889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.670894 |
| 7 2 | 1 1 | 10 | | -0.669942 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.062606 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.062693 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.156136 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.156358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058181
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 37
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9446718044 25.7058274226
2 0.9633552164 26.2142289238
3 1.1418149977 31.0703665993
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.342375123765663
@@ 8 2 -198.323691711806077
@@ 8 3 -198.145231930487398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7837 %
Double Excitation Contribution (+/-): 1.3315 % / 1.8848 %
||T1||/||T2|| : 5.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.693897 |
| 3 6 | 1 1 | 30 | | 0.693914 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.074024 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.074022 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.068072 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.068070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2498 %
Double Excitation Contribution (+/-): 1.5558 % / 2.1944 %
||T1||/||T2|| : 5.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692905 |
| 3 6 | 1 1 | 30 | | -0.692861 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.078374 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.078378 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.072223 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.072228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.038731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8861 %
Double Excitation Contribution (+/-): 1.7130 % / 2.4009 %
||T1||/||T2|| : 4.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.691081 |
| 7 2 | 1 1 | 10 | | 0.691119 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.075166 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.082384 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.075159 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.082377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040566
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2870469281928649
Iter. 1: Coupled cluster CCSD energy : -199.2510115509060427
Iter. 2: Coupled cluster CCSD energy : -199.2629094480774938
Iter. 3: Coupled cluster CCSD energy : -199.2736588824780029
Iter. 4: Coupled cluster CCSD energy : -199.2747882818178198
Iter. 5: Coupled cluster CCSD energy : -199.2750278718103516
Iter. 6: Coupled cluster CCSD energy : -199.2750656655850037
Iter. 7: Coupled cluster CCSD energy : -199.2750622668470726
Iter. 8: Coupled cluster CCSD energy : -199.2750306438104246
Iter. 9: Coupled cluster CCSD energy : -199.2750272265878664
Iter. 10: Coupled cluster CCSD energy : -199.2750266970707571
Iter. 11: Coupled cluster CCSD energy : -199.2750259029789390
Iter. 12: Coupled cluster CCSD energy : -199.2750261046133744
Iter. 13: Coupled cluster CCSD energy : -199.2750259605823828
Iter. 14: Coupled cluster CCSD energy : -199.2750259875210475
Iter. 15: Coupled cluster CCSD energy : -199.2750260112582055
Iter. 16: Coupled cluster CCSD energy : -199.2750260460820755
Iter. 17: Coupled cluster CCSD energy : -199.2750260450108613
CCSD energy converged to within 0.10D-07 is -199.275026045011
Final 2-norm of the CC vector function: 3.93606856D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6740565528
Total RSTAR energy: -199.2870469282
Total CCSD energy: -199.2750260450
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2621401806 7.1331971711
2 0.2644530396 7.1961332664
3 0.6268357175 17.0570675459
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.012885864411913
@@ 1 2 -199.010573005398697
@@ 1 3 -198.648190327493637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0782 %
Double Excitation Contribution : 99.9218 %
||T1||/||T2|| : 0.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.012564 |
| 3 3 | 1 1 | 47 | | 0.012564 |
| 6 6 | 1 1 | 82 | | 0.013647 |
| 7 7 | 1 1 | 89 | | -0.013647 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.550052 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.550052 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.426158 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.426158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.005593
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1025 %
Double Excitation Contribution : 99.8975 %
||T1||/||T2|| : 0.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.012658 |
| 3 3 | 1 1 | 47 | | 0.012658 |
| 5 5 | 1 2 | 68 | | 0.014767 |
| 6 6 | 1 1 | 82 | | -0.013881 |
| 7 7 | 1 1 | 89 | | -0.013881 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.544507 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.544507 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.432885 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.432885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.006404
Printed all double excitations greater than 0.199897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9658 %
Double Excitation Contribution : 86.0342 %
||T1||/||T2|| : 0.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.181742 |
| 1 1 | 3 3 | 29 | | -0.096912 |
| 5 5 | 1 2 | 68 | | -0.298813 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.866957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.074742
Printed all double excitations greater than 0.185509
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8132975862 22.1309530952
2 0.9648708356 26.2554710208
3 1.0073931382 27.4125617331
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.461728458806334
@@ 1 2 -198.310155209401614
@@ 1 3 -198.267632906845307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0418 %
Double Excitation Contribution (+/-): 0.1575 % / 2.8007 %
||T1||/||T2|| : 5.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.965876 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.123582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3104 %
Double Excitation Contribution (+/-): 0.3445 % / 1.3451 %
||T1||/||T2|| : 7.6279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.599688 |
| 3 3 | 1 1 | 47 | | 0.599688 |
| 6 6 | 1 1 | 82 | | 0.315281 |
| 7 7 | 1 1 | 89 | | 0.315281 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.026568 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.041791 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.026568 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.041791 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.048496 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.048496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9638 %
Double Excitation Contribution (+/-): 0.2151 % / 1.8211 %
||T1||/||T2|| : 6.9363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.965769 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.092901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028539
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0662839259 1.8036773748
2 0.6320348205 17.1985423351
3 0.9445259095 25.7018574183
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.208742119104556
@@ 2 2 -198.642991224496541
@@ 2 3 -198.330500135560584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7837 %
Double Excitation Contribution : 14.2163 %
||T1||/||T2|| : 2.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.922084 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.346853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.185239
Printed all double excitations greater than 0.075409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5387 %
Double Excitation Contribution : 86.4613 %
||T1||/||T2|| : 0.3957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.115181 |
| 5 6 | 1 1 | 52 | | 0.336642 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.891582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.073590
Printed all double excitations greater than 0.185969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3943 %
Double Excitation Contribution : 6.6057 %
||T1||/||T2|| : 3.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.847143 |
| 5 6 | 2 1 | 53 | | 0.462284 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.075343 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.053630 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193281
Printed all double excitations greater than 0.051403
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0379001884 1.0313165891
2 0.5600448936 15.2395967741
3 0.8974429406 24.4206646632
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.237125856577393
@@ 2 2 -198.714981151429129
@@ 2 3 -198.377583104410832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0648 %
Double Excitation Contribution (+/-): 0.1440 % / 2.7912 %
||T1||/||T2|| : 5.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.978956 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.146516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0631 %
Double Excitation Contribution (+/-): 2.1977 % / 69.7393 %
||T1||/||T2|| : 0.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.207778 |
| 5 6 | 1 1 | 52 | | 0.461315 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.803655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.105949
Printed all double excitations greater than 0.169631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7985 %
Double Excitation Contribution (+/-): 0.2777 % / 1.9238 %
||T1||/||T2|| : 6.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.811291 |
| 5 6 | 2 1 | 53 | | -0.556284 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.030204 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.066447 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.045859 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.058580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029675
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0662839259 1.8036773748
2 0.6320348205 17.1985423351
3 0.9445259095 25.7018574183
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.208742119104556
@@ 3 2 -198.642991224496541
@@ 3 3 -198.330500135560584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7837 %
Double Excitation Contribution : 14.2163 %
||T1||/||T2|| : 2.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.922084 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.346853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.185239
Printed all double excitations greater than 0.075409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5387 %
Double Excitation Contribution : 86.4613 %
||T1||/||T2|| : 0.3957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.115181 |
| 5 7 | 1 1 | 55 | | 0.336642 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.891582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.073590
Printed all double excitations greater than 0.185969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3943 %
Double Excitation Contribution : 6.6057 %
||T1||/||T2|| : 3.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.847143 |
| 5 7 | 2 1 | 56 | | 0.462284 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.075343 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.053630 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193281
Printed all double excitations greater than 0.051403
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0379001884 1.0313165891
2 0.5600448936 15.2395967741
3 0.8974429406 24.4206646632
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.237125856577421
@@ 3 2 -198.714981151429129
@@ 3 3 -198.377583104410832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0648 %
Double Excitation Contribution (+/-): 0.1440 % / 2.7912 %
||T1||/||T2|| : 5.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.978956 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.146516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0631 %
Double Excitation Contribution (+/-): 2.1977 % / 69.7393 %
||T1||/||T2|| : 0.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.207778 |
| 5 7 | 1 1 | 55 | | 0.461315 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.803655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.105949
Printed all double excitations greater than 0.169631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7985 %
Double Excitation Contribution (+/-): 0.2777 % / 1.9238 %
||T1||/||T2|| : 6.6652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.811291 |
| 5 7 | 2 1 | 56 | | -0.556284 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.030204 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.066447 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.045859 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.058580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029675
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2621397788 7.1331862371
2 0.7519093442 20.4604940551
3 1.0459658751 28.4621792970
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.012886266229344
@@ 4 2 -198.523116700846117
@@ 4 3 -198.229060169943722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0397 %
Double Excitation Contribution : 99.9603 %
||T1||/||T2|| : 0.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.008952 |
| 3 2 | 1 1 | 10 | | -0.008952 |
| 6 7 | 1 1 | 37 | | 0.009722 |
| 7 6 | 1 1 | 30 | | 0.009722 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.783826 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.607274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.003984
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2608 %
Double Excitation Contribution : 99.7392 %
||T1||/||T2|| : 0.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.029179 |
| 3 2 | 1 1 | 10 | | -0.029179 |
| 6 7 | 1 1 | 37 | | -0.019990 |
| 7 6 | 1 1 | 30 | | -0.019990 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.583012 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.759850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.010213
Printed all double excitations greater than 0.199739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3905 %
Double Excitation Contribution : 6.6095 %
||T1||/||T2|| : 3.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.652931 |
| 3 2 | 1 1 | 10 | | -0.652929 |
| 6 7 | 1 1 | 37 | | 0.199639 |
| 7 6 | 1 1 | 30 | | -0.199639 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | -0.070976 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | 0.070976 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.126177 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.126176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051418
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589081467 7.0452490540
2 0.6681880342 18.1823213225
3 1.0135932611 27.5812756606
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.016117898346067
@@ 4 2 -198.606838010832547
@@ 4 3 -198.261432783902620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1528 %
Double Excitation Contribution (+/-): 0.0607 % / 99.7865 %
||T1||/||T2|| : 0.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.016570 |
| 3 2 | 1 1 | 10 | | -0.016570 |
| 6 7 | 1 1 | 37 | | -0.019814 |
| 7 6 | 1 1 | 30 | | 0.019814 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.800494 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.583310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.007818
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7424 %
Double Excitation Contribution (+/-): 0.0932 % / 99.1644 %
||T1||/||T2|| : 0.0865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.049446 |
| 3 2 | 1 1 | 10 | | -0.049446 |
| 6 7 | 1 1 | 37 | | 0.032724 |
| 7 6 | 1 1 | 30 | | -0.032724 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.557376 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.775811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.017233
Printed all double excitations greater than 0.199256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0743 %
Double Excitation Contribution (+/-): 0.2624 % / 1.6633 %
||T1||/||T2|| : 7.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.646067 |
| 3 2 | 1 1 | 10 | | 0.646067 |
| 6 7 | 1 1 | 37 | | 0.267752 |
| 7 6 | 1 1 | 30 | | 0.267752 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.042909 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.042909 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.058901 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.058901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198065
Printed all double excitations greater than 0.027754
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4625573657 12.5868261964
2 0.7820768142 21.2813926737
3 0.9385224022 25.5384936770
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.812468679341606
@@ 5 2 -198.492949230782074
@@ 5 3 -198.336503642772840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7516 %
Double Excitation Contribution : 7.2484 %
||T1||/||T2|| : 3.5772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.913459 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.101230 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.102306 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.111760 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.111760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192615
Printed all double excitations greater than 0.053846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5961 %
Double Excitation Contribution : 92.4039 %
||T1||/||T2|| : 0.2867
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 | | 0.248998 |
| 5 1 | 1 3 | 29 | | 0.109673 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.636951 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.636951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.055122
Printed all double excitations greater than 0.192254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1365 %
Double Excitation Contribution : 32.8635 %
||T1||/||T2|| : 1.4293
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 | | 0.779054 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.446885 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.181270 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.181270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.163874
Printed all double excitations greater than 0.114653
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0618886617 1.6840761507
2 0.2706604656 7.3650459188
3 0.8959194748 24.3792090501
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.213137383350244
@@ 5 2 -199.004365579450024
@@ 5 3 -198.379106570204357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5313 %
Double Excitation Contribution (+/-): 0.1007 % / 0.3680 %
||T1||/||T2|| : 14.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.990070 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003377 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008527 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.007086 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012970 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.005942 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003124 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004566 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007977 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007977 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003331 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003629 |
| 5 1 1 1 | 9 7 1 2 | 9 20 | (-) 1833 | -0.002831 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.008992 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.007334 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003425 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005024 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005024 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.006916 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004413 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003508 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003508 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010671 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002964 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002964 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011854 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004158 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003332 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003332 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003141 |
