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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:07:29 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 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.85000000 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 0.8500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
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: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.687537 0.000000 1.000000 0.000000
IC 7.687537 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65740.04 MHz ( 2.192852 cm-1)
@ Nuclear repulsion energy : 47.647058823529 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.425206 -2.147688 -0.704411
Huckel EHT eigenvalues for symmetry : 2
-0.907639
Huckel EHT eigenvalues for symmetry : 3
-0.907639
Huckel EHT eigenvalues for symmetry : 5
-26.417360 -1.310324 -0.365411
Huckel EHT eigenvalues for symmetry : 6
-0.552361
Huckel EHT eigenvalues for symmetry : 7
-0.552361
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:07:29 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 -197.618221922 4.63D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981226
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.189784326 1.10D+00 -5.72D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975273
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.229433491 3.08D-01 -3.96D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985281
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.232899495 6.14D-02 -3.47D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982110
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.233088757 6.25D-03 -1.89D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982653
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.233090564 6.23D-04 -1.81D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982599
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.233090583 7.33D-05 -1.90D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982603
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.233090583 5.19D-06 -3.28D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982603
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.233090583 5.85D-07 -1.62D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.233090582943 5.85D-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 -26.37335671 -2.36310920 -0.97849277 0.69089089 0.82682172
1.86171042 2.76033538 3.40823596 4.67603376 6.56530504
7.81996248 8.68796548 9.16198269 11.58485624 14.09922961
22.04967828
2 B3u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245
6.95673192 8.81157389 9.50793922
3 B2u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245
6.95673192 8.81157389 9.50793922
4 B1g 1.86171042 6.56530504 8.68796548
5 B1u -26.37094428 -1.29646290 0.58103719 1.20301340 1.47130538
2.59111451 3.12487864 3.75162798 7.67768102 7.92406622
8.72901711 9.03735759 10.85548621 15.13761203 22.19223946
27.44395281
6 B2g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830
8.70718051 9.62916952 11.18520131
7 B3g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830
8.70718051 9.62916952 11.18520131
8 Au 2.59111451 8.72901711 9.03735759
E(LUMO) : 0.58103719 au (symmetry 5)
- E(HOMO) : -0.45833756 au (symmetry 6)
------------------------------------------
gap : 1.03937476 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.137 0.027
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.233090582943
@ Nuclear repulsion: 47.647058823529
@ Electronic energy: -245.880149406473
@ Final gradient norm: 0.000000585060
Date and time (Linux) : Wed Oct 9 10:07:29 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 0.7034 -0.0195 0.0107 0.0413 0.0325 -0.0000 -0.2374
2 F :s -0.0105 0.5938 0.2915 -0.1688 0.0770 -0.0000 -1.1555
3 F :s 0.0049 -0.0042 -0.0164 -0.5101 0.0150 0.0000 0.6409
4 F :s 0.0008 -0.1181 0.1840 1.9375 0.1946 -0.0000 -0.9125
5 F :pz -0.0065 -0.3384 0.6741 -0.1501 -0.0809 0.0000 0.4752
6 F :pz 0.0041 0.0546 -0.0358 -0.0909 -0.7196 -0.0000 -1.1569
7 F :pz 0.0022 0.0949 -0.0936 -0.0371 1.2610 0.0000 0.6677
8 F :dxx 0.0007 -0.0032 0.0027 -0.0487 -0.0092 -0.0010 0.0820
9 F :dyy 0.0007 -0.0032 0.0027 -0.0487 -0.0092 0.0010 0.0820
10 F :dzz 0.0011 0.0130 -0.0142 -0.0587 0.0218 0.0000 0.0785
11 F :dxx 0.0016 -0.0069 -0.0031 -0.3663 0.0234 0.3105 0.7136
12 F :dyy 0.0016 -0.0069 -0.0031 -0.3663 0.0234 -0.3105 0.7136
13 F :dzz 0.0011 0.0137 -0.0266 -0.3865 0.0042 0.0000 0.0887
14 F :fxxz -0.0001 0.0005 -0.0025 -0.0014 0.0529 -0.0070 0.0674
15 F :fyyz -0.0001 0.0005 -0.0025 -0.0014 0.0529 0.0070 0.0674
16 F :fzzz 0.0000 -0.0059 0.0039 0.0086 0.0488 -0.0000 0.0796
Orbital 8 9 10 11 12 13
1 F :s 0.6288 0.2935 -0.0000 -0.2193 0.0000 -0.1320
2 F :s 2.7752 1.1915 -0.0000 -0.9463 0.0000 -0.3988
3 F :s -0.6883 0.0407 0.0000 0.3266 -0.0000 0.3469
4 F :s 0.1769 -0.6198 -0.0000 -0.0916 0.0000 -0.0925
5 F :pz 0.9868 -2.1346 0.0000 0.7511 -0.0000 -0.0273
6 F :pz -1.7560 3.3482 0.0000 -0.8041 -0.0000 3.5301
7 F :pz 0.1923 0.4211 -0.0000 0.0455 -0.0000 -0.5284
8 F :dxx -0.1075 -0.0243 -0.0404 -0.1264 0.4056 0.0898
9 F :dyy -0.1075 -0.0243 0.0404 -0.1264 -0.4056 0.0898
10 F :dzz -0.0974 -0.0259 0.0000 0.4538 -0.0000 -0.0907
11 F :dxx -0.4561 0.1008 0.0734 0.3336 -0.1755 0.0841
12 F :dyy -0.4561 0.1008 -0.0734 0.3336 0.1755 0.0841
13 F :dzz -0.8181 -0.4421 0.0000 -0.0448 -0.0000 0.0178
14 F :fxxz 0.1175 -0.1946 0.3142 0.1300 0.0301 -0.5884
15 F :fyyz 0.1175 -0.1946 -0.3142 0.1300 -0.0301 -0.5884
16 F :fzzz 0.1185 -0.2997 -0.0000 -0.0357 0.0000 -0.5612
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188
2 F :px -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329
3 F :px -0.0835 0.8215 -0.1451 0.2526 0.1776 0.0000 -0.3844
4 F :dxz -0.0160 0.0107 0.0161 0.0209 -0.3700 -0.0000 -0.1323
5 F :dxz -0.0302 0.0380 0.6160 0.0786 0.2465 0.0000 0.0813
6 F :fxxx -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560
7 F :fxyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560
8 F :fxzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408
Orbital 8
1 F :px -0.1076
2 F :px 0.2066
3 F :px 0.0364
4 F :dxz 0.7534
5 F :dxz -0.3808
6 F :fxxx -0.1136
7 F :fxyy -0.1136
8 F :fxzz 0.2148
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188
2 F :py -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329
3 F :py -0.0835 0.8215 -0.1451 0.2526 0.1776 -0.0000 -0.3844
4 F :dyz -0.0160 0.0107 0.0161 0.0209 -0.3700 0.0000 -0.1323
5 F :dyz -0.0302 0.0380 0.6160 0.0786 0.2465 -0.0000 0.0813
6 F :fxxy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560
7 F :fyyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560
8 F :fyzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408
Orbital 8
1 F :py -0.1076
2 F :py 0.2066
3 F :py 0.0364
4 F :dyz 0.7534
5 F :dyz -0.3808
6 F :fxxy -0.1136
7 F :fyyy -0.1136
8 F :fyzz 0.2148
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0019 -0.0809 0.8112
2 F :dxy 0.6209 0.1469 -0.3511
3 F :fxyz -0.0141 0.6285 0.0602
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7025 0.0044 -0.0361 0.0364 0.0465 -0.0000 0.1280
2 F :s -0.0143 0.6812 -0.4346 -0.0234 0.5912 -0.0000 0.3080
3 F :s 0.0048 -0.0003 0.0592 0.4641 0.8645 -0.0000 0.7894
4 F :s -0.0016 0.1088 -4.2771 -4.5368 -11.6118 0.0000 -0.7471
5 F :pz -0.0061 0.2701 0.0882 0.7003 -0.5123 -0.0000 -1.0955
6 F :pz 0.0094 -0.0281 0.1575 0.3016 0.6279 0.0000 -0.7408
7 F :pz 0.0034 -0.0585 2.6123 0.8208 4.1379 -0.0000 -0.2266
8 F :dxx 0.0008 0.0021 0.0012 0.0332 0.0747 -0.0028 0.0648
9 F :dyy 0.0008 0.0021 0.0012 0.0332 0.0747 0.0028 0.0648
10 F :dzz 0.0010 -0.0030 0.0096 0.0437 0.0492 -0.0000 0.0565
11 F :dxx 0.0017 0.0057 0.0797 0.3042 0.7279 0.4214 0.3600
12 F :dyy 0.0017 0.0057 0.0797 0.3042 0.7279 -0.4214 0.3600
13 F :dzz 0.0001 -0.0073 -0.1200 0.4725 0.2656 -0.0000 1.5179
14 F :fxxz -0.0002 0.0003 0.0048 -0.0230 -0.0326 0.0001 -0.0462
15 F :fyyz -0.0002 0.0003 0.0048 -0.0230 -0.0326 -0.0001 -0.0462
16 F :fzzz -0.0003 0.0018 0.0254 -0.0238 0.0303 -0.0000 -0.0960
Orbital 8 9 10 11 12
1 F :s 0.4407 -0.1714 -0.1350 0.0000 0.0000
2 F :s 2.2331 -0.7831 -0.6446 0.0000 -0.0000
3 F :s -1.3259 -1.0462 0.1642 0.0000 0.0000
4 F :s 8.0062 0.3669 -1.3753 -0.0000 -0.0000
5 F :pz -0.3997 -2.1358 0.9728 0.0000 0.0000
6 F :pz 0.3983 4.7748 -2.3516 -0.0000 -0.0000
7 F :pz -2.3456 1.0991 0.4251 -0.0000 0.0000
8 F :dxx -0.1379 -0.1156 -0.0826 0.2808 0.3066
9 F :dyy -0.1379 -0.1156 -0.0826 -0.2808 -0.3066
10 F :dzz -0.1243 0.0062 0.0890 -0.0000 0.0000
11 F :dxx -1.2845 -0.3622 0.3125 -0.0833 -0.2722
12 F :dyy -1.2845 -0.3622 0.3125 0.0833 0.2722
13 F :dzz -0.7709 -1.7005 -0.1437 0.0000 0.0000
14 F :fxxz -0.0296 0.0969 0.0408 -0.3057 0.3107
15 F :fyyz -0.0296 0.0969 0.0408 0.3057 -0.3107
16 F :fzzz -0.0378 0.0196 0.5530 0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7750 -0.2392 -0.8690 2.5134 -0.0000 -0.1757 -0.6521
2 F :px 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675
3 F :px 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786
4 F :dxz 0.0035 0.0140 -0.0194 -0.0135 -0.0000 0.6021 0.4678
5 F :dxz 0.0021 -0.0704 1.2992 0.8599 0.0000 -0.8859 -1.0390
6 F :fxxx 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092
7 F :fxyy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092
8 F :fxzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137
Orbital 8
1 F :px 0.7064
2 F :px -1.7304
3 F :px -0.3227
4 F :dxz 0.3927
5 F :dxz 1.0699
6 F :fxxx 0.2102
7 F :fxyy 0.2102
8 F :fxzz -0.7182
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7750 -0.2392 -0.8690 2.5134 0.0000 -0.1757 -0.6521
2 F :py 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675
3 F :py 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786
4 F :dyz 0.0035 0.0140 -0.0194 -0.0135 0.0000 0.6021 0.4678
5 F :dyz 0.0021 -0.0704 1.2992 0.8599 -0.0000 -0.8859 -1.0390
6 F :fxxy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092
7 F :fyyy 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092
8 F :fyzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137
Orbital 8
1 F :py 0.7064
2 F :py -1.7304
3 F :py -0.3227
4 F :dyz 0.3927
5 F :dyz 1.0699
6 F :fxxy 0.2102
7 F :fyyy 0.2102
8 F :fyzz -0.7182
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0055 -0.5616 -0.6131
2 F :dxy 0.8429 0.1666 0.5445
3 F :fxyz 0.0002 0.6115 -0.6214
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:07:29 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -198.7454221374944154
Iter. 1: Coupled cluster CC2 energy : -198.7453933875647465
Iter. 2: Coupled cluster CC2 energy : -198.7473434895829030
Iter. 3: Coupled cluster CC2 energy : -198.7474823749342647
Iter. 4: Coupled cluster CC2 energy : -198.7474534557284471
Iter. 5: Coupled cluster CC2 energy : -198.7474528386966881
Iter. 6: Coupled cluster CC2 energy : -198.7474531749029438
Iter. 7: Coupled cluster CC2 energy : -198.7474532140179235
Iter. 8: Coupled cluster CC2 energy : -198.7474532074040496
CC2 energy converged to within 0.10D-07 is -198.747453207404
Final 2-norm of the CC vector function: 4.76015386D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2330905829
Total MP2 energy: -198.7454221375
Total CC2 energy: -198.7474532074
+--------------------------------------------+
! 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. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9888757212 26.9086771864
2 1.0828122502 29.4648201679
3 1.2282577134 33.4225925473
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.758577486169202
@@ 1 2 -197.664640957187828
@@ 1 3 -197.519195494037973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7788 %
Double Excitation Contribution : 2.2212 %
||T1||/||T2|| : 6.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.695756 |
| 7 7 | 1 1 | 89 | | 0.695756 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.029933 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.029933 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.039967 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.039967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0416 %
Double Excitation Contribution : 2.9584 %
||T1||/||T2|| : 5.7273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.659270 |
| 7 7 | 1 1 | 89 | | 0.659270 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.040489 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.065825 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.034400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0939 %
Double Excitation Contribution : 2.9061 %
||T1||/||T2|| : 5.7802
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 | | 0.950903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.034665 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.046668 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.046668 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.043112 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.034640 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.034640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034094
--------------------------
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. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9231019932 25.1188830027
2 0.9616332204 26.1673710281
3 1.1641863381 31.6791217379
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.824351214176659
@@ 1 2 -197.785819987050616
@@ 1 3 -197.583266869308744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.3014 % / 0.3396 %
||T1||/||T2|| : 12.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.676058 |
| 7 7 | 1 1 | 89 | | 0.676058 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.026725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2116 %
Double Excitation Contribution (+/-): 0.2386 % / 0.5497 %
||T1||/||T2|| : 11.2180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.696049 |
| 7 7 | 1 1 | 89 | | -0.696049 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.031879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.3145 % / 0.6394 %
||T1||/||T2|| : 10.1900
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 | | 0.954766 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022825 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022825 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.026721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019533
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6242270159 16.9860811649
2 1.0347874713 28.1579994564