| 6 1 2 1 | 6 9 1 3 | 48 35 | (-) 3312 | 0.002754 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.003706 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003285 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003275 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.002942 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003924 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004005 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005016 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003162 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003752 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003265 |
| 7 1 3 1 | 6 9 1 3 | 55 35 | (-) 3319 | 0.002754 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004092 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007343 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004092 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007343 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.002942 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003924 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003513 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004005 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005016 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003162 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003752 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003265 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004053 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011940 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.002820 |
| 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | -0.002947 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006127 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004904 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006663 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.003083 |
| 1 2 5 2 | 11 5 2 1 | 80 44 | (-) 4208 | -0.002949 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.002798 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003339 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006127 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004904 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006663 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.002798 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003339 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.003083 |
| 1 3 5 3 | 4 5 2 1 | 73 51 | (-) 4873 | -0.002949 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005583 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.002854 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003556 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002814 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003550 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006120 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.008231 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003505 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003245 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003542 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.004610 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003084 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003896 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004124 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007074 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006120 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.008231 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003542 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.004610 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003084 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003896 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003505 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003245 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004124 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007074 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | 0.003228 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003228 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002997 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007190 |
| 2 2 5 1 | 7 4 2 3 | 52 18 | (-) 10328 | 0.003246 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003192 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003192 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004268 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003801 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.007835 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003293 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.003854 |
| 6 1 1 2 | 2 4 3 1 | 16 25 | (-) 10768 | 0.002741 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003488 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (+) 10594 | -0.002752 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003651 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004236 |
| 6 4 1 3 | 2 2 3 1 | 16 36 | (-) 11516 | -0.002741 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.002810 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003642 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003384 |
| 6 5 1 6 | 2 5 3 1 | 16 56 | (-) 12876 | -0.002800 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | (-) 12776 | -0.002870 |
| 6 8 1 7 | 2 1 3 1 | 16 66 | (-) 13556 | -0.002800 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003228 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | -0.003228 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003192 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002997 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007190 |
| 4 3 6 1 | 3 4 1 3 | 55 18 | (-) 14955 | 0.003246 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003192 |
| 7 4 1 2 | 2 1 3 1 | 16 22 | (-) 15188 | -0.002741 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004268 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003801 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.007835 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003293 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.003854 |
| 7 1 1 3 | 2 4 3 1 | 16 28 | (-) 15596 | -0.002741 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003488 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (+) 15422 | -0.002752 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003651 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004236 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.002810 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003642 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003384 |
| 7 8 1 6 | 2 2 3 1 | 16 53 | (-) 17296 | -0.002800 |
| 7 5 1 7 | 2 5 3 1 | 16 59 | (-) 17704 | 0.002800 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | (-) 17607 | -0.002870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.002738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2500 %
Double Excitation Contribution (+/-): 0.0592 % / 99.6907 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.022374 |
| 3 7 | 1 1 | 90 | | 0.022374 |
| 5 1 | 1 2 | 15 | | 0.011260 |
| 5 1 | 1 3 | 29 | | 0.025693 |
| 6 2 | 1 1 | 43 | | -0.015864 |
| 7 3 | 1 1 | 50 | | -0.015864 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.700512 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.010001
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2189 %
Double Excitation Contribution (+/-): 0.1577 % / 3.6234 %
||T1||/||T2|| : 5.0445
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 | | -0.922386 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.148207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.196182
Printed all double excitations greater than 0.038890
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1038596212 2.8261640566
2 0.5926555851 16.1269788307
3 0.8951073350 24.3571096016
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.171166423803527
@@ 6 2 -198.682370459896703
@@ 6 3 -198.379918710019354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1215 %
Double Excitation Contribution : 19.8785 %
||T1||/||T2|| : 2.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.891336 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.419665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.179021
Printed all double excitations greater than 0.089171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6490 %
Double Excitation Contribution : 80.3510 %
||T1||/||T2|| : 0.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.118925 |
| 5 2 | 1 1 | 22 | | 0.416992 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.857042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.088654
Printed all double excitations greater than 0.179277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0953 %
Double Excitation Contribution : 6.9047 %
||T1||/||T2|| : 3.6719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.944860 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.155732 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.060823 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.068466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192972
Printed all double excitations greater than 0.052553
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0904056951 2.4600641051
2 0.5119404631 13.9306086327
3 0.8653203903 23.5465656057
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.184620349874990
@@ 6 2 -198.763085581959672
@@ 6 3 -198.409705654691152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8153 %
Double Excitation Contribution (+/-): 0.1186 % / 4.0660 %
||T1||/||T2|| : 4.7850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.973102 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.185760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8133 %
Double Excitation Contribution (+/-): 1.5813 % / 59.6055 %
||T1||/||T2|| : 0.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.210302 |
| 5 2 | 1 1 | 22 | | 0.566369 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.739849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.124601
Printed all double excitations greater than 0.156444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8989 %
Double Excitation Contribution (+/-): 0.3896 % / 1.7114 %
||T1||/||T2|| : 6.8260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.942509 |
| 5 2 | 2 1 | 23 | | 0.282228 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.073135 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.033175 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.043104 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.047102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028990
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1038596212 2.8261640566
2 0.5926555851 16.1269788307
3 0.8951073350 24.3571096016
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.171166423803527
@@ 7 2 -198.682370459896703
@@ 7 3 -198.379918710019382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1215 %
Double Excitation Contribution : 19.8785 %
||T1||/||T2|| : 2.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.891336 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.419665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.179021
Printed all double excitations greater than 0.089171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6490 %
Double Excitation Contribution : 80.3510 %
||T1||/||T2|| : 0.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.118925 |
| 5 3 | 1 1 | 25 | | 0.416992 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.857042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.088654
Printed all double excitations greater than 0.179277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0953 %
Double Excitation Contribution : 6.9047 %
||T1||/||T2|| : 3.6719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.944860 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.155732 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.060823 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.068466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192972
Printed all double excitations greater than 0.052553
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0904056951 2.4600641051
2 0.5119404631 13.9306086327
3 0.8653203903 23.5465656057
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.184620349874990
@@ 7 2 -198.763085581959700
@@ 7 3 -198.409705654691152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8153 %
Double Excitation Contribution (+/-): 0.1186 % / 4.0660 %
||T1||/||T2|| : 4.7850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.973102 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.185760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8133 %
Double Excitation Contribution (+/-): 1.5813 % / 59.6055 %
||T1||/||T2|| : 0.7965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.210302 |
| 5 3 | 1 1 | 25 | | 0.566369 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.739849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.124601
Printed all double excitations greater than 0.156444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8989 %
Double Excitation Contribution (+/-): 0.3896 % / 1.7114 %
||T1||/||T2|| : 6.8260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.942509 |
| 5 3 | 2 1 | 26 | | 0.282228 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.073135 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.033175 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.043104 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.047102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028990
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2681401944 7.2964658529
2 0.7435018398 20.2317142235
3 1.0003881281 27.2219457120
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.006885850575856
@@ 8 2 -198.531524205214765
@@ 8 3 -198.274637916942339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0430 %
Double Excitation Contribution : 99.9570 %
||T1||/||T2|| : 0.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.011273 |
| 3 6 | 1 1 | 30 | | 0.011273 |
| 6 3 | 1 1 | 17 | | 0.007983 |
| 7 2 | 1 1 | 10 | | -0.007983 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701462 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.004146
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2885 %
Double Excitation Contribution : 99.7115 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.031891 |
| 3 6 | 1 1 | 30 | | -0.031891 |
| 6 3 | 1 1 | 17 | | -0.019302 |
| 7 2 | 1 1 | 10 | | -0.019302 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.676810 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.676810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.010743
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2817 %
Double Excitation Contribution : 5.7183 %
||T1||/||T2|| : 4.0605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.675125 |
| 3 6 | 1 1 | 30 | | -0.675122 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.114902 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.114903 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.052154 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.052154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194198
Printed all double excitations greater than 0.047826
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2696489682 7.3375216745
2 0.6576800947 17.8963857454
3 0.9735817454 26.4925069346
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.005377076847481
@@ 8 2 -198.617345950264252
@@ 8 3 -198.301444299583892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1699 %
Double Excitation Contribution (+/-): 0.0594 % / 99.7707 %
||T1||/||T2|| : 0.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.022356 |
| 3 6 | 1 1 | 30 | | -0.022356 |
| 6 3 | 1 1 | 17 | | 0.015832 |
| 7 2 | 1 1 | 10 | | 0.015832 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700828 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.008244
Printed all double excitations greater than 0.199830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7637 %
Double Excitation Contribution (+/-): 0.0948 % / 99.1414 %
||T1||/||T2|| : 0.0877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.050424 |
| 3 6 | 1 1 | 30 | | 0.050424 |
| 6 3 | 1 1 | 17 | | -0.032870 |
| 7 2 | 1 1 | 10 | | 0.032870 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.674923 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.674923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.017478
Printed all double excitations greater than 0.199235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2575 %
Double Excitation Contribution (+/-): 0.3247 % / 1.4178 %
||T1||/||T2|| : 7.5092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.678435 |
| 3 6 | 1 1 | 30 | | 0.678435 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.056052 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.056052 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.030679 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (-) 5571 | 0.030478 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.030679 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (-) 10399 | 0.030478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026401
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2750260450108613
Iter. 1: Coupled cluster CC3 energy : -199.3042598199391193
Iter. 2: Coupled cluster CC3 energy : -199.3007738774085453
Iter. 3: Coupled cluster CC3 energy : -199.3051308831610982
Iter. 4: Coupled cluster CC3 energy : -199.3055534094758627
Iter. 5: Coupled cluster CC3 energy : -199.3054667416883774
Iter. 6: Coupled cluster CC3 energy : -199.3055351708058254
Iter. 7: Coupled cluster CC3 energy : -199.3055059638395505
Iter. 8: Coupled cluster CC3 energy : -199.3055086750223381
Iter. 9: Coupled cluster CC3 energy : -199.3055120097659199
Iter. 10: Coupled cluster CC3 energy : -199.3055107387749842
Iter. 11: Coupled cluster CC3 energy : -199.3055124568064400
Iter. 12: Coupled cluster CC3 energy : -199.3055125662560556
Iter. 13: Coupled cluster CC3 energy : -199.3055129021923904
Iter. 14: Coupled cluster CC3 energy : -199.3055122606479586
Iter. 15: Coupled cluster CC3 energy : -199.3055124390804451
Iter. 16: Coupled cluster CC3 energy : -199.3055125631334761
Iter. 17: Coupled cluster CC3 energy : -199.3055126174315888
Iter. 18: Coupled cluster CC3 energy : -199.3055126147590386
CC3 energy converged to within 0.10D-07 is -199.305512614759
Final 2-norm of the CC vector function: 9.11322734D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6740565528
Total RSTAR energy: -199.2750260450
Total CC3 energy: -199.3055126148
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.626836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1241380317 3.3779676761
2 0.1281144739 3.4861721733
3 0.5050712757 13.7436885361
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.181374583044402
@@ 1 2 -199.177398140816024
@@ 1 3 -198.800441339073814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0477 %
Double Excitation Contribution : 99.9523 %
||T1||/||T2|| : 0.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009087 |
| 3 3 | 1 1 | 47 | | 0.009087 |
| 6 6 | 1 1 | 82 | | 0.010599 |
| 6 6 | 4 1 | 85 | | -0.004445 |
| 7 7 | 1 1 | 89 | | -0.010599 |
| 7 7 | 4 1 | 92 | | 0.004445 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.564546 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.564546 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.406505 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.406505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.004366
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0636 %
Double Excitation Contribution : 99.9364 %
||T1||/||T2|| : 0.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009295 |
| 3 3 | 1 1 | 47 | | 0.009295 |
| 5 5 | 1 2 | 68 | | 0.011613 |
| 6 6 | 1 1 | 82 | | -0.010823 |
| 7 7 | 1 1 | 89 | | -0.010823 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.551596 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.551596 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.423466 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.423466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.005045
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2790 %
Double Excitation Contribution : 92.7210 %
||T1||/||T2|| : 0.2802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.131141 |
| 1 1 | 3 3 | 29 | | -0.074576 |
| 5 5 | 1 2 | 68 | | -0.212406 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.201204 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.201204 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.778927 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.291992 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.291992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.053959
Printed all double excitations greater than 0.192584
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= 0.505071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127485 3.469031
2 0.131374 3.574862
3 0.509709 13.869895
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= 0.509709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127360 3.465645
2 0.131254 3.571603
3 0.509540 13.865279
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= 0.509540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127365 3.465767
2 0.131258 3.571722
3 0.509545 13.865421
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.795967744122606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0485 %
Double Excitation Contribution : 99.9515 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009197 |
| 3 3 | 1 1 | 47 | | 0.009197 |
| 6 6 | 1 1 | 82 | | 0.010696 |
| 6 6 | 4 1 | 85 | | -0.004444 |
| 7 7 | 1 1 | 89 | | -0.010696 |
| 7 7 | 4 1 | 92 | | 0.004444 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.563627 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.563627 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.407691 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.407691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.004404
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0645 %
Double Excitation Contribution : 99.9355 %
||T1||/||T2|| : 0.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009409 |
| 3 3 | 1 1 | 47 | | 0.009409 |
| 5 5 | 1 2 | 68 | | 0.011629 |
| 6 6 | 1 1 | 82 | | -0.010920 |
| 7 7 | 1 1 | 89 | | -0.010920 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.551091 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.551091 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.424051 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.424051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.005080
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4753 %
Double Excitation Contribution : 92.5247 %
||T1||/||T2|| : 0.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.133665 |
| 1 1 | 3 3 | 29 | | -0.075715 |
| 5 5 | 1 2 | 68 | | -0.214832 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.194569 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.194569 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.787575 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.282919 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.282919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.054682
Printed all double excitations greater than 0.192380
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= 0.131258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136717 3.720272
2 0.140398 3.820426
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= 0.140398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136508 3.714574
2 0.140194 3.814862
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= 0.140194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136513 3.714700
2 0.140198 3.814986
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 -199.165314457359301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0507 %
Double Excitation Contribution : 99.9493 %
||T1||/||T2|| : 0.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009484 |
| 3 3 | 1 1 | 47 | | 0.009484 |
| 6 6 | 1 1 | 82 | | 0.010956 |
| 7 7 | 1 1 | 89 | | -0.010956 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.561359 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.561359 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.410585 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.410585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.004503
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0669 %
Double Excitation Contribution : 99.9331 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009699 |
| 3 3 | 1 1 | 47 | | 0.009699 |
| 5 5 | 1 2 | 68 | | 0.011710 |
| 6 6 | 1 1 | 82 | | -0.011159 |
| 7 7 | 1 1 | 89 | | -0.011159 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.549819 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.549819 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.425514 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.425514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.005172
Printed all double excitations greater than 0.199933
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136596 3.716969
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.168916516097937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0507 %
Double Excitation Contribution : 99.9493 %
||T1||/||T2|| : 0.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009484 |
| 3 3 | 1 1 | 47 | | 0.009484 |
| 6 6 | 1 1 | 82 | | 0.010956 |
| 7 7 | 1 1 | 89 | | -0.010956 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.561359 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.561359 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.410585 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.410585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.004503
Printed all double excitations greater than 0.199949
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.007393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8092056620 22.0196061733
2 0.9593677704 26.1057249978
3 0.9779113976 26.6103227621
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.496306952767981
@@ 1 2 -198.346144844402176
@@ 1 3 -198.327601217206450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4878 %
Double Excitation Contribution (+/-): 0.1927 % / 4.3195 %
||T1||/||T2|| : 4.6002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.959367 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.163129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2764 %
Double Excitation Contribution (+/-): 0.4720 % / 3.2516 %
||T1||/||T2|| : 5.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.595469 |
| 3 3 | 1 1 | 47 | | 0.595470 |
| 6 6 | 1 1 | 82 | | 0.310996 |
| 7 7 | 1 1 | 89 | | 0.310996 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.085780 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.085780 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.059398 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.059398 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.044634 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.044634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196241
Printed all double excitations greater than 0.038593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2742 %
Double Excitation Contribution (+/-): 32.5740 % / 62.1518 %
||T1||/||T2|| : 0.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.217851 |
| 5 5 | 1 2 | 68 | | 0.064152 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.397133 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.352033 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.397136 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.352035 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.387023 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.387025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.045931
Printed all double excitations greater than 0.194654
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= 0.977911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809376 22.024254
2 0.959440 26.107702
3 0.978942 26.638360
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= 0.978942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809375 22.024210
2 0.959442 26.107737
3 0.978907 26.637420
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.326605408272741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5014 %
Double Excitation Contribution (+/-): 0.1923 % / 4.3063 %
||T1||/||T2|| : 4.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.959399 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.162870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3085 %
Double Excitation Contribution (+/-): 0.4699 % / 3.2216 %
||T1||/||T2|| : 5.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.595629 |
| 3 3 | 1 1 | 47 | | 0.595629 |
| 6 6 | 1 1 | 82 | | 0.311080 |
| 7 7 | 1 1 | 89 | | 0.311080 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.085277 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.085277 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.059254 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.059254 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.044433 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.044433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196274
Printed all double excitations greater than 0.038427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5193 %
Double Excitation Contribution (+/-): 32.4055 % / 62.0752 %
||T1||/||T2|| : 0.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.223698 |
| 5 5 | 1 2 | 68 | | 0.062786 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.396079 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.351687 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.396081 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.351689 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.387013 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.387015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.046987
Printed all double excitations greater than 0.194402
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= 0.959442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809480 22.027061
2 0.959488 26.109001
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.346024435686047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5095 %
Double Excitation Contribution (+/-): 0.1920 % / 4.2985 %
||T1||/||T2|| : 4.6119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.959425 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.162710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.042382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3288 %
Double Excitation Contribution (+/-): 0.4678 % / 3.2034 %
||T1||/||T2|| : 5.1224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.595729 |
| 3 3 | 1 1 | 47 | | 0.595729 |
| 6 6 | 1 1 | 82 | | 0.311131 |
| 7 7 | 1 1 | 89 | | 0.311131 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.084974 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.084974 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.059159 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.059159 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.044308 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.044308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038321
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.809480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810304 22.049490
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.810304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810303 22.049459
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.495209898892909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5758 %
Double Excitation Contribution (+/-): 0.1898 % / 4.2344 %
||T1||/||T2|| : 4.6479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.959592 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.161361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042067
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.944526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0540636626 1.4711470935
2 0.4957346549 13.4896261616
3 0.9326518691 25.3787483436
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.251448952206914
@@ 2 2 -198.809777959824032
@@ 2 3 -198.372860745682402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9887 %
Double Excitation Contribution : 23.0113 %
||T1||/||T2|| : 1.8291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.873556 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.454173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.175486
Printed all double excitations greater than 0.095940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0323 %
Double Excitation Contribution : 80.9677 %
||T1||/||T2|| : 0.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.092580 |
| 5 6 | 1 1 | 52 | | 0.420053 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.867042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.087252
Printed all double excitations greater than 0.179964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8482 %
Double Excitation Contribution : 32.1518 %
||T1||/||T2|| : 1.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.781546 |
| 5 6 | 2 1 | 53 | | 0.247361 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.348018 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.145336 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.290751 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.226090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.164740
Printed all double excitations greater than 0.113405
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= 0.932652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054148 1.473442
2 0.496204 13.502390
3 0.932763 25.381777
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= 0.932763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054147 1.473420
2 0.496199 13.502267
3 0.932763 25.381759
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.372750113570731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0202 %
Double Excitation Contribution : 22.9798 %
||T1||/||T2|| : 1.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.873736 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.453834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.175522
Printed all double excitations greater than 0.095874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0189 %
Double Excitation Contribution : 80.9811 %
||T1||/||T2|| : 0.4846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.092662 |
| 5 6 | 1 1 | 52 | | 0.419863 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.867066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.087221
Printed all double excitations greater than 0.179979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2189 %
Double Excitation Contribution : 31.7811 %
||T1||/||T2|| : 1.4651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.783356 |
| 5 6 | 2 1 | 53 | | 0.249219 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.344849 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.145393 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.288299 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.225868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.165189
Printed all double excitations greater than 0.112749
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= 0.496199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056951 1.549727
2 0.511036 13.905997
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= 0.511036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056864 1.547335
2 0.510596 13.894030
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= 0.510596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056866 1.547404
2 0.510610 13.894396
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.794902956218550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9761 %
Double Excitation Contribution : 22.0239 %
||T1||/||T2|| : 1.8816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.879171 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.443462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.176608
Printed all double excitations greater than 0.093859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5810 %
Double Excitation Contribution : 81.4190 %
||T1||/||T2|| : 0.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.095254 |
| 5 6 | 1 1 | 52 | | 0.413618 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.868060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.086211
Printed all double excitations greater than 0.180465
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.056866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059305 1.613773
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059293 1.613453
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.246219289107927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7434 %
Double Excitation Contribution : 21.2566 %
||T1||/||T2|| : 1.9247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.883508 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.434955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.177475
Printed all double excitations greater than 0.092210
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.897443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0339229462 0.9230903231
2 0.4164361938 11.3318052688
3 0.8867883714 24.1307390881
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.271589668538269
@@ 2 2 -198.889076420945173
@@ 2 3 -198.418724243321094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0099 %
Double Excitation Contribution (+/-): 0.1359 % / 4.8542 %
||T1||/||T2|| : 4.3635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.968690 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.202689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3634 %
Double Excitation Contribution (+/-): 2.0175 % / 61.6191 %
||T1||/||T2|| : 0.7559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.158326 |
| 5 6 | 1 1 | 52 | | 0.569095 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.760886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.120604
Printed all double excitations greater than 0.159545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3167 %
Double Excitation Contribution (+/-): 0.3351 % / 5.3482 %
||T1||/||T2|| : 4.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.805247 |
| 5 6 | 2 1 | 53 | | -0.533808 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.081086 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.135986 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.081390 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | 0.059805 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.080187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194234
Printed all double excitations greater than 0.047680
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= 0.886788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.033977 0.924561
2 0.416877 11.343802
3 0.886843 24.132227
Converged root to diff. -0.000055 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.418669557828935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0174 %
Double Excitation Contribution (+/-): 0.1359 % / 4.8467 %
||T1||/||T2|| : 4.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.968729 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.202513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194954
Printed all double excitations greater than 0.044644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3511 %
Double Excitation Contribution (+/-): 2.0187 % / 61.6302 %
||T1||/||T2|| : 0.7557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.158491 |
| 5 6 | 1 1 | 52 | | 0.568921 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.760915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.120584
Printed all double excitations greater than 0.159561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3397 %
Double Excitation Contribution (+/-): 0.3346 % / 5.3257 %
||T1||/||T2|| : 4.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.805371 |
| 5 6 | 2 1 | 53 | | -0.533833 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.080763 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.135615 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | -0.081228 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | 0.059661 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.080092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194257
Printed all double excitations greater than 0.047583
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= 0.416877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036146 0.983571
2 0.433500 11.796122
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= 0.433500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036078 0.981723
2 0.432990 11.782253
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= 0.432990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036079 0.981757
2 0.433005 11.782660