3 1.2538794979 34.1197967692
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.123226191465221
@@ 2 2 -197.712665736134312
@@ 2 3 -197.493573709545444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9966 %
Double Excitation Contribution : 3.0034 %
||T1||/||T2|| : 5.6829
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 | | 0.975426 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.045690 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.061386 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.038102 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.053870 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039410 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | 0.035065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8102 %
Double Excitation Contribution : 2.1898 %
||T1||/||T2|| : 6.6833
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 | | 0.944813 |
| 5 6 | 3 1 | 54 | | -0.237012 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.034957 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.030019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8799 %
Double Excitation Contribution : 4.1201 %
||T1||/||T2|| : 4.8240
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 | | -0.961925 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.054917 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.047131 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.053454 |
| 6 1 1 5 | 3 6 1 2 | 3 75 | 14419 | 0.042774 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.041599 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.056087 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.045186 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.056544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040596
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5922945467 16.1171544751
2 0.9793603709 26.6497513314
3 1.2157190870 33.0813991664
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.155158660726329
@@ 2 2 -197.768092836548533
@@ 2 3 -197.531734120453763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.3183 % / 0.6680 %
||T1||/||T2|| : 10.0195
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 | | 0.973335 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029978 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.024162 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2737 %
Double Excitation Contribution (+/-): 0.2235 % / 0.5028 %
||T1||/||T2|| : 11.6912
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 | | 0.939004 |
| 5 6 | 3 1 | 54 | | -0.245076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | 0.004452 |
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | 0.006448 |
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.008325 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.004916 |
| 4 1 3 1 | 3 9 1 3 | 37 35 | (+) 2349 | 0.003662 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006612 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004452 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006448 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.007611 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.005720 |
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | 0.005984 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005685 |
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.005049 |
| 2 5 1 5 | 6 7 1 2 | 6 74 | (+) 4970 | -0.004613 |
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | -0.005580 |
| 2 5 1 5 | 3 7 2 2 | 10 74 | (+) 4974 | 0.003741 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | (+) 4980 | 0.007482 |
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.010112 |
| 2 5 1 5 | 4 7 3 2 | 18 74 | (+) 4982 | 0.005118 |
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.003788 |
| 2 5 1 5 | 3 9 3 2 | 17 76 | (-) 5117 | 0.003793 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.003566 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | 0.005370 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | -0.003776 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.006112 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | -0.006294 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.006836 |
| 1 5 2 5 | 10 5 1 2 | 31 72 | (+) 4859 | 0.003522 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.013909 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | 0.004012 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | -0.005057 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | 0.007584 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | 0.003642 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | 0.006375 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | -0.005286 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | 0.005463 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | -0.005111 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | 0.005577 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.004484 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.006525 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.009654 |
| 6 5 5 5 | 4 5 2 2 | 48 72 | (+) 4876 | -0.004044 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.012878 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015839 |
| 6 5 5 5 | 2 6 1 2 | 39 73 | (-) 4935 | -0.003957 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | -0.007030 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | 0.006086 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | -0.004974 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | 0.006660 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.007118 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.011144 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.009173 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.010639 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.005154 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | -0.005523 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | 0.004184 |
| 5 5 6 5 | 8 11 1 2 | 59 78 | (+) 5295 | 0.003553 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003642 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006375 |
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.008914 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.007649 |
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.004973 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (+) 11511 | -0.004543 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.006553 |
| 6 5 1 1 | 6 4 3 3 | 20 32 | (-) 11512 | 0.005053 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | -0.007333 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009134 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.004426 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.012538 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.010356 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.006348 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.004519 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.014685 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | 0.005255 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009373 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.009144 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.005142 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | 0.005487 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010807 |
| 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | -0.004080 |
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | -0.004739 |
| 2 5 5 1 | 5 8 2 3 | 50 36 | (+) 11814 | 0.004248 |
| 1 5 6 1 | 8 2 1 3 | 60 30 | (-) 11416 | -0.003537 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.007578 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008835 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | 0.004509 |
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.008151 |
| 6 1 1 5 | 4 8 2 2 | 11 77 | (-) 14563 | -0.003589 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.004116 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004239 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004195 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004687 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005135 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.006166 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | 0.003523 |
| 2 1 5 5 | 3 12 2 2 | 48 81 | (-) 14872 | 0.003512 |
| 2 1 5 5 | 3 13 2 2 | 48 82 | (-) 14940 | -0.003576 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.009872 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004180 |
| 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | -0.005360 |
| 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | 0.003622 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004230 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004207 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.003523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.003409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7848 %
Double Excitation Contribution (+/-): 0.3804 % / 0.8348 %
||T1||/||T2|| : 9.0161
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 | | -0.892250 |
| 2 1 | 1 3 | 15 | | -0.340986 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.024474 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.022594 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.023097 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.025393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022047
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6242270159 16.9860811649
2 1.0347874713 28.1579994564
3 1.2538794979 34.1197967692
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.123226191465193
@@ 3 2 -197.712665736134312
@@ 3 3 -197.493573709545444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9966 %
Double Excitation Contribution : 3.0034 %
||T1||/||T2|| : 5.6829
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 | | 0.975426 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039410 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.045690 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.053870 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.061386 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.038102 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | 0.035065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8102 %
Double Excitation Contribution : 2.1898 %
||T1||/||T2|| : 6.6833
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 | | 0.944813 |
| 5 7 | 3 1 | 57 | | -0.237012 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.034957 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.030019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8799 %
Double Excitation Contribution : 4.1201 %
||T1||/||T2|| : 4.8240
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 | | -0.961925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.053454 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.047131 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.054917 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.056544 |
| 5 1 3 5 | 2 10 1 2 | 26 79 | 14714 | 0.042774 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.041599 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.045186 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.056087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040596
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5922945467 16.1171544751
2 0.9793603709 26.6497513314
3 1.2157190870 33.0813991664
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.155158660726329
@@ 3 2 -197.768092836548533
@@ 3 3 -197.531734120453763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.3183 % / 0.6680 %
||T1||/||T2|| : 10.0195
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 | | 0.973335 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025631 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029978 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.024162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2737 %
Double Excitation Contribution (+/-): 0.2235 % / 0.5028 %
||T1||/||T2|| : 11.6912
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 | | 0.939004 |
| 5 7 | 3 1 | 57 | | -0.245076 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004452 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006448 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | -0.004452 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | -0.006448 |
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.008325 |
| 7 1 5 1 | 6 13 2 3 | 50 39 | (+) 2634 | 0.003662 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006612 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.004916 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003642 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006375 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.009173 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.010639 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.007118 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.011144 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005685 |
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.005049 |
| 3 5 1 5 | 5 11 3 2 | 19 78 | (+) 5255 | -0.004613 |
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | -0.005580 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.005154 |
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.003788 |
| 4 5 2 5 | 2 11 1 2 | 23 78 | (+) 5259 | 0.003741 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.007611 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.005720 |
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | 0.005984 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | (+) 5272 | 0.007482 |
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.010112 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | 0.007584 |
| 1 5 3 5 | 13 13 1 2 | 37 80 | (-) 5409 | 0.003793 |
| 7 5 5 5 | 7 9 1 2 | 44 76 | (+) 5144 | 0.003522 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015839 |
| 7 5 5 5 | 1 10 2 2 | 45 77 | (-) 5213 | -0.003957 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.013909 |