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.872507807277856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2797 %
Double Excitation Contribution (+/-): 0.1361 % / 4.5841 %
||T1||/||T2|| : 4.4928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.970090 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.196296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8336 %
Double Excitation Contribution (+/-): 2.0489 % / 62.1175 %
||T1||/||T2|| : 0.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.164403 |
| 5 6 | 1 1 | 52 | | 0.561769 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.762545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.119722
Printed all double excitations greater than 0.160208
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037648 1.024460
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037647 1.024439
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.267865177376081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4477 %
Double Excitation Contribution (+/-): 0.1363 % / 4.4160 %
||T1||/||T2|| : 4.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.970960 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.192212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042672
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.944526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0540636626 1.4711470935
2 0.4957346549 13.4896261616
3 0.9326518691 25.3787483436
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.251448952206914
@@ 3 2 -198.809777959824032
@@ 3 3 -198.372860745682402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9887 %
Double Excitation Contribution : 23.0113 %
||T1||/||T2|| : 1.8291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.873556 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.454173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.175486
Printed all double excitations greater than 0.095940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0323 %
Double Excitation Contribution : 80.9677 %
||T1||/||T2|| : 0.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.092580 |
| 5 7 | 1 1 | 55 | | 0.420053 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.867042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.087252
Printed all double excitations greater than 0.179964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8482 %
Double Excitation Contribution : 32.1518 %
||T1||/||T2|| : 1.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.781546 |
| 5 7 | 2 1 | 56 | | 0.247361 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.348018 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.145336 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.290751 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.226090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.164740
Printed all double excitations greater than 0.113405
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= 0.932652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054148 1.473442
2 0.496204 13.502390
3 0.932763 25.381777
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= 0.932763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054147 1.473420
2 0.496199 13.502267
3 0.932763 25.381759
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.372750113570731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0202 %
Double Excitation Contribution : 22.9798 %
||T1||/||T2|| : 1.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.873736 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.453834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.175522
Printed all double excitations greater than 0.095874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0189 %
Double Excitation Contribution : 80.9811 %
||T1||/||T2|| : 0.4846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.092662 |
| 5 7 | 1 1 | 55 | | 0.419863 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.867066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.087221
Printed all double excitations greater than 0.179979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2189 %
Double Excitation Contribution : 31.7811 %
||T1||/||T2|| : 1.4651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.783356 |
| 5 7 | 2 1 | 56 | | 0.249219 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.344849 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.145393 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.288299 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.225868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.165189
Printed all double excitations greater than 0.112749
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= 0.496199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056951 1.549727
2 0.511036 13.905997
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= 0.511036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056864 1.547335
2 0.510596 13.894030
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= 0.510596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056866 1.547404
2 0.510610 13.894396
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.794902956218550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9761 %
Double Excitation Contribution : 22.0239 %
||T1||/||T2|| : 1.8816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.879171 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.443462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.176608
Printed all double excitations greater than 0.093859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5810 %
Double Excitation Contribution : 81.4190 %
||T1||/||T2|| : 0.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.095254 |
| 5 7 | 1 1 | 55 | | 0.413618 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.868060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.086211
Printed all double excitations greater than 0.180465
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.056866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059305 1.613773
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059293 1.613453
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.246219289107927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7434 %
Double Excitation Contribution : 21.2566 %
||T1||/||T2|| : 1.9247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.883508 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.434955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.177475
Printed all double excitations greater than 0.092210
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.897443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0339229462 0.9230903231
2 0.4164361938 11.3318052688
3 0.8867883714 24.1307390881
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.271589668538240
@@ 3 2 -198.889076420945173
@@ 3 3 -198.418724243321094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0099 %
Double Excitation Contribution (+/-): 0.1359 % / 4.8542 %
||T1||/||T2|| : 4.3635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.968690 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.202689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194946
Printed all double excitations greater than 0.044677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3634 %
Double Excitation Contribution (+/-): 2.0175 % / 61.6191 %
||T1||/||T2|| : 0.7559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.158326 |
| 5 7 | 1 1 | 55 | | 0.569095 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.760886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.120604
Printed all double excitations greater than 0.159545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3167 %
Double Excitation Contribution (+/-): 0.3351 % / 5.3482 %
||T1||/||T2|| : 4.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.805247 |
| 5 7 | 2 1 | 56 | | -0.533808 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.081086 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.135986 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | 0.059805 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.081390 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.080187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194234
Printed all double excitations greater than 0.047680
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= 0.886788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.033977 0.924561
2 0.416877 11.343802
3 0.886843 24.132227
Converged root to diff. -0.000055 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.418669557828935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0174 %
Double Excitation Contribution (+/-): 0.1359 % / 4.8467 %
||T1||/||T2|| : 4.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.968729 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.202513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194954
Printed all double excitations greater than 0.044644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3511 %
Double Excitation Contribution (+/-): 2.0187 % / 61.6302 %
||T1||/||T2|| : 0.7557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.158491 |
| 5 7 | 1 1 | 55 | | 0.568921 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.760915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.120584
Printed all double excitations greater than 0.159561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3397 %
Double Excitation Contribution (+/-): 0.3346 % / 5.3257 %
||T1||/||T2|| : 4.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.805371 |
| 5 7 | 2 1 | 56 | | -0.533833 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.080763 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.135615 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | 0.059661 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | -0.081228 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.080092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194257
Printed all double excitations greater than 0.047583
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= 0.416877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036146 0.983571
2 0.433500 11.796122
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= 0.433500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036078 0.981723
2 0.432990 11.782253
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= 0.432990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036079 0.981757
2 0.433005 11.782660
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.872507807277856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2797 %
Double Excitation Contribution (+/-): 0.1361 % / 4.5841 %
||T1||/||T2|| : 4.4928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.970090 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.196296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8336 %
Double Excitation Contribution (+/-): 2.0489 % / 62.1175 %
||T1||/||T2|| : 0.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.164403 |
| 5 7 | 1 1 | 55 | | 0.561769 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.762545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.119722
Printed all double excitations greater than 0.160208
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037648 1.024460
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037647 1.024439
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.267865177376081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4477 %
Double Excitation Contribution (+/-): 0.1363 % / 4.4160 %
||T1||/||T2|| : 4.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.970960 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.192212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195395
Printed all double excitations greater than 0.042672
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.045966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1109563786 3.0192766493
2 0.4786966721 13.0259990646
3 0.9865252155 26.8447166723
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.194556236136179
@@ 4 2 -198.826815942656197
@@ 4 3 -198.318987399240939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0224 %
Double Excitation Contribution : 99.9776 %
||T1||/||T2|| : 0.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006137 |
| 3 2 | 1 1 | 10 | | -0.006137 |
| 6 7 | 1 1 | 37 | | 0.007241 |
| 6 7 | 4 1 | 40 | | -0.003177 |
| 7 6 | 1 1 | 30 | | 0.007241 |
| 7 6 | 4 1 | 33 | | -0.003177 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.810785 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.570853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.002994
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0427 %
Double Excitation Contribution : 99.9573 %
||T1||/||T2|| : 0.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.011336 |
| 3 2 | 1 1 | 10 | | -0.011336 |
| 6 7 | 1 1 | 37 | | -0.007139 |
| 7 6 | 1 1 | 30 | | -0.007139 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.564609 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.803108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.004130
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1757 %
Double Excitation Contribution : 99.8243 %
||T1||/||T2|| : 0.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.027673 |
| 3 2 | 1 1 | 10 | | 0.027673 |
| 6 7 | 1 1 | 37 | | -0.009575 |
| 7 6 | 1 1 | 30 | | 0.009576 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.476925 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.476925 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.500305 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.500305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.008384
Printed all double excitations greater than 0.199824
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= 0.986525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113009 3.075125
2 0.484639 13.187709
3 0.988596 26.901076
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= 0.988596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112938 3.073211
2 0.484438 13.182227
3 0.988525 26.899144
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.316987242548635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006184 |
| 3 2 | 1 1 | 10 | | -0.006184 |
| 6 7 | 1 1 | 37 | | 0.007291 |
| 6 7 | 4 1 | 40 | | -0.003175 |
| 7 6 | 1 1 | 30 | | 0.007291 |
| 7 6 | 4 1 | 33 | | -0.003175 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.809720 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.572317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.003012
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0447 %
Double Excitation Contribution : 99.9553 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.011631 |
| 3 2 | 1 1 | 10 | | -0.011631 |
| 6 7 | 1 1 | 37 | | -0.007362 |
| 7 6 | 1 1 | 30 | | -0.007362 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.565695 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.801718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.004229
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1916 %
Double Excitation Contribution : 99.8084 %
||T1||/||T2|| : 0.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.028918 |
| 3 2 | 1 1 | 10 | | 0.028918 |
| 6 7 | 1 1 | 37 | | -0.010030 |
| 7 6 | 1 1 | 30 | | 0.010030 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.477298 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.477298 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.499794 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.499794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.008754
Printed all double excitations greater than 0.199808
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= 0.484438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128033 3.483947
2 0.524615 14.275495
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= 0.524615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126959 3.454735
2 0.521946 14.202873
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= 0.521946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127031 3.456693
2 0.522126 14.207763
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= 0.522126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127026 3.456561
2 0.522114 14.207431
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.783399104801759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0246 %
Double Excitation Contribution : 99.9754 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006548 |
| 3 2 | 1 1 | 10 | | -0.006548 |
| 6 7 | 1 1 | 37 | | 0.007615 |
| 6 7 | 4 1 | 40 | | -0.003167 |
| 7 6 | 1 1 | 30 | | 0.007615 |
| 7 6 | 4 1 | 33 | | -0.003167 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.803413 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.580834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.003136
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0594 %
Double Excitation Contribution : 99.9406 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.013542 |
| 3 2 | 1 1 | 10 | | -0.013542 |
| 6 7 | 1 1 | 37 | | -0.008809 |
| 7 6 | 1 1 | 30 | | -0.008809 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.571676 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.793232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.004875
Printed all double excitations greater than 0.199941
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136814 3.722891
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136590 3.716801
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136595 3.716941
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.168917546308649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0258 %
Double Excitation Contribution : 99.9742 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006760 |
| 3 2 | 1 1 | 10 | | -0.006760 |
| 6 7 | 1 1 | 37 | | 0.007809 |
| 7 6 | 1 1 | 30 | | 0.007809 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.800085 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.585243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003209
Printed all double excitations greater than 0.199974
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.013593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1055151361 2.8712129083
2 0.3932424232 10.7006706661
3 0.9760978771 26.5609743601
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.199997478663278
@@ 4 2 -198.912270191532144
@@ 4 3 -198.329414737666269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0866 %
Double Excitation Contribution (+/-): 0.0632 % / 99.8502 %
||T1||/||T2|| : 0.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011205 |
| 3 2 | 1 1 | 10 | | -0.011205 |
| 6 7 | 1 1 | 37 | | -0.014785 |
| 6 7 | 4 1 | 40 | | 0.006599 |
| 7 6 | 1 1 | 30 | | 0.014785 |
| 7 6 | 4 1 | 33 | | -0.006599 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.846160 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.515352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.005887
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1356 %
Double Excitation Contribution (+/-): 0.0824 % / 99.7820 %
||T1||/||T2|| : 0.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.020838 |
| 3 2 | 1 1 | 10 | | -0.020838 |
| 6 7 | 1 1 | 37 | | 0.010931 |
| 7 6 | 1 1 | 30 | | -0.010931 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.508801 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.839434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.007365
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0638 %
Double Excitation Contribution (+/-): 34.5876 % / 65.3486 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.015256 |
| 2 3 | 2 1 | 18 | | 0.007133 |
| 3 2 | 1 1 | 10 | | -0.015253 |
| 3 2 | 2 1 | 11 | | 0.007133 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.409263 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.362169 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.409263 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.362181 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.393371 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.393358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.005050
Printed all double excitations greater than 0.199936
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= 0.976098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106898 2.908849
2 0.397043 10.804093
3 0.977427 26.597133
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= 0.977427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106850 2.907531
2 0.396910 10.800471
3 0.977380 26.595866
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.328132506757271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0873 %
Double Excitation Contribution (+/-): 0.0631 % / 99.8496 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.011269 |
| 3 2 | 1 1 | 10 | | -0.011269 |
| 6 7 | 1 1 | 37 | | -0.014854 |
| 6 7 | 4 1 | 40 | | 0.006593 |
| 7 6 | 1 1 | 30 | | 0.014854 |
| 7 6 | 4 1 | 33 | | -0.006593 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.844962 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.517276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.005910
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1396 %
Double Excitation Contribution (+/-): 0.0824 % / 99.7779 %
||T1||/||T2|| : 0.0374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.021161 |
| 3 2 | 1 1 | 10 | | -0.021161 |
| 6 7 | 1 1 | 37 | | 0.011198 |
| 7 6 | 1 1 | 30 | | -0.011198 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.510475 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.838016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.007473
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0662 %
Double Excitation Contribution (+/-): 34.5010 % / 65.4328 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.015641 |
| 2 3 | 2 1 | 18 | | 0.007135 |
| 3 2 | 1 1 | 10 | | -0.015640 |
| 3 2 | 2 1 | 11 | | 0.007135 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.408721 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.362737 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.408720 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.362757 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.393562 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.393541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.005145
Printed all double excitations greater than 0.199934
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= 0.396910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124898 3.398647
2 0.443088 12.057051
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= 0.443088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123651 3.364719
2 0.440097 11.975635
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= 0.440097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123733 3.366936
2 0.440293 11.980984
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= 0.440293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123727 3.366790
2 0.440280 11.980631
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.865232513471653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0957 %
Double Excitation Contribution (+/-): 0.0615 % / 99.8428 %
||T1||/||T2|| : 0.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.012068 |
| 3 2 | 1 1 | 10 | | -0.012068 |
| 6 7 | 1 1 | 37 | | -0.015608 |
| 6 7 | 4 1 | 40 | | 0.006540 |
| 7 6 | 1 1 | 30 | | 0.015608 |
| 7 6 | 4 1 | 33 | | -0.006540 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.832453 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.536747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.006188
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1911 %
Double Excitation Contribution (+/-): 0.0831 % / 99.7258 %
||T1||/||T2|| : 0.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.024879 |
| 3 2 | 1 1 | 10 | | -0.024879 |
| 6 7 | 1 1 | 37 | | 0.014253 |
| 7 6 | 1 1 | 30 | | -0.014253 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.527009 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.822889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.008743
Printed all double excitations greater than 0.199809
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131771 3.585668
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131580 3.580461
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131584 3.580585
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.173928522412865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0993 %
Double Excitation Contribution (+/-): 0.0609 % / 99.8398 %
||T1||/||T2|| : 0.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.012398 |
| 3 2 | 1 1 | 10 | | -0.012398 |
| 6 7 | 1 1 | 37 | | -0.015922 |
| 6 7 | 4 1 | 40 | | 0.006524 |
| 7 6 | 1 1 | 30 | | 0.015922 |
| 7 6 | 4 1 | 33 | | -0.006524 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.827927 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.543541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.006304
Printed all double excitations greater than 0.199901
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.938522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4209855065 11.4555983653
2 0.5626961119 15.3117400948
3 0.8981299405 24.4393588816
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.884527108216901
@@ 5 2 -198.742816502841634
@@ 5 3 -198.407382674253711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5809 %
Double Excitation Contribution : 15.4191 %
||T1||/||T2|| : 2.3421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.890605 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.086818 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.078770 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.239349 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.239349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.183936
Printed all double excitations greater than 0.078534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2049 %
Double Excitation Contribution : 87.7951 %
||T1||/||T2|| : 0.3728
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 | | 0.115243 |
| 5 1 | 1 3 | 29 | | 0.322079 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.634916 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.634916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.069871
Printed all double excitations greater than 0.187398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6855 %
Double Excitation Contribution : 40.3145 %
||T1||/||T2|| : 1.2168
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 | | 0.751067 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.564965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.154513
Printed all double excitations greater than 0.126987
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= 0.898130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422458 11.495658
2 0.565793 15.396003
3 0.898703 24.454946
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= 0.898703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422439 11.495144
2 0.565749 15.394825
3 0.898695 24.454735
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.406817629229550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8269 %
Double Excitation Contribution : 15.1731 %
||T1||/||T2|| : 2.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.891533 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.087539 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.079480 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.236432 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.236432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.184203
Printed all double excitations greater than 0.077905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8838 %
Double Excitation Contribution : 88.1162 %
||T1||/||T2|| : 0.3672
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 | | 0.116030 |
| 5 1 | 1 3 | 29 | | 0.316921 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.635965 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.635965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.068946
Printed all double excitations greater than 0.187740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8087 %
Double Excitation Contribution : 40.1913 %
||T1||/||T2|| : 1.2199
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 | | 0.751553 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.563945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.154672
Printed all double excitations greater than 0.126793
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= 0.565749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432400 11.766206
2 0.587860 15.996490
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= 0.587860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431838 11.750913
2 0.586555 15.960966
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= 0.586555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431869 11.751751
2 0.586633 15.963088
Converged root to diff. -0.000078 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.718879924381554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3178 %
Double Excitation Contribution : 13.6822 %
||T1||/||T2|| : 2.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.896882 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.092048 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.083954 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.217807 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.217807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.185815
Printed all double excitations greater than 0.073979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9889 %
Double Excitation Contribution : 90.0111 %
||T1||/||T2|| : 0.3331
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 | | 0.121616 |
| 5 1 | 1 3 | 29 | | 0.284240 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.641922 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.641923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.063211
Printed all double excitations greater than 0.189748
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435574 11.852576
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435491 11.850316
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.870021498149725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8483 %
Double Excitation Contribution : 13.1517 %
||T1||/||T2|| : 2.5697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.898634 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.093710 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.085663 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.210719 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.210719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.186385
Printed all double excitations greater than 0.072531
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.895919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0779678818 2.1216139890
2 0.1263588733 3.4383998501
3 0.1276796050 3.4743387871
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.227544732909649
@@ 5 2 -199.179153741446015
@@ 5 3 -199.177833009770069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4282 %
Double Excitation Contribution (+/-): 0.1060 % / 0.4658 %
||T1||/||T2|| : 13.1870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.989874 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.019043 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.019043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0980 %
Double Excitation Contribution (+/-): 0.0614 % / 99.8406 %
||T1||/||T2|| : 0.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.015858 |
| 3 7 | 1 1 | 90 | | 0.015858 |
| 6 2 | 1 1 | 43 | | 0.012176 |
| 7 3 | 1 1 | 50 | | -0.012173 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700843 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.006260
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 3.4743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1176 %
Double Excitation Contribution (+/-): 0.0618 % / 98.8206 %
||T1||/||T2|| : 0.1063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.100260 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697237 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.021144
Printed all double excitations greater than 0.198879
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= 0.127680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078932 2.147844
2 0.146203 3.978388
3 0.147436 4.011947
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= 0.147436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078916 2.147405
2 0.145766 3.966507
3 0.147001 4.000110
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= 0.147001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078916 2.147414
2 0.145776 3.966769
3 0.147011 4.000370
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.158501701407033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4688 %
Double Excitation Contribution (+/-): 0.1050 % / 0.4262 %
||T1||/||T2|| : 13.6839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.990021 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003393 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009188 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.007612 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.013732 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006185 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003262 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004666 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008160 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008160 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003398 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003472 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.008933 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003108 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003108 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.007391 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003571 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005309 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005309 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007289 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004599 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003632 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003632 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011474 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002996 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002996 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012348 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004327 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003322 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003322 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003196 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.003939 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003462 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003420 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003959 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004229 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005294 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003310 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003893 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003312 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004144 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007663 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004144 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007663 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003959 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003661 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004229 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005294 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003310 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003893 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003312 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.003916 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012450 |
| 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | -0.003020 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006133 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.005027 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006605 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.003112 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003246 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006133 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.005027 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006605 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003246 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.003112 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005524 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003488 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003602 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006399 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.008319 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003620 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003247 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003628 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.004579 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003078 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003797 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004374 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007485 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006399 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.008319 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003628 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.004579 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003078 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003797 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003620 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003247 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004374 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007485 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | 0.003284 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003284 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002997 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007918 |
| 2 2 5 1 | 7 4 2 3 | 52 18 | (-) 10328 | 0.003253 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003253 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003253 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004533 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003967 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008713 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003305 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004053 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003528 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003788 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013689 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003501 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003075 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003760 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003425 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003284 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | -0.003284 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003253 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002997 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007918 |
| 4 3 6 1 | 3 4 1 3 | 55 18 | (-) 14955 | 0.003253 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003253 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004533 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003967 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008713 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003305 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004053 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003528 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003788 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013689 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003501 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003075 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003760 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1094 %
Double Excitation Contribution (+/-): 0.0596 % / 99.8311 %
||T1||/||T2|| : 0.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.017071 |
| 3 7 | 1 1 | 90 | | 0.017071 |
| 6 2 | 1 1 | 43 | | 0.012833 |
| 7 3 | 1 1 | 50 | | -0.012833 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700712 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.006614
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6686 %
Double Excitation Contribution (+/-): 0.0597 % / 99.2717 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.016372 |
| 3 7 | 1 1 | 90 | | 0.016372 |
| 5 1 | 1 3 | 29 | | 0.074096 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.698716 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.016353