| 7 5 5 5 | 1 11 1 2 | 38 78 | (+) 5274 | 0.005118 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | 0.004012 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | -0.003642 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | -0.006375 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.004484 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.006525 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.009654 |
| 5 5 7 5 | 7 9 1 2 | 61 76 | (+) 5161 | -0.004044 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | -0.004974 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | 0.006660 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | -0.007030 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | 0.006086 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | -0.005523 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | 0.004184 |
| 3 6 1 6 | 4 2 1 1 | 4 83 | (+) 5580 | 0.003553 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | 0.006836 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | 0.006112 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | (+) 5538 | -0.003566 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | 0.005370 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | -0.003776 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | -0.005111 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | 0.005577 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | -0.005286 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | 0.005463 |
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.008914 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.007649 |
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.004973 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.012878 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | 0.005057 |
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | 0.006294 |
| 7 5 1 1 | 1 7 2 3 | 8 35 | (-) 11704 | -0.003537 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010807 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | 0.004509 |
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | -0.004739 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009134 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (+) 11799 | -0.004543 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.006553 |
| 5 5 3 1 | 12 8 1 3 | 36 36 | (-) 11800 | 0.005053 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | -0.007333 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.004426 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009373 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.009144 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.005142 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.004519 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.014685 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | 0.005255 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.012538 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.010356 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.006348 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | 0.005487 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008835 |
| 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | -0.004080 |
| 1 5 7 1 | 11 12 1 3 | 66 40 | (+) 12102 | 0.004248 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.009872 |
| 7 1 1 5 | 6 12 3 2 | 20 81 | (-) 14844 | -0.003589 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004239 |
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.008151 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004195 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.003523 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.006166 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004687 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | -0.003523 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004207 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004180 |
| 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | -0.005360 |
| 7 2 1 6 | 3 5 1 1 | 3 87 | (-) 15235 | -0.003576 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.004116 |
| 1 2 7 6 | 9 3 1 1 | 64 85 | (-) 15160 | 0.003512 |
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.007578 |
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005135 |
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004230 |
| 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | -0.003622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.003409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7848 %
Double Excitation Contribution (+/-): 0.3804 % / 0.8348 %
||T1||/||T2|| : 9.0161
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 | | -0.892250 |
| 3 1 | 1 3 | 15 | | -0.340986 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.024474 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.022594 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.025393 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.023097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022047
*******************************************************************************
--------------------------
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. 30
Start vector guessed from diagonal
... selected element no. 37
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 0.9847311346 26.7958972470
2 0.9888757435 26.9086777915
3 1.3345183974 36.3140928466
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.762722072808913
@@ 4 2 -197.758577463931374
@@ 4 3 -197.412934810015798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5583 %
Double Excitation Contribution : 2.4417 %
||T1||/||T2|| : 6.3209
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 | | 0.693856 |
| 7 6 | 1 1 | 30 | | -0.693851 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.035969 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.035969 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035969 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.035969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197543
Printed all double excitations greater than 0.031252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3891 %
Double Excitation Contribution : 2.6109 %
||T1||/||T2|| : 6.1075
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 | | 0.694366 |
| 7 6 | 1 1 | 30 | | 0.694371 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.037933 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.041838 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.037932 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9298 %
Double Excitation Contribution : 4.0702 %
||T1||/||T2|| : 4.8547
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 | | 0.689914 |
| 3 2 | 1 1 | 10 | | 0.689898 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | 0.040908 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | 0.040908 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.043594 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.043594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040350
*******************************************************************************
--------------------------
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. 30
Start vector guessed from diagonal
... selected element no. 37
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 0.9616337694 26.1673859677
2 0.9857202006 26.8228111030
3 1.3210271248 35.9469766438
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.785819438028881
@@ 4 2 -197.761733006768026
@@ 4 3 -197.426426082637164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2117 %
Double Excitation Contribution (+/-): 0.2386 % / 0.5497 %
||T1||/||T2|| : 11.2182
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 | | 0.696046 |
| 7 6 | 1 1 | 30 | | 0.696051 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005222 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.004777 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (+) 1473 | 0.003577 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005113 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006894 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004997 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005222 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006894 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004997 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (+) 3027 | 0.003577 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005113 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.003566 |
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | 0.004069 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004434 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005539 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.004777 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005539 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.003566 |
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | -0.004069 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004434 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003931 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004249 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007138 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004041 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.004715 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.004715 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007137 |
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004041 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008481 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012092 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011359 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005158 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014970 |
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.005038 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.004767 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006046 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008523 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007269 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009189 |
| 3 5 2 5 | 2 14 1 2 | 11 81 | (-) 8075 | -0.003758 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.003621 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012092 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011359 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005158 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004841 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008779 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004740 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.012462 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008481 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006046 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008523 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007269 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009189 |
| 7 5 6 5 | 5 12 1 1 | 34 65 | (-) 7410 | -0.003758 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005064 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.012462 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016906 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.003621 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004841 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008779 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | 0.004740 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005064 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014969 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016905 |
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.005037 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | -0.004767 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007855 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.009156 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008791 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004646 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007478 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007402 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.004714 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | -0.003825 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | 0.005690 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (+) 14886 | 0.004278 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.006058 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006169 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004136 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007243 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.004714 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | -0.003826 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.005690 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (+) 14214 | 0.004278 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.006058 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | 0.012011 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | -0.011893 |
| 6 5 3 1 | 3 9 1 3 | 19 37 | (+) 14900 | -0.004555 |
| 6 5 3 1 | 3 9 1 3 | 19 37 | (-) 14900 | 0.004053 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (+) 14902 | -0.003564 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004279 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007478 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007402 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.012011 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.011893 |
| 3 5 6 1 | 6 7 1 2 | 35 21 | (+) 14228 | -0.004555 |
| 3 5 6 1 | 6 7 1 2 | 35 21 | (-) 14228 | 0.004053 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007243 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006169 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004136 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.009156 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008791 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (+) 14230 | -0.003564 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004279 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007855 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004646 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.003912 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.003912 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004449 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.003552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1227 %