Printed all double excitations greater than 0.199330
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= 0.145776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078917 2.147441
2 0.145803 3.967506
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.159709435842132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4688 %
Double Excitation Contribution (+/-): 0.1050 % / 0.4262 %
||T1||/||T2|| : 13.6839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.990021 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003393 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009188 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.007612 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.013732 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006185 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003262 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004666 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008160 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008160 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003398 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003472 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.008933 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003108 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003108 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.007391 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003571 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005309 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005309 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007289 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004599 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003632 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003632 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011474 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002996 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002996 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012348 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004327 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003322 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003322 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003196 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.003939 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003462 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003420 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003959 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004229 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005294 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003310 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003893 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003312 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004144 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007663 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004144 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007663 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003959 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003661 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004229 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005294 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003310 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003893 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003312 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.003916 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012450 |
| 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | -0.003020 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006133 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.005027 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006605 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.003112 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003246 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006133 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.005027 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006605 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003246 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.003112 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005524 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003488 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003602 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006399 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.008319 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003620 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003247 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003628 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.004579 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003078 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003797 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004374 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007485 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006399 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.008319 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003628 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.004579 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003078 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003797 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003620 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003247 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004374 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007485 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | 0.003284 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003284 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002997 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007918 |
| 2 2 5 1 | 7 4 2 3 | 52 18 | (-) 10328 | 0.003253 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003253 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003253 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004533 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003967 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008713 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003305 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004053 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003528 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003788 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013689 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003501 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003075 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003760 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003425 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003284 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | -0.003284 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003253 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002997 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007918 |
| 4 3 6 1 | 3 4 1 3 | 55 18 | (-) 14955 | 0.003253 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003253 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004533 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003967 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008713 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003305 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004053 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003528 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003788 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013689 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003501 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003075 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003760 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1094 %
Double Excitation Contribution (+/-): 0.0596 % / 99.8311 %
||T1||/||T2|| : 0.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.017071 |
| 3 7 | 1 1 | 90 | | 0.017071 |
| 6 2 | 1 1 | 43 | | 0.012833 |
| 7 3 | 1 1 | 50 | | -0.012833 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700712 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.006614
Printed all double excitations greater than 0.199891
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.078917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078982 2.149207
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.226530712232488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4692 %
Double Excitation Contribution (+/-): 0.1049 % / 0.4259 %
||T1||/||T2|| : 13.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.990022 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003394 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009183 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.007607 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.013728 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006184 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003261 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004665 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008157 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008157 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003398 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003474 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.008932 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003100 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003100 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.007383 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003568 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005306 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005306 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007286 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004597 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003632 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003632 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011469 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002996 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002996 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012345 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004327 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003322 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003322 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003196 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.003936 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003459 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003417 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003955 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004226 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005290 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003308 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003891 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003311 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004143 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007662 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004143 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007662 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003955 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003659 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004226 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005290 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003308 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003891 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003311 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.003918 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012443 |
| 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | -0.003020 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006132 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.005025 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006606 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.003112 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003247 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006132 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.005025 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006606 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003247 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.003112 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005524 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003488 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003604 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006394 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.008317 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003619 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003246 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003627 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.004581 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003078 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003800 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004371 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007483 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006394 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.008317 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003627 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.004581 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003078 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003800 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003619 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003246 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004371 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007483 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | 0.003284 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003284 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002996 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007911 |
| 2 2 5 1 | 7 4 2 3 | 52 18 | (-) 10328 | 0.003253 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003252 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003252 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004532 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003966 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008704 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003305 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004052 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003528 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003788 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013667 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003494 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003071 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003759 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003423 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003284 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | -0.003284 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003252 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002996 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007911 |
| 4 3 6 1 | 3 4 1 3 | 55 18 | (-) 14955 | 0.003253 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003252 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004532 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003966 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008704 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003305 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004052 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003528 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003788 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013667 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003494 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003071 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003759 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002914
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.895107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0792093064 2.1553948706
2 0.4672884306 12.7155650216
3 0.8887692341 24.1846411039
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.226303308317654
@@ 6 2 -198.838224184169860
@@ 6 3 -198.416743380629754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0151 %
Double Excitation Contribution : 33.9849 %
||T1||/||T2|| : 1.3937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.808899 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.561881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.162499
Printed all double excitations greater than 0.116593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4595 %
Double Excitation Contribution : 70.5405 %
||T1||/||T2|| : 0.6462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.528675 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.803988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.108553
Printed all double excitations greater than 0.167977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8480 %
Double Excitation Contribution : 15.1520 %
||T1||/||T2|| : 2.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.903368 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.201828 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.174930 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.160310 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.101478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.184226
Printed all double excitations greater than 0.077851
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= 0.888769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079276 2.157199
2 0.467516 12.721752
3 0.888786 24.185085
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.416727051147262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0428 %
Double Excitation Contribution : 33.9572 %
||T1||/||T2|| : 1.3946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.809069 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.561636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.162533
Printed all double excitations greater than 0.116546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4439 %
Double Excitation Contribution : 70.5561 %
||T1||/||T2|| : 0.6460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.528516 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.804064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.108525
Printed all double excitations greater than 0.167995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8862 %
Double Excitation Contribution : 15.1138 %
||T1||/||T2|| : 2.3699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.903553 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.201647 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.174562 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.159916 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.101382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.184267
Printed all double excitations greater than 0.077753
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= 0.467516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083138 2.262292
2 0.480760 13.082141
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= 0.480760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083027 2.259276
2 0.480395 13.072207
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= 0.480395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083030 2.259359
2 0.480405 13.072487
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.825107536747055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5800 %
Double Excitation Contribution : 32.4200 %
||T1||/||T2|| : 1.4438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.818493 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.547927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.164414
Printed all double excitations greater than 0.113877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5775 %
Double Excitation Contribution : 71.4225 %
||T1||/||T2|| : 0.6326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.519538 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.808036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.106916
Printed all double excitations greater than 0.169024
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086061 2.341839
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086040 2.341263
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.219472768908673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7116 %
Double Excitation Contribution : 31.2884 %
||T1||/||T2|| : 1.4819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.825359 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.537613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.165785
Printed all double excitations greater than 0.111872
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.865320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0759563495 2.0668774105
2 0.3758773601 10.2281432608
3 0.8595578376 23.3897585694
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.229556265218065
@@ 6 2 -198.929635254684825
@@ 6 3 -198.445954777166435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1973 %
Double Excitation Contribution (+/-): 0.1047 % / 8.6980 %
||T1||/||T2|| : 3.2187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.949489 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.282770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9672 %
Double Excitation Contribution (+/-): 1.3476 % / 44.6852 %
||T1||/||T2|| : 1.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.154317 |
| 5 2 | 1 1 | 22 | | 0.707567 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.641807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.146925
Printed all double excitations greater than 0.135695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1757 %
Double Excitation Contribution (+/-): 0.5038 % / 3.3204 %
||T1||/||T2|| : 5.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.932034 |
| 5 2 | 2 1 | 23 | | 0.288001 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.092125 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.055739 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.059808 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | (-) 8591 | 0.042682 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.048766 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.082181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039111
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= 0.859558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076000 2.068055
2 0.376104 10.234318
3 0.859565 23.389955
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.445947560732606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2082 %
Double Excitation Contribution (+/-): 0.1047 % / 8.6871 %
||T1||/||T2|| : 3.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.949547 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.282578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.191006
Printed all double excitations greater than 0.059302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9465 %
Double Excitation Contribution (+/-): 1.3483 % / 44.7053 %
||T1||/||T2|| : 1.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.154406 |
| 5 2 | 1 1 | 22 | | 0.707395 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.641943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.146896
Printed all double excitations greater than 0.135726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1779 %
Double Excitation Contribution (+/-): 0.5034 % / 3.3187 %
||T1||/||T2|| : 5.0163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.932062 |
| 5 2 | 2 1 | 23 | | 0.287949 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.092089 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.055729 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.059799 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | (-) 8591 | 0.042673 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.048739 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.082163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039100
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= 0.376104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079396 2.160469
2 0.392368 10.676879
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= 0.392368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079293 2.157661
2 0.391896 10.664040
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= 0.391896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079295 2.157714
2 0.391909 10.664399
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.913603134350012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9075 %
Double Excitation Contribution (+/-): 0.1050 % / 7.9876 %
||T1||/||T2|| : 3.3700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.953238 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.270167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.6001 %
Double Excitation Contribution (+/-): 1.3813 % / 46.0187 %
||T1||/||T2|| : 1.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | -0.161049 |
| 5 2 | 1 1 | 22 | | 0.695694 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.650519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.145052
Printed all double excitations greater than 0.137695
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081138 2.207868
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081137 2.207856
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 -199.224375384970017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2455 %
Double Excitation Contribution (+/-): 0.1052 % / 7.6493 %
||T1||/||T2|| : 3.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.955012 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.263956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.192089
Printed all double excitations greater than 0.055694
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.895107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0792093064 2.1553948706
2 0.4672884306 12.7155650216
3 0.8887692341 24.1846411039
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.226303308317654
@@ 7 2 -198.838224184169832
@@ 7 3 -198.416743380629754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0151 %
Double Excitation Contribution : 33.9849 %
||T1||/||T2|| : 1.3937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.808899 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.561881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.162499
Printed all double excitations greater than 0.116593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4595 %
Double Excitation Contribution : 70.5405 %
||T1||/||T2|| : 0.6462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.528675 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.803988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.108553
Printed all double excitations greater than 0.167977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8480 %
Double Excitation Contribution : 15.1520 %
||T1||/||T2|| : 2.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.903368 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.201828 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.174930 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.160310 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.101478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.184226
Printed all double excitations greater than 0.077851
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= 0.888769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079276 2.157199
2 0.467516 12.721752
3 0.888786 24.185085
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.416727051147234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0428 %
Double Excitation Contribution : 33.9572 %
||T1||/||T2|| : 1.3946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.809069 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.561636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.162533
Printed all double excitations greater than 0.116546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4439 %
Double Excitation Contribution : 70.5561 %
||T1||/||T2|| : 0.6460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.528516 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.804064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.108525
Printed all double excitations greater than 0.167995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8862 %
Double Excitation Contribution : 15.1138 %
||T1||/||T2|| : 2.3699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.903553 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.201647 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.174562 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.159916 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.101382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.184267
Printed all double excitations greater than 0.077753
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= 0.467516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083138 2.262292
2 0.480760 13.082141
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= 0.480760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083027 2.259276
2 0.480395 13.072207
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= 0.480395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083030 2.259359
2 0.480405 13.072487
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.825107536747026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5800 %
Double Excitation Contribution : 32.4200 %
||T1||/||T2|| : 1.4438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.818493 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.547927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.164414
Printed all double excitations greater than 0.113877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5775 %
Double Excitation Contribution : 71.4225 %
||T1||/||T2|| : 0.6326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.519538 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.808036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.106916
Printed all double excitations greater than 0.169024
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086061 2.341839
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086040 2.341263
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.219472768908673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7116 %
Double Excitation Contribution : 31.2884 %
||T1||/||T2|| : 1.4819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.825359 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.537613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.165785
Printed all double excitations greater than 0.111872
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.865320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0759563495 2.0668774105
2 0.3758773601 10.2281432608
3 0.8595578376 23.3897585694
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.229556265218065
@@ 7 2 -198.929635254684797
@@ 7 3 -198.445954777166435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1973 %
Double Excitation Contribution (+/-): 0.1047 % / 8.6980 %
||T1||/||T2|| : 3.2187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.949489 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.282770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9672 %
Double Excitation Contribution (+/-): 1.3476 % / 44.6852 %
||T1||/||T2|| : 1.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.154317 |
| 5 3 | 1 1 | 25 | | 0.707567 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.641807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.146925
Printed all double excitations greater than 0.135695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1757 %
Double Excitation Contribution (+/-): 0.5038 % / 3.3204 %
||T1||/||T2|| : 5.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.932034 |
| 5 3 | 2 1 | 26 | | 0.288001 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.092125 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.055739 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.059808 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | (-) 11800 | 0.042682 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.048766 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.082181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039111
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= 0.859558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076000 2.068055
2 0.376104 10.234318
3 0.859565 23.389955
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.445947560732606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2082 %
Double Excitation Contribution (+/-): 0.1047 % / 8.6871 %
||T1||/||T2|| : 3.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.949547 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.282578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.191006
Printed all double excitations greater than 0.059302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9465 %
Double Excitation Contribution (+/-): 1.3483 % / 44.7053 %
||T1||/||T2|| : 1.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.154406 |
| 5 3 | 1 1 | 25 | | 0.707395 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.641943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.146896
Printed all double excitations greater than 0.135726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1779 %
Double Excitation Contribution (+/-): 0.5034 % / 3.3187 %
||T1||/||T2|| : 5.0163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.932062 |
| 5 3 | 2 1 | 26 | | 0.287949 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.092089 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.055729 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.059799 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | (-) 11800 | 0.042673 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.048739 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.082163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039100
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= 0.376104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079396 2.160469
2 0.392368 10.676879
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= 0.392368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079293 2.157661
2 0.391896 10.664040
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= 0.391896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079295 2.157714
2 0.391909 10.664399
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.913603134350012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9075 %
Double Excitation Contribution (+/-): 0.1050 % / 7.9876 %
||T1||/||T2|| : 3.3700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.953238 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.270167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.6001 %
Double Excitation Contribution (+/-): 1.3813 % / 46.0187 %
||T1||/||T2|| : 1.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | -0.161049 |
| 5 3 | 1 1 | 25 | | 0.695694 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.650519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.145052
Printed all double excitations greater than 0.137695
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081138 2.207868
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081137 2.207856
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 -199.224375384970017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2455 %
Double Excitation Contribution (+/-): 0.1052 % / 7.6493 %
||T1||/||T2|| : 3.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.955012 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.263956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.192089
Printed all double excitations greater than 0.055694
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.000388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1214664486 3.3052702006
2 0.4716200729 12.8334350040
3 0.9966563481 27.1203988127
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.184046166192388
@@ 8 2 -198.833892541890492
@@ 8 3 -198.308856266687002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.007836 |
| 3 6 | 1 1 | 30 | | 0.007836 |
| 6 3 | 1 1 | 17 | | 0.006046 |
| 7 2 | 1 1 | 10 | | -0.006046 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701350 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.003098
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0434 %
Double Excitation Contribution : 99.9566 %
||T1||/||T2|| : 0.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.010750 |
| 3 6 | 1 1 | 30 | | -0.010750 |
| 6 3 | 1 1 | 17 | | -0.008215 |
| 7 2 | 1 1 | 10 | | -0.008215 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693633 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.004169
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0446 %
Double Excitation Contribution : 9.9554 %
||T1||/||T2|| : 3.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.659563 |
| 3 6 | 1 1 | 30 | | -0.659561 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.148775 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.148775 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.079055 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.064671 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.079055 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.064672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189784
Printed all double excitations greater than 0.063104
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= 0.996656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121587 3.308541
2 0.471995 12.843632
3 0.996662 27.120543
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.308850967085760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.007841 |
| 3 6 | 1 1 | 30 | | 0.007841 |
| 6 3 | 1 1 | 17 | | 0.006046 |
| 7 2 | 1 1 | 10 | | -0.006046 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701350 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.003099
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0435 %
Double Excitation Contribution : 99.9565 %
||T1||/||T2|| : 0.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.010759 |
| 3 6 | 1 1 | 30 | | -0.010759 |
| 6 3 | 1 1 | 17 | | -0.008230 |
| 7 2 | 1 1 | 10 | | -0.008230 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693610 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.004173
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0508 %
Double Excitation Contribution : 9.9492 %
||T1||/||T2|| : 3.0085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.659589 |
| 3 6 | 1 1 | 30 | | -0.659587 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.148711 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.148711 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.079042 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.064636 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.079042 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.064638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.189790
Printed all double excitations greater than 0.063085
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= 0.471995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136530 3.715177
2 0.514583 14.002519
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= 0.514583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135444 3.685614
2 0.511726 13.924771
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= 0.511726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135517 3.687615
2 0.511920 13.930063
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= 0.511920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135512 3.687479
2 0.511907 13.929700
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.793605542752971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0262 %
Double Excitation Contribution : 99.9738 %
||T1||/||T2|| : 0.0162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.008314 |
| 3 6 | 1 1 | 30 | | 0.008314 |
| 6 3 | 1 1 | 17 | | 0.006294 |
| 7 2 | 1 1 | 10 | | -0.006294 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701248 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.003235
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0594 %
Double Excitation Contribution : 99.9406 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.013029 |
| 3 6 | 1 1 | 30 | | -0.013029 |
| 6 3 | 1 1 | 17 | | -0.009553 |
| 7 2 | 1 1 | 10 | | -0.009553 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691055 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.004876
Printed all double excitations greater than 0.199941
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144485 3.931650
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144287 3.926236