Double Excitation Contribution (+/-): 0.2561 % / 0.6212 %
||T1||/||T2|| : 10.6298
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 | | 0.699570 |
| 7 6 | 1 1 | 30 | | -0.699566 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020111 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6150 %
Double Excitation Contribution (+/-): 0.4240 % / 0.9610 %
||T1||/||T2|| : 8.4382
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 | | 0.695381 |
| 3 2 | 1 1 | 10 | | 0.695357 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 500 | -0.005034 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 511 | -0.005823 |
| 8 2 6 1 | 2 1 1 2 | 53 8 | (-) 529 | 0.004746 |
| 8 2 6 1 | 3 1 1 2 | 54 8 | (+) 530 | -0.005281 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.020885 |
| 8 2 6 1 | 3 1 1 3 | 54 15 | (+) 1006 | 0.006808 |
| 5 2 7 1 | 2 1 1 3 | 56 15 | (+) 1008 | 0.004859 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1436 | 0.005824 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1776 | -0.005034 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1656 | 0.005824 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1790 | 0.007564 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1790 | 0.005824 |
| 8 1 6 2 | 2 4 1 1 | 53 25 | (-) 1685 | -0.005374 |
| 3 5 1 6 | 1 5 2 1 | 8 56 | (-) 3748 | -0.004746 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.020886 |
| 3 5 1 6 | 1 6 2 1 | 8 57 | (+) 3816 | -0.005281 |
| 3 5 1 6 | 1 6 3 1 | 15 57 | (+) 3823 | 0.006809 |
| 3 5 1 6 | 1 8 3 1 | 15 59 | (+) 3959 | 0.004859 |
| 4 5 2 6 | 1 5 1 1 | 22 56 | (-) 3762 | 0.005374 |
| 4 1 1 1 | 1 9 1 2 | 1 22 | (+) 5528 | -0.005867 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.006083 |
| 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.011879 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | -0.017753 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | 0.017082 |
| 2 1 3 1 | 6 8 1 2 | 22 21 | (-) 5506 | 0.007376 |
| 2 1 3 1 | 7 8 1 2 | 23 21 | (+) 5507 | -0.007721 |
| 2 1 3 1 | 7 8 1 2 | 23 21 | (-) 5507 | 0.008861 |
| 2 1 3 1 | 4 9 1 2 | 20 22 | (+) 5547 | -0.005571 |
| 2 1 3 1 | 4 9 1 2 | 20 22 | (-) 5547 | 0.008486 |
| 2 1 3 1 | 6 9 1 2 | 22 22 | (-) 5549 | -0.005838 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.012406 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.019022 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.012405 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.019022 |
| 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.011878 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.017752 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | 0.017082 |
| 6 1 7 1 | 6 10 1 3 | 42 36 | (-) 6171 | 0.007376 |
| 6 1 7 1 | 7 10 1 3 | 43 36 | (+) 6172 | -0.007721 |
| 6 1 7 1 | 7 10 1 3 | 43 36 | (-) 6172 | 0.008861 |
| 6 1 7 1 | 4 11 1 3 | 40 37 | (+) 6212 | -0.005571 |
| 6 1 7 1 | 4 11 1 3 | 40 37 | (-) 6212 | 0.008486 |
| 6 1 7 1 | 6 11 1 3 | 42 37 | (-) 6214 | -0.005839 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | 0.006083 |
| 7 2 6 2 | 1 2 1 1 | 30 41 | (+) 6374 | 0.005867 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.005851 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012424 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | 0.012426 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | 0.005850 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.005962 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.006438 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.007683 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.007220 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | 0.006437 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.007683 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.007219 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | 0.005961 |
| 8 1 1 5 | 1 10 2 1 | 4 66 | (-) 16132 | 0.007355 |
| 8 1 1 5 | 2 10 2 1 | 5 66 | (-) 16133 | 0.008534 |
| 8 1 1 5 | 3 10 2 1 | 6 66 | (-) 16134 | -0.008768 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.020826 |
| 8 1 1 5 | 1 13 2 2 | 4 82 | (-) 16820 | 0.007207 |
| 8 1 1 5 | 3 13 2 2 | 6 82 | (-) 16822 | 0.005952 |
| 7 1 2 5 | 7 11 1 1 | 16 67 | (+) 16187 | -0.010522 |
| 7 1 2 5 | 7 11 1 1 | 16 67 | (-) 16187 | 0.012813 |
| 7 1 2 5 | 7 13 1 2 | 16 82 | (-) 16832 | 0.012051 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.020825 |
| 6 1 3 5 | 4 10 1 1 | 20 66 | (-) 16148 | 0.007207 |
| 6 1 3 5 | 6 10 1 1 | 22 66 | (-) 16150 | 0.005952 |
| 6 1 3 5 | 7 13 1 2 | 23 82 | (-) 16839 | 0.014778 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.018345 |
| 3 1 6 5 | 3 10 1 1 | 32 66 | (-) 16160 | 0.014778 |
| 3 1 6 5 | 1 11 1 1 | 30 67 | (-) 16201 | -0.014443 |
| 3 1 6 5 | 2 11 1 1 | 31 67 | (-) 16202 | 0.006169 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.014640 |
| 3 1 6 5 | 2 12 1 2 | 31 81 | (-) 16804 | 0.007355 |
| 3 1 6 5 | 3 12 1 2 | 32 81 | (-) 16805 | 0.008534 |
| 3 1 6 5 | 4 12 1 2 | 33 81 | (-) 16806 | -0.008768 |
| 2 1 7 5 | 3 10 1 1 | 39 66 | (-) 16167 | 0.012051 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (+) 16208 | 0.011543 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.012655 |
| 2 1 7 5 | 2 11 1 1 | 38 67 | (+) 16209 | -0.004867 |
| 2 1 7 5 | 2 11 1 1 | 38 67 | (-) 16209 | 0.005544 |
| 2 1 7 5 | 7 13 1 2 | 43 82 | (+) 16859 | -0.010522 |
| 2 1 7 5 | 7 13 1 2 | 43 82 | (-) 16859 | 0.012813 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.014640 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | -0.012656 |
| 7 2 2 6 | 6 1 1 1 | 15 83 | (-) 16874 | 0.005544 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.018345 |
| 6 2 3 6 | 5 1 1 1 | 21 83 | (-) 16880 | -0.014444 |
| 6 2 3 6 | 6 1 1 1 | 22 83 | (-) 16881 | 0.006169 |
| 6 2 3 6 | 7 3 1 1 | 23 85 | (+) 16968 | -0.011545 |
| 3 2 6 6 | 4 5 1 1 | 33 87 | (+) 17064 | 0.004868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.004707
*******************************************************************************
--------------------------
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. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7636500085 20.7799737823
2 0.8070357722 21.9605604695
3 1.1219387815 30.5295072440
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.983803198938716
@@ 5 2 -197.940417435168001
@@ 5 3 -197.625514425884802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4603 %
Double Excitation Contribution : 2.5397 %
||T1||/||T2|| : 6.1947
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 | | 0.696886 |
| 3 7 | 1 1 | 90 | | -0.696886 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.033313 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.047682 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.037018 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.047682 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.033313 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.037018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1359 %
Double Excitation Contribution : 2.8641 %
||T1||/||T2|| : 5.8237
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 | | 0.693036 |
| 3 7 | 1 1 | 90 | | 0.693036 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.048963 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.039356 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.037078 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.039356 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.048963 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.037078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7863 %
Double Excitation Contribution : 3.2137 %
||T1||/||T2|| : 5.4879
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 | | 0.968996 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.056190 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.051281 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.051281 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.042535 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.052656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035853
*******************************************************************************
--------------------------
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. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7152308330 19.4624209961
2 0.7452734286 20.2799216074
3 1.0874771239 29.5917578386
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.032222374383224
@@ 5 2 -198.002179778795067
@@ 5 3 -197.659976083481979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2633 %
Double Excitation Contribution (+/-): 0.2696 % / 0.4671 %
||T1||/||T2|| : 11.6076
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 | | 0.696929 |
| 3 7 | 1 1 | 90 | | 0.696929 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018702 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1660 %
Double Excitation Contribution (+/-): 0.2603 % / 0.5736 %
||T1||/||T2|| : 10.9045
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 | | -0.701879 |
| 3 7 | 1 1 | 90 | | 0.701879 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.019015 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019424 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.019015 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9785 %
Double Excitation Contribution (+/-): 0.3676 % / 0.6540 %
||T1||/||T2|| : 9.8433
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 | | 0.968225 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.021748 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.023156 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.024876 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.023156 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.024876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020214
*******************************************************************************
--------------------------
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. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6743017389 18.3486836911
2 0.8395948488 22.8465380107
3 1.1968459068 32.5678338114
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.073151468489300
@@ 6 2 -197.907858358631643
@@ 6 3 -197.550607300554304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2798 %
Double Excitation Contribution : 2.7202 %
||T1||/||T2|| : 5.9802
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 | | 0.976896 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | 0.034718 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.037937 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.040552 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.035567 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.055571 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.045312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0558 %
Double Excitation Contribution : 2.9442 %
||T1||/||T2|| : 5.7415
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 | | 0.972234 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.062939 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.037544 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.052682 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040236 |
| 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.035430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5355 %
Double Excitation Contribution : 4.4645 %
||T1||/||T2|| : 4.6259
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 | | 0.960883 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.058388 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.046801 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.057052 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.045198 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.062711 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.054638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042259
*******************************************************************************
--------------------------
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. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6554564235 17.8358765719
2 0.8299117389 22.5830471871
3 1.1716461554 31.8821136935
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.091996783933524
@@ 6 2 -197.917541468522870
@@ 6 3 -197.575807051976000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1108 %
Double Excitation Contribution (+/-): 0.2888 % / 0.6004 %
||T1||/||T2|| : 10.5573
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 | | 0.989024 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019943 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.025364 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.019530 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0432 %
Double Excitation Contribution (+/-): 0.2942 % / 0.6626 %
||T1||/||T2|| : 10.1741
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 | | 0.985210 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029253 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023282 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026424 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.020197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.4899 % / 1.0342 %
||T1||/||T2|| : 8.0381
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 | | 0.956466 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.028575 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029261 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.027379 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.029700 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | 0.025959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
*******************************************************************************
--------------------------
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. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6743017389 18.3486836911
2 0.8395948488 22.8465380107
3 1.1968459068 32.5678338114
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.073151468489272
@@ 7 2 -197.907858358631614
@@ 7 3 -197.550607300554304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2798 %
Double Excitation Contribution : 2.7202 %
||T1||/||T2|| : 5.9802
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 | | 0.976896 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | 0.034718 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.037937 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.045312 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.055571 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.035567 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.040552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.032986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0558 %
Double Excitation Contribution : 2.9442 %
||T1||/||T2|| : 5.7415
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 | | 0.972234 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.052682 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.062939 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.037544 |
| 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.035430 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5355 %
Double Excitation Contribution : 4.4645 %
||T1||/||T2|| : 4.6259
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 | | 0.960883 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.058388 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.046801 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.057052 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.045198 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.054638 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.062711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042259
*******************************************************************************
--------------------------
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. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6554564235 17.8358765719
2 0.8299117389 22.5830471871
3 1.1716461554 31.8821136935
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.091996783933496
@@ 7 2 -197.917541468522870
@@ 7 3 -197.575807051976000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1108 %
Double Excitation Contribution (+/-): 0.2888 % / 0.6004 %
||T1||/||T2|| : 10.5573
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 | | 0.989024 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.019530 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022672 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.025364 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0432 %
Double Excitation Contribution (+/-): 0.2942 % / 0.6626 %
||T1||/||T2|| : 10.1741
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 | | 0.985210 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023282 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026424 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029253 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.020197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.4899 % / 1.0342 %
||T1||/||T2|| : 8.0381
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 | | 0.956466 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.028575 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029261 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.027379 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | 0.025959 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.029700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
*******************************************************************************
--------------------------
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. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7636498326 20.7799689958
2 0.7661942693 20.8492066405
3 1.5600842732 42.4520525593
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.983803374838089
@@ 8 2 -197.981258938136733
@@ 8 3 -197.187368934156495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4603 %
Double Excitation Contribution : 2.5397 %
||T1||/||T2|| : 6.1947
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 | | 0.696870 |
| 3 6 | 1 1 | 30 | | 0.696902 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.033209 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.037126 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.033207 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.037123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5360 %
Double Excitation Contribution : 2.4640 %
||T1||/||T2|| : 6.2916
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 | | -0.696960 |
| 3 6 | 1 1 | 30 | | 0.696990 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.032147 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.036922 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.032146 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.036920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8748 %
Double Excitation Contribution : 4.1252 %
||T1||/||T2|| : 4.8209
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 | | 0.691343 |
| 7 2 | 1 1 | 10 | | 0.691334 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | -0.042215 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | -0.042215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040621
*******************************************************************************
--------------------------
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. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7452744828 20.2799502933
2 0.7678479997 20.8942069338
3 1.5466005231 42.0851410527
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.002178724604590
@@ 8 2 -197.979605207735034
@@ 8 3 -197.200852684328908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1661 %
Double Excitation Contribution (+/-): 0.2603 % / 0.5736 %
||T1||/||T2|| : 10.9048
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 | | 0.701883 |
| 3 6 | 1 1 | 30 | | 0.701875 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.004881 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.006269 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.006269 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.004881 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.005918 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005918 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.012365 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.012365 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.004942 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.004494 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.004942 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.004494 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004400 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004400 |
| 7 3 3 2 | 3 5 1 1 | 52 14 | (-) 1300 | -0.004289 |
| 1 3 5 2 | 3 5 1 1 | 59 14 | (-) 1307 | -0.004289 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.005841 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007159 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008855 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008855 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007159 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007467 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007467 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015230 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.004574 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009001 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007418 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007655 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.008029 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007418 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007655 |
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.003898 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007662 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009001 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004215 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004683 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.008029 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004790 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003677 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004287 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004683 |
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | -0.003898 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006313 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003676 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004286 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006313 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.004790 |
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004028 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.012497 |
| 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | -0.004451 |
| 6 4 1 2 | 1 3 3 1 | 15 24 | (+) 5707 | 0.004804 |
| 6 1 1 3 | 1 2 3 1 | 15 26 | (+) 5843 | 0.003666 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005256 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005116 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007141 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005063 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005402 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (+) 7243 | 0.003898 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.003891 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006325 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | 0.003837 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004635 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004873 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004097 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004953 |
| 2 8 5 6 | 7 2 2 1 | 52 53 | (-) 7716 | 0.003719 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.004104 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007443 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004846 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003952 |
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003793 |
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004028 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.012497 |
| 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | -0.004451 |
| 7 1 1 2 | 1 6 3 1 | 15 27 | (+) 10535 | 0.004804 |
| 7 1 1 2 | 1 8 3 1 | 15 29 | (+) 10671 | 0.003666 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005256 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007142 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005063 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005116 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (+) 11864 | 0.003898 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.003891 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006325 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.003837 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004635 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005402 |
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003793 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004097 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004953 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | 0.003952 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004873 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.004105 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004846 |
| 1 5 7 6 | 11 5 1 1 | 66 56 | (-) 12558 | 0.003719 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.005840 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007662 |
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003832 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011635 |
| 8 5 1 5 | 3 13 3 1 | 9 66 | (-) 16180 | 0.003877 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015229 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015851 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.004573 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (-) 16222 | -0.003765 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005136 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009478 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006880 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007469 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004215 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004075 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011635 |
| 6 5 3 5 | 6 14 1 2 | 22 81 | (-) 16838 | 0.003877 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007549 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.003921 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006252 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012050 |
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003832 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005135 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009478 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006880 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007469 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004674 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012050 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017811 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004075 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007549 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.003921 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004674 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015852 |
| 6 6 3 6 | 5 1 1 1 | 21 82 | (-) 16880 | -0.003765 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017812 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.003653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1032 %
Double Excitation Contribution (+/-): 0.2787 % / 0.6181 %
||T1||/||T2|| : 10.5124
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 | | -0.702564 |