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144291 3.926357
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 -199.161221661685573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0275 %
Double Excitation Contribution : 99.9725 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.008582 |
| 3 6 | 1 1 | 30 | | 0.008582 |
| 6 3 | 1 1 | 17 | | 0.006451 |
| 7 2 | 1 1 | 10 | | -0.006451 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701197 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.003316
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.973582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1239461593 3.3727465632
2 0.3808120874 10.3624240223
3 0.9508678899 25.8744314856
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.181566455418050
@@ 8 2 -198.924700527348591
@@ 8 3 -198.354644724837158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0964 %
Double Excitation Contribution (+/-): 0.0617 % / 99.8418 %
||T1||/||T2|| : 0.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.015684 |
| 3 6 | 1 1 | 30 | | -0.015684 |
| 6 3 | 1 1 | 17 | | 0.012084 |
| 7 2 | 1 1 | 10 | | 0.012084 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700880 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.006211
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1294 %
Double Excitation Contribution (+/-): 0.0842 % / 99.7864 %
||T1||/||T2|| : 0.0360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.017898 |
| 3 6 | 1 1 | 30 | | 0.017898 |
| 6 3 | 1 1 | 17 | | -0.014213 |
| 7 2 | 1 1 | 10 | | 0.014213 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693485 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.693485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.007196
Printed all double excitations greater than 0.199871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0131 %
Double Excitation Contribution (+/-): 1.5308 % / 91.4561 %
||T1||/||T2|| : 0.2746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.179964 |
| 3 6 | 1 1 | 30 | | -0.179964 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | 0.364700 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.549245 |
| 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | 0.364700 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.549246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.052965
Printed all double excitations greater than 0.192859
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= 0.950868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124662 3.392216
2 0.383148 10.426000
3 0.951719 25.897596
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= 0.951719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124635 3.391493
2 0.383061 10.423630
3 0.951690 25.896793
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.353822965940310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0969 %
Double Excitation Contribution (+/-): 0.0617 % / 99.8414 %
||T1||/||T2|| : 0.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.015735 |
| 3 6 | 1 1 | 30 | | -0.015735 |
| 6 3 | 1 1 | 17 | | 0.012118 |
| 7 2 | 1 1 | 10 | | 0.012118 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700876 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.006227
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1318 %
Double Excitation Contribution (+/-): 0.0842 % / 99.7840 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.018114 |
| 3 6 | 1 1 | 30 | | 0.018114 |
| 6 3 | 1 1 | 17 | | -0.014341 |
| 7 2 | 1 1 | 10 | | 0.014341 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693338 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.693338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.007261
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6025 %
Double Excitation Contribution (+/-): 1.5167 % / 90.8808 %
||T1||/||T2|| : 0.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.187414 |
| 3 6 | 1 1 | 30 | | -0.187414 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | 0.364189 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.546965 |
| 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | 0.364189 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.546965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.055145
Printed all double excitations greater than 0.192247
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= 0.383061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140299 3.817728
2 0.429322 11.682440
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= 0.429322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139164 3.786856
2 0.426250 11.598864
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= 0.426250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139240 3.788920
2 0.426457 11.604491
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= 0.426457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139235 3.788781
2 0.426443 11.604110
Converged root to diff. 0.000014 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.879069410131336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1057 %
Double Excitation Contribution (+/-): 0.0601 % / 99.8342 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.016695 |
| 3 6 | 1 1 | 30 | | -0.016695 |
| 6 3 | 1 1 | 17 | | 0.012626 |
| 7 2 | 1 1 | 10 | | 0.012626 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700757 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.006504
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1825 %
Double Excitation Contribution (+/-): 0.0849 % / 99.7326 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.022262 |
| 3 6 | 1 1 | 30 | | 0.022262 |
| 6 3 | 1 1 | 17 | | -0.016838 |
| 7 2 | 1 1 | 10 | | 0.016838 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690513 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.690513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.008544
Printed all double excitations greater than 0.199817
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145948 3.971457
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145800 3.967423
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145803 3.967512
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.159709227938578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1095 %
Double Excitation Contribution (+/-): 0.0596 % / 99.8309 %
||T1||/||T2|| : 0.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.017077 |
| 3 6 | 1 1 | 30 | | -0.017077 |
| 6 3 | 1 1 | 17 | | 0.012844 |
| 7 2 | 1 1 | 10 | | 0.012844 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700712 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.006618
Printed all double excitations greater than 0.199890
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6740565528
Total MP2 energy: -199.2714244009
Total CC2 energy: -199.2870469282
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8756211 | 23.82686 | 192176.617 | 76.18 |
| ^1Ag | 2 | 1.0091554 | 27.46051 | 221484.003 | 90.12 |
| ^1Ag | 3 | 1.0096104 | 27.47290 | 221583.877 | 84.90 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8267786 | 22.49779 | 181456.918 | 98.25 |
| ^3Ag | 2 | 0.9559557 | 26.01288 | 209808.016 | 97.62 |
| ^3Ag | 3 | 0.9898773 | 26.93593 | 217252.944 | 96.42 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0780168 | 2.12294 | 17122.699 | 92.31 |
| ^1B3u | 2 | 0.8950387 | 24.35524 | 196438.289 | 86.88 |
| ^1B3u | 3 | 0.9433717 | 25.67045 | 207046.157 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0435175 | 1.18417 | 9550.994 | 98.11 |
| ^3B3u | 2 | 0.8774876 | 23.87765 | 192586.275 | 95.90 |
| ^3B3u | 3 | 0.9154376 | 24.91033 | 200915.335 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0780168 | 2.12294 | 17122.699 | 92.31 |
| ^1B2u | 2 | 0.8950387 | 24.35524 | 196438.289 | 86.88 |
| ^1B2u | 3 | 0.9433717 | 25.67045 | 207046.157 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0435175 | 1.18417 | 9550.994 | 98.11 |
| ^3B2u | 2 | 0.8774876 | 23.87765 | 192586.275 | 95.90 |
| ^3B2u | 3 | 0.9154376 | 24.91033 | 200915.335 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0079029 | 27.42643 | 221209.115 | 90.12 |
| ^1B1g | 2 | 1.0091541 | 27.46048 | 221483.722 | 89.57 |
| ^1B1g | 3 | 1.1162423 | 30.37450 | 244986.875 | 93.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9898759 | 26.93589 | 217252.652 | 96.42 |
| ^3B1g | 2 | 1.0078156 | 27.42406 | 221189.953 | 95.45 |
| ^3B1g | 3 | 1.0956621 | 29.81448 | 240470.034 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4633053 | 12.60718 | 101683.750 | 96.62 |
| ^1B1u | 2 | 0.9639636 | 26.23078 | 211565.562 | 91.42 |
| ^1B1u | 3 | 0.9721320 | 26.45306 | 213358.317 | 85.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0813208 | 2.21285 | 17847.852 | 99.54 |
| ^3B1u | 2 | 0.9064437 | 24.66559 | 198941.394 | 97.85 |
| ^3B1u | 3 | 0.9273495 | 25.23446 | 203529.693 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1285999 | 3.49938 | 28224.425 | 90.89 |
| ^1B2g | 2 | 0.8517054 | 23.17608 | 186927.735 | 90.35 |
| ^1B2g | 3 | 0.9810221 | 26.69497 | 215309.468 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1030271 | 2.80351 | 22611.844 | 97.90 |
| ^3B2g | 2 | 0.8332286 | 22.67330 | 182872.534 | 96.41 |
| ^3B2g | 3 | 0.9638677 | 26.22818 | 211544.515 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1285999 | 3.49938 | 28224.425 | 90.89 |
| ^1B3g | 2 | 0.8517054 | 23.17608 | 186927.735 | 90.35 |
| ^1B3g | 3 | 0.9810221 | 26.69497 | 215309.468 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1030271 | 2.80351 | 22611.844 | 97.90 |
| ^3B3g | 2 | 0.8332286 | 22.67330 | 182872.534 | 96.41 |
| ^3B3g | 3 | 0.9638677 | 26.22818 | 211544.515 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9629035 | 26.20194 | 211332.892 | 91.66 |
| ^1Au | 2 | 0.9639633 | 26.23078 | 211565.483 | 91.42 |
| ^1Au | 3 | 1.1609575 | 31.59126 | 254800.727 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9446718 | 25.70583 | 207331.494 | 96.78 |
| ^3Au | 2 | 0.9633552 | 26.21423 | 211432.029 | 96.25 |
| ^3Au | 3 | 1.1418150 | 31.07037 | 250599.423 | 95.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4114258262
2 ^1Ag -198.2778915496
3 ^1Ag -198.2774364896
1 ^3Ag -198.4602683665
2 ^3Ag -198.3310912596
3 ^3Ag -198.2971696727
1 ^1B3u -199.2090301692
2 ^1B3u -198.3920082183
3 ^1B3u -198.3436752167
1 ^3B3u -199.2435293991
2 ^3B3u -198.4095592845
3 ^3B3u -198.3716092952
1 ^1B2u -199.2090301692
2 ^1B2u -198.3920082183
3 ^1B2u -198.3436752167
1 ^3B2u -199.2435293991
2 ^3B2u -198.4095592845
3 ^3B2u -198.3716092952
1 ^1B1g -198.2791440313
2 ^1B1g -198.2778928264
3 ^1B1g -198.1708045810
1 ^3B1g -198.2971710030
2 ^3B1g -198.2792313391
3 ^3B1g -198.1913848245
1 ^1B1u -198.8237416684
2 ^1B1u -198.3230832912
3 ^1B1u -198.3149148982
1 ^3B1u -199.2057261310
2 ^3B1u -198.3806032310
3 ^3B1u -198.3596974030
1 ^1B2g -199.1584469833
2 ^1B2g -198.4353414895
3 ^1B2g -198.3060247989
1 ^3B2g -199.1840197845
2 ^3B2g -198.4538183468
3 ^3B2g -198.3231791871
1 ^1B3g -199.1584469833
2 ^1B3g -198.4353414895
3 ^1B3g -198.3060247989
1 ^3B3g -199.1840197845
2 ^3B3g -198.4538183468
3 ^3B3g -198.3231791871
1 ^1Au -198.3241434120
2 ^1Au -198.3230836491
3 ^1Au -198.1260893841
1 ^3Au -198.3423751238
2 ^3Au -198.3236917118
3 ^3Au -198.1452319305
Total SCF energy: -198.6740565528
Total RSTAR energy: -199.2870469282
Total CCSD energy: -199.2750260450
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2621402 | 7.13320 | 57533.119 | 0.08 |
| ^1Ag | 2 | 0.2644530 | 7.19613 | 58040.733 | 0.10 |
| ^1Ag | 3 | 0.6268357 | 17.05707 | 137574.537 | 13.97 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8132976 | 22.13095 | 178498.186 | 97.04 |
| ^3Ag | 2 | 0.9648708 | 26.25547 | 211764.669 | 98.31 |
| ^3Ag | 3 | 1.0073931 | 27.41256 | 221097.236 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0662839 | 1.80368 | 14547.640 | 85.78 |
| ^1B3u | 2 | 0.6320348 | 17.19854 | 138715.608 | 13.54 |
| ^1B3u | 3 | 0.9445259 | 25.70186 | 207299.474 | 93.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0379002 | 1.03132 | 8318.130 | 97.06 |
| ^3B3u | 2 | 0.5600449 | 15.23960 | 122915.645 | 28.06 |
| ^3B3u | 3 | 0.8974429 | 24.42066 | 196965.957 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0662839 | 1.80368 | 14547.640 | 85.78 |
| ^1B2u | 2 | 0.6320348 | 17.19854 | 138715.608 | 13.54 |
| ^1B2u | 3 | 0.9445259 | 25.70186 | 207299.474 | 93.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0379002 | 1.03132 | 8318.130 | 97.06 |
| ^3B2u | 2 | 0.5600449 | 15.23960 | 122915.645 | 28.06 |
| ^3B2u | 3 | 0.8974429 | 24.42066 | 196965.957 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2621398 | 7.13319 | 57533.031 | 0.04 |
| ^1B1g | 2 | 0.7519093 | 20.46049 | 165025.025 | 0.26 |
| ^1B1g | 3 | 1.0459659 | 28.46218 | 229562.973 | 93.39 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2589081 | 7.04525 | 56823.770 | 0.15 |
| ^3B1g | 2 | 0.6681880 | 18.18232 | 146650.321 | 0.74 |
| ^3B1g | 3 | 1.0135933 | 27.58128 | 222458.005 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4625574 | 12.58683 | 101519.606 | 92.75 |
| ^1B1u | 2 | 0.7820768 | 21.28139 | 171646.019 | 7.60 |
| ^1B1u | 3 | 0.9385224 | 25.53849 | 205981.856 | 67.14 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0618887 | 1.68408 | 13582.991 | 99.53 |
| ^3B1u | 2 | 0.2706605 | 7.36505 | 59403.105 | 0.25 |
| ^3B1u | 3 | 0.8959195 | 24.37921 | 196631.595 | 96.22 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1038596 | 2.82616 | 22794.552 | 80.12 |
| ^1B2g | 2 | 0.5926556 | 16.12698 | 130072.865 | 19.65 |
| ^1B2g | 3 | 0.8951073 | 24.35711 | 196453.351 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0904057 | 2.46006 | 19841.756 | 95.82 |
| ^3B2g | 2 | 0.5119405 | 13.93061 | 112357.943 | 38.81 |
| ^3B2g | 3 | 0.8653204 | 23.54657 | 189915.872 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1038596 | 2.82616 | 22794.552 | 80.12 |
| ^1B3g | 2 | 0.5926556 | 16.12698 | 130072.865 | 19.65 |
| ^1B3g | 3 | 0.8951073 | 24.35711 | 196453.351 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0904057 | 2.46006 | 19841.756 | 95.82 |
| ^3B3g | 2 | 0.5119405 | 13.93061 | 112357.943 | 38.81 |
| ^3B3g | 3 | 0.8653204 | 23.54657 | 189915.872 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2681402 | 7.29647 | 58849.970 | 0.04 |
| ^1Au | 2 | 0.7435018 | 20.23171 | 163179.791 | 0.29 |
| ^1Au | 3 | 1.0003881 | 27.22195 | 219559.814 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2696490 | 7.33752 | 59181.107 | 0.17 |
| ^3Au | 2 | 0.6576801 | 17.89639 | 144344.095 | 0.76 |
| ^3Au | 3 | 0.9735817 | 26.49251 | 213676.493 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0128858644
2 ^1Ag -199.0105730054
3 ^1Ag -198.6481903275
1 ^3Ag -198.4617284588
2 ^3Ag -198.3101552094
3 ^3Ag -198.2676329068
1 ^1B3u -199.2087421191
2 ^1B3u -198.6429912245
3 ^1B3u -198.3305001356
1 ^3B3u -199.2371258566
2 ^3B3u -198.7149811514
3 ^3B3u -198.3775831044
1 ^1B2u -199.2087421191
2 ^1B2u -198.6429912245
3 ^1B2u -198.3305001356
1 ^3B2u -199.2371258566
2 ^3B2u -198.7149811514
3 ^3B2u -198.3775831044
1 ^1B1g -199.0128862662
2 ^1B1g -198.5231167008
3 ^1B1g -198.2290601699
1 ^3B1g -199.0161178983
2 ^3B1g -198.6068380108
3 ^3B1g -198.2614327839
1 ^1B1u -198.8124686793
2 ^1B1u -198.4929492308
3 ^1B1u -198.3365036428
1 ^3B1u -199.2131373834
2 ^3B1u -199.0043655795
3 ^3B1u -198.3791065702
1 ^1B2g -199.1711664238
2 ^1B2g -198.6823704599
3 ^1B2g -198.3799187100
1 ^3B2g -199.1846203499
2 ^3B2g -198.7630855820
3 ^3B2g -198.4097056547
1 ^1B3g -199.1711664238
2 ^1B3g -198.6823704599
3 ^1B3g -198.3799187100
1 ^3B3g -199.1846203499
2 ^3B3g -198.7630855820
3 ^3B3g -198.4097056547
1 ^1Au -199.0068858506
2 ^1Au -198.5315242052
3 ^1Au -198.2746379169
1 ^3Au -199.0053770768
2 ^3Au -198.6173459503
3 ^3Au -198.3014442996
Total SCF energy: -198.6740565528
Total RSTAR energy: -199.2750260450
Total CC3 energy: -199.3055126148
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1365961 | 3.71697 | 29979.378 | 0.05 |
| ^1Ag | 2 | 0.1401982 | 3.81499 | 30769.939 | 0.07 |
| ^1Ag | 3 | 0.5095449 | 13.86542 | 111832.172 | 7.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8103027 | 22.04946 | 177840.888 | 95.58 |
| ^3Ag | 2 | 0.9594882 | 26.10900 | 210583.312 | 96.33 |
| ^3Ag | 3 | 0.9789072 | 26.63742 | 214845.296 | 5.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0592933 | 1.61345 | 13013.381 | 78.74 |
| ^1B3u | 2 | 0.5106097 | 13.89440 | 112065.866 | 18.58 |
| ^1B3u | 3 | 0.9327625 | 25.38176 | 204717.704 | 68.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0376474 | 1.02444 | 8262.657 | 95.45 |
| ^3B3u | 2 | 0.4330048 | 11.78266 | 95033.570 | 35.83 |
| ^3B3u | 3 | 0.8868431 | 24.13223 | 194639.551 | 94.34 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0592933 | 1.61345 | 13013.381 | 78.74 |
| ^1B2u | 2 | 0.5106097 | 13.89440 | 112065.866 | 18.58 |
| ^1B2u | 3 | 0.9327625 | 25.38176 | 204717.704 | 68.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0376474 | 1.02444 | 8262.657 | 95.45 |
| ^3B2u | 2 | 0.4330048 | 11.78266 | 95033.570 | 35.83 |
| ^3B2u | 3 | 0.8868431 | 24.13223 | 194639.551 | 94.34 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1365951 | 3.71694 | 29979.152 | 0.03 |
| ^1B1g | 2 | 0.5221135 | 14.20743 | 114590.669 | 0.06 |
| ^1B1g | 3 | 0.9885254 | 26.89914 | 216956.240 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1315841 | 3.58059 | 28879.370 | 0.10 |
| ^3B1g | 2 | 0.4402801 | 11.98063 | 96630.312 | 0.19 |
| ^3B1g | 3 | 0.9773801 | 26.59587 | 214510.137 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4354911 | 11.85032 | 95579.251 | 86.85 |
| ^1B1u | 2 | 0.5866327 | 15.96309 | 128750.992 | 9.99 |
| ^1B1u | 3 | 0.8986950 | 24.45473 | 197240.749 | 59.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0789819 | 2.14921 | 17334.524 | 99.47 |
| ^3B1u | 2 | 0.1458032 | 3.96751 | 32000.099 | 0.11 |
| ^3B1u | 3 | 0.1470109 | 4.00037 | 32265.166 | 0.67 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0860398 | 2.34126 | 18883.563 | 68.71 |
| ^1B2g | 2 | 0.4804051 | 13.07249 | 105436.726 | 28.58 |
| ^1B2g | 3 | 0.8887856 | 24.18509 | 195065.882 | 84.89 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0811372 | 2.20786 | 17807.563 | 92.25 |
| ^3B2g | 2 | 0.3919095 | 10.66440 | 86014.188 | 52.60 |
| ^3B2g | 3 | 0.8595651 | 23.38995 | 188652.722 | 96.18 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0860398 | 2.34126 | 18883.563 | 68.71 |
| ^1B3g | 2 | 0.4804051 | 13.07249 | 105436.726 | 28.58 |
| ^1B3g | 3 | 0.8887856 | 24.18509 | 195065.882 | 84.89 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0811372 | 2.20786 | 17807.563 | 92.25 |
| ^3B3g | 2 | 0.3919095 | 10.66440 | 86014.188 | 52.60 |
| ^3B3g | 3 | 0.8595651 | 23.38995 | 188652.722 | 96.18 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1442910 | 3.92636 | 31668.203 | 0.03 |
| ^1Au | 2 | 0.5119071 | 13.92970 | 112350.615 | 0.06 |
| ^1Au | 3 | 0.9966616 | 27.12054 | 218741.946 | 90.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1458034 | 3.96751 | 32000.144 | 0.11 |
| ^3Au | 2 | 0.4264432 | 11.60411 | 93593.464 | 0.18 |
| ^3Au | 3 | 0.9516896 | 25.89679 | 208871.733 | 7.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1689165161
2 ^1Ag -199.1653144574
3 ^1Ag -198.7959677441
1 ^3Ag -198.4952098989
2 ^3Ag -198.3460244357
3 ^3Ag -198.3266054083
1 ^1B3u -199.2462192891
2 ^1B3u -198.7949029562
3 ^1B3u -198.3727501136
1 ^3B3u -199.2678651774
2 ^3B3u -198.8725078073
3 ^3B3u -198.4186695578
1 ^1B2u -199.2462192891
2 ^1B2u -198.7949029562
3 ^1B2u -198.3727501136
1 ^3B2u -199.2678651774
2 ^3B2u -198.8725078073
3 ^3B2u -198.4186695578
1 ^1B1g -199.1689175463
2 ^1B1g -198.7833991048
3 ^1B1g -198.3169872425
1 ^3B1g -199.1739285224
2 ^3B1g -198.8652325135
3 ^3B1g -198.3281325068
1 ^1B1u -198.8700214981
2 ^1B1u -198.7188799244
3 ^1B1u -198.4068176292
1 ^3B1u -199.2265307122
2 ^3B1u -199.1597094358
3 ^3B1u -199.1585017014
1 ^1B2g -199.2194727689
2 ^1B2g -198.8251075367
3 ^1B2g -198.4167270511
1 ^3B2g -199.2243753850
2 ^3B2g -198.9136031344
3 ^3B2g -198.4459475607
1 ^1B3g -199.2194727689
2 ^1B3g -198.8251075367
3 ^1B3g -198.4167270511
1 ^3B3g -199.2243753850
2 ^3B3g -198.9136031344
3 ^3B3g -198.4459475607
1 ^1Au -199.1612216617
2 ^1Au -198.7936055428
3 ^1Au -198.3088509671
1 ^3Au -199.1597092279
2 ^3Au -198.8790694101
3 ^3Au -198.3538229659
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 27772.980 5465.553
Date and time (Linux) : Wed Oct 9 12:40:07 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 42 minutes 54 seconds
Total wall time used in DALTON: 1 hour 31 minutes 6 seconds
Date and time (Linux) : Wed Oct 9 12:40:07 2019
Host name : nazare014.cluster
Reference in New Issue View Git Blame Copy Permalink