| 3 6 | 1 1 | 30 | | 0.702589 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.004947 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.006349 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.006349 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.004947 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006002 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006001 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.012566 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.012565 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.005216 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.004766 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005216 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004767 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004450 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004450 |
| 7 3 3 2 | 3 5 1 1 | 52 14 | (-) 1300 | -0.004373 |
| 1 3 5 2 | 3 5 1 1 | 59 14 | (-) 1307 | 0.004373 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006053 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007295 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009054 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009054 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007295 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007578 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007578 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015937 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005222 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009147 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007875 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007960 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.009857 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007876 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007960 |
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.004105 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007795 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009146 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004934 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005020 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009857 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004872 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004386 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.003927 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005019 |
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.004105 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.007698 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004387 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003927 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007698 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.004872 |
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004087 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.012710 |
| 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | -0.004505 |
| 6 4 1 2 | 1 3 3 1 | 15 24 | (+) 5707 | 0.004873 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005304 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005122 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007256 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005122 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004681 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (+) 7243 | -0.003942 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.003945 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006402 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.003893 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004681 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004919 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004232 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004919 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.008298 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.006523 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003838 |
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | -0.003838 |
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004087 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.012709 |
| 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | 0.004505 |
| 7 1 1 2 | 1 6 3 1 | 15 27 | (+) 10535 | -0.004872 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005304 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007256 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005122 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005122 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (+) 11864 | 0.003941 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.003945 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006402 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.003893 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004681 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004681 |
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003838 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004232 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004919 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003838 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004919 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006523 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006053 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007795 |
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003887 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011806 |
| 8 5 1 5 | 3 13 3 1 | 9 66 | (-) 16180 | 0.003885 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015938 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016645 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005222 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005210 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.009606 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006969 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007567 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004934 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004112 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011806 |
| 6 5 3 5 | 6 14 1 2 | 22 81 | (-) 16838 | -0.003885 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007641 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.003967 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006315 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.013965 |
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | -0.003887 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005210 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009606 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006969 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007567 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004717 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013964 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018199 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004112 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007641 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.003967 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004717 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016643 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.018197 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.003788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5959 %
Double Excitation Contribution (+/-): 0.4248 % / 0.9793 %
||T1||/||T2|| : 8.3798
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 | | 0.700253 |
| 7 2 | 1 1 | 10 | | 0.700266 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 3 | 3 8 | (-) 675 | -0.008367 |
| 5 4 1 1 | 10 2 1 3 | 10 8 | (-) 682 | -0.008366 |
| 6 4 2 1 | 4 2 1 3 | 46 8 | (+) 718 | 0.005178 |
| 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | 0.008632 |
| 7 4 3 1 | 7 1 1 3 | 56 7 | (-) 632 | -0.007246 |
| 7 4 3 1 | 4 2 1 3 | 53 8 | (+) 725 | 0.005177 |
| 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | 0.008631 |
| 1 4 5 1 | 7 1 1 3 | 63 7 | (-) 639 | -0.007246 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.007239 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.007240 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.020444 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.020477 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.020444 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.020477 |
| 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | -0.006756 |
| 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | -0.006975 |
| 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | -0.006756 |
| 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | -0.006975 |
| 1 3 5 2 | 6 6 1 1 | 62 15 | (+) 1406 | -0.004833 |
| 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | -0.005892 |
| 1 3 5 2 | 13 6 1 1 | 69 15 | (+) 1413 | -0.004833 |
| 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | -0.005892 |
| 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | -0.012999 |
| 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | -0.010226 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014628 |
| 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005046 |
| 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | -0.010227 |
| 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | -0.012998 |
| 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | -0.010366 |
| 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | -0.012703 |
| 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | -0.010365 |
| 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | -0.012702 |
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.020420 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.016275 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.016690 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.005935 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.005491 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.006620 |
| 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004969 |
| 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005472 |
| 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.016694 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.020417 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.005491 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006621 |
| 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005472 |
| 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.006118 |
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.014137 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.005680 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.005935 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011336 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012245 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012245 |
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.014137 |
| 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.006118 |
| 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005785 |
| 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | 0.005182 |
| 1 3 6 1 | 4 1 1 2 | 56 8 | (-) 4660 | 0.004886 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.008094 |
| 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.006610 |
| 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | -0.005182 |
| 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005785 |
| 4 2 6 1 | 1 1 1 2 | 53 8 | (-) 9281 | 0.004887 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.008095 |
| 8 1 2 2 | 3 6 1 1 | 24 27 | (+) 10544 | 0.005082 |
| 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.006610 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014629 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012751 |
| 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005047 |
| 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | 0.016487 |
| 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.006480 |
| 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | -0.005465 |
| 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | 0.006584 |
| 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | -0.008251 |
| 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | 0.010731 |
| 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009866 |
| 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | -0.006330 |
| 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.013970 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | 0.018444 |
| 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.005255 |
| 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.013969 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | 0.018445 |
| 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.005255 |
| 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012750 |
| 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | 0.016488 |
| 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.006480 |
| 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | -0.005466 |
| 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | 0.006584 |
| 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | -0.008251 |
| 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | 0.010731 |
| 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009866 |
| 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | -0.006329 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.005680 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016275 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011335 |
| 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.004740
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 : -198.7474532074040496
Iter. 1: Coupled cluster CCSD energy : -198.7475197322285680
Iter. 2: Coupled cluster CCSD energy : -198.7518690214297976
Iter. 3: Coupled cluster CCSD energy : -198.7520654175304458
Iter. 4: Coupled cluster CCSD energy : -198.7520700931929127
Iter. 5: Coupled cluster CCSD energy : -198.7520833454196634
Iter. 6: Coupled cluster CCSD energy : -198.7520830731935746
Iter. 7: Coupled cluster CCSD energy : -198.7520829170276784
Iter. 8: Coupled cluster CCSD energy : -198.7520828730295079
Iter. 9: Coupled cluster CCSD energy : -198.7520828635716441
CCSD energy converged to within 0.10D-07 is -198.752082863572
Final 2-norm of the CC vector function: 2.57114365D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2330905829
Total RSTAR energy: -198.7474532074
Total CCSD energy: -198.7520828636
+--------------------------------------------+
! 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 0.9890860768 26.9144012515
2 1.0890618533 29.6348805182
3 1.2304314605 33.4817432153
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.762996786808287
@@ 1 2 -197.663021010286485
@@ 1 3 -197.521651403087048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4975 %
Double Excitation Contribution : 2.5025 %
||T1||/||T2|| : 6.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.693637 |
| 7 7 | 1 1 | 89 | | 0.693637 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.034321 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.034321 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.044563 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.044563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9153 %
Double Excitation Contribution : 3.0847 %
||T1||/||T2|| : 5.6052
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 | | -0.211123 |
| 6 6 | 1 1 | 82 | | 0.653514 |
| 7 7 | 1 1 | 89 | | 0.653514 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.042148 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.059802 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8251 %
Double Excitation Contribution : 3.1749 %
||T1||/||T2|| : 5.5225
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 | | 0.941742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.039540 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.043795 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.043795 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.048338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035636
--------------------------
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 0.9230731035 25.1180968739
2 0.9624744498 26.1902620455
3 1.1646222865 31.6909844977
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.829009760046830
@@ 1 2 -197.789608413782673
@@ 1 3 -197.587460577060938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.2915 % / 0.3306 %
||T1||/||T2|| : 12.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.674076 |
| 7 7 | 1 1 | 89 | | 0.674076 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.026404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2202 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5876 %
||T1||/||T2|| : 11.2803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.694626 |
| 7 7 | 1 1 | 89 | | -0.694626 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0401 %
Double Excitation Contribution (+/-): 0.2571 % / 0.7029 %
||T1||/||T2|| : 10.1575
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 | | 0.952040 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022513 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022513 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.028347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019595
*******************************************************************************
--------------------------
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 0.6299209012 17.1410196641
2 1.0334523579 28.1216691744
3 1.2550905564 34.1527513495
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.122161962385036
@@ 2 2 -197.718630505637151
@@ 2 3 -197.496992307134093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9758 %
Double Excitation Contribution : 3.0242 %
||T1||/||T2|| : 5.6627
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 | | 0.974227 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.050932 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.062461 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.035426 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.049427 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.038089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3706 %
Double Excitation Contribution : 2.6294 %
||T1||/||T2|| : 6.0854
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 | | 0.940807 |
| 5 6 | 3 1 | 54 | | -0.237050 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.041005 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.032512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2509 %
Double Excitation Contribution : 4.7491 %
||T1||/||T2|| : 4.4785
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 | | -0.950157 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.058444 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.044880 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.051427 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.049159 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.072346 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.050179 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.061912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043585
*******************************************************************************
--------------------------
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 0.5970155060 16.2456183122
2 0.9764175451 26.5696729686
3 1.2149969601 33.0617490940
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.155067357603741
@@ 2 2 -197.775665318489359
@@ 2 3 -197.537085903515930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0848 %
Double Excitation Contribution (+/-): 0.2468 % / 0.6684 %
||T1||/||T2|| : 10.4049
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 | | 0.971509 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.030469 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.020619 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1655 %
Double Excitation Contribution (+/-): 0.1983 % / 0.6362 %
||T1||/||T2|| : 10.9008
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 | | 0.935368 |
| 5 6 | 3 1 | 54 | | -0.245340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | 0.004613 |
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | 0.007097 |
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.007550 |
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.004899 |
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.007439 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004613 |
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.007097 |
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.009492 |
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.009531 |
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | 0.008203 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.004896 |
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.003819 |
| 2 5 1 5 | 6 7 1 2 | 6 74 | (+) 4970 | -0.004751 |
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | -0.005144 |
| 2 5 1 5 | 2 7 3 2 | 16 74 | (+) 4980 | 0.008120 |
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.010118 |
| 2 5 1 5 | 4 7 3 2 | 18 74 | (+) 4982 | 0.004283 |
| 2 5 1 5 | 4 9 1 2 | 4 76 | (-) 5104 | 0.004072 |
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004370 |
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | 0.005431 |
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | -0.003865 |
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.004637 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | -0.005492 |
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.006275 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.012703 |
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | 0.004802 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | -0.005526 |
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | 0.009464 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | 0.003781 |
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | 0.007245 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | -0.005102 |
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | 0.005160 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | -0.004618 |
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | 0.005324 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.004299 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.005387 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.009538 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.012095 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.017464 |
| 6 5 5 5 | 2 6 1 2 | 39 73 | (-) 4935 | -0.004012 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | -0.007781 |
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | 0.007406 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | -0.005356 |
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | 0.008175 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.007288 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.012308 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.008354 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.011426 |
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.009011 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | -0.005002 |
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | 0.003754 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003781 |
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.007245 |
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.008556 |
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.006872 |
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003963 |
| 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.004956 |
| 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.007139 |
| 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | 0.006441 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (+) 11511 | -0.003812 |
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.007214 |
| 6 5 1 1 | 6 4 3 3 | 20 32 | (-) 11512 | 0.004796 |
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | -0.007716 |
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.010233 |
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.004183 |
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.017462 |
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.010589 |
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.006639 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.004538 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.014210 |
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | 0.005455 |
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.010651 |
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.008812 |
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004490 |
| 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | -0.003753 |
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | 0.005019 |
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.011211 |
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | -0.007981 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006728 |
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.009065 |
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | 0.004810 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.004377 |
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.011166 |
| 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | 0.004873 |
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.004132 |
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004795 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004634 |
| 2 1 5 5 | 6 5 1 2 | 44 74 | (-) 14392 | -0.003856 |
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004447 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.004219 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005085 |
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.006774 |
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | 0.004212 |
| 2 1 5 5 | 3 12 2 2 | 48 81 | (-) 14872 | 0.003725 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.003760 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.013682 |
| 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | 0.004913 |
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004175 |
| 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | -0.005142 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004252 |
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004371 |
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004212 |
| 6 3 3 5 | 4 2 1 2 | 20 47 | (-) 17910 | -0.005158 |
| 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | 0.004335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.003654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6444 %
Double Excitation Contribution (+/-): 0.3255 % / 1.0302 %
||T1||/||T2|| : 8.5303
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 | | -0.882854 |
| 2 1 | 1 3 | 15 | | -0.350994 |
| 5 6 | 3 1 | 54 | | 0.201288 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.026569 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.036970 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.025130 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.028351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023286
*******************************************************************************
--------------------------
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 0.6299209012 17.1410196641
2 1.0334523579 28.1216691744
3 1.2550905564 34.1527513495
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.122161962385036
@@ 3 2 -197.718630505637151
@@ 3 3 -197.496992307134093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9758 %
Double Excitation Contribution : 3.0242 %
||T1||/||T2|| : 5.6627
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 | | 0.974227 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.038089 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.050932 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.049427 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.062461 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.035426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3706 %
Double Excitation Contribution : 2.6294 %
||T1||/||T2|| : 6.0854
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 | | 0.940807 |
| 5 7 | 3 1 | 57 | | -0.237050 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.041005 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.032512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2509 %
Double Excitation Contribution : 4.7491 %
||T1||/||T2|| : 4.4785
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 | | -0.950157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.051427 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.044880 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.058444 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.061912 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.049159 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.050179 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.072346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043585
*******************************************************************************
--------------------------
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 0.5970155060 16.2456183122
2 0.9764175451 26.5696729686
3 1.2149969601 33.0617490940
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.155067357603741
@@ 3 2 -197.775665318489359
@@ 3 3 -197.537085903515930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0848 %
Double Excitation Contribution (+/-): 0.2468 % / 0.6684 %
||T1||/||T2|| : 10.4049
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 | | 0.971509 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023948 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.030469 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.020619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1655 %
Double Excitation Contribution (+/-): 0.1983 % / 0.6362 %
||T1||/||T2|| : 10.9008
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 | | 0.935368 |
| 5 7 | 3 1 | 57 | | -0.245340 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004613 |
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.007097 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | -0.004613 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | -0.007097 |
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.007550 |
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.007439 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.004899 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003781 |
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.007245 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.008354 |
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.011426 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.007288 |
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.012308 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.004896 |
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.003819 |
| 3 5 1 5 | 5 11 3 2 | 19 78 | (+) 5255 | -0.004751 |
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | -0.005144 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.009011 |
| 3 5 1 5 | 3 13 3 2 | 17 80 | (-) 5389 | 0.004072 |
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004370 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.009492 |
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.009531 |
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | 0.008203 |
| 1 5 3 5 | 12 11 1 2 | 36 78 | (+) 5272 | 0.008120 |
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.010118 |
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | 0.009464 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.017464 |
| 7 5 5 5 | 1 10 2 2 | 45 77 | (-) 5213 | -0.004012 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.012703 |
| 7 5 5 5 | 1 11 1 2 | 38 78 | (+) 5274 | 0.004283 |
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | 0.004802 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | -0.003781 |
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | -0.007245 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.004299 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.005387 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.009538 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | -0.005356 |
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | 0.008175 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | -0.007781 |
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | 0.007406 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | -0.005002 |
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | 0.003754 |
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | 0.006275 |
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | 0.004637 |
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | 0.005431 |
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | -0.003865 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | -0.004618 |
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | 0.005324 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | -0.005102 |
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | 0.005160 |
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.008556 |
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.006872 |
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003963 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.012095 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.004956 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.007139 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | 0.005526 |
| 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | 0.006441 |
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | 0.005492 |
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.011211 |
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | 0.004810 |
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | -0.007981 |
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.010233 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (+) 11799 | -0.003812 |
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.007214 |
| 5 5 3 1 | 12 8 1 3 | 36 36 | (-) 11800 | 0.004796 |
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | -0.007716 |
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.004183 |
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.010651 |
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.008812 |
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004490 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.004538 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.014210 |
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | 0.005455 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.017462 |
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.010589 |
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.006639 |
| 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | -0.003753 |
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | 0.005019 |
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.009065 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.003760 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.013682 |
| 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | 0.004913 |
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004795 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.004377 |
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.011166 |
| 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | 0.004873 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004634 |
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004212 |
| 1 1 7 5 | 5 9 1 2 | 60 78 | (-) 14680 | -0.003856 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.004219 |
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.006774 |
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004447 |
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | -0.004212 |
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004371 |
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004175 |
| 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | -0.005142 |
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.004132 |
| 1 2 7 6 | 9 3 1 1 | 64 85 | (-) 15160 | 0.003725 |
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006728 |
| 6 1 3 6 | 4 6 1 1 | 20 58 | (-) 18383 | -0.005158 |
| 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | 0.004335 |
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005085 |
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.003654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6444 %
Double Excitation Contribution (+/-): 0.3255 % / 1.0302 %
||T1||/||T2|| : 8.5303
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 | | -0.882854 |
| 3 1 | 1 3 | 15 | | -0.350994 |
| 5 7 | 3 1 | 57 | | 0.201288 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.026569 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.028351 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.025130 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.036970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023286
*******************************************************************************
--------------------------
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 0.9856794262 26.8217015735
2 0.9890860101 26.9143994374
3 1.3350851320 36.3295144802
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.766403437396832
@@ 4 2 -197.762996853477034
@@ 4 3 -197.416997731560770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3352 %
Double Excitation Contribution : 2.6648 %
||T1||/||T2|| : 6.0437
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 | | 0.691839 |
| 7 6 | 1 1 | 30 | | -0.691839 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.039317 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.039317 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039317 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.039317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0366 %
Double Excitation Contribution : 2.9634 %
||T1||/||T2|| : 5.7224
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 | | 0.691996 |
| 7 6 | 1 1 | 30 | | 0.691996 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.041663 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.047242 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041663 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.047242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8990 %
Double Excitation Contribution : 5.1010 %
||T1||/||T2|| : 4.3132
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 | | 0.685061 |
| 3 2 | 1 1 | 10 | | 0.685061 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.064347 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.052009 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.052009 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.064346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045171
*******************************************************************************
--------------------------
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 0.9624746668 26.1902679510
2 0.9859331388 26.8286054456
3 1.3237780633 36.0218334905
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.789608196758621
@@ 4 2 -197.766149724759117
@@ 4 3 -197.428304800223344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2202 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5876 %
||T1||/||T2|| : 11.2803
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 | | 0.694626 |
| 7 6 | 1 1 | 30 | | 0.694626 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018419 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1053 %
Double Excitation Contribution (+/-): 0.2027 % / 0.6920 %
||T1||/||T2|| : 10.5246
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 | | 0.698239 |
| 7 6 | 1 1 | 30 | | -0.698239 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.022435 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5695 %
Double Excitation Contribution (+/-): 0.3388 % / 1.0918 %
||T1||/||T2|| : 8.3008
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 | | 0.693728 |
| 3 2 | 1 1 | 10 | | 0.693405 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.026635 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.026652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023921
*******************************************************************************
--------------------------
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 0.7648116111 20.8115825968
2 0.8114001653 22.0793216468
3 1.1273596867 30.6770175788
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.987271252512869
@@ 5 2 -197.940682698244046
@@ 5 3 -197.624723176826762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2065 %
Double Excitation Contribution : 2.7935 %
||T1||/||T2|| : 5.8989
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 | | 0.695745 |
| 3 7 | 1 1 | 90 | | -0.695745 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.050282 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.045318 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.050282 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.045318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.033427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9834 %
Double Excitation Contribution : 3.0166 %
||T1||/||T2|| : 5.6701
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 | | 0.692358 |
| 3 7 | 1 1 | 90 | | 0.692358 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.049786 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.035233 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043275 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.035233 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.049786 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.043275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6602 %
Double Excitation Contribution : 3.3398 %
||T1||/||T2|| : 5.3798
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 | | 0.966048 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.060075 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.045464 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.045464 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.048888 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.050830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196632
Printed all double excitations greater than 0.036550
*******************************************************************************
--------------------------
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 0.7156469230 19.4737433811
2 0.7466688995 20.3178943008
3 1.0906578406 29.6783095414
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.036435940547250
@@ 5 2 -198.005413964114467
@@ 5 3 -197.661425022998401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2775 %
Double Excitation Contribution (+/-): 0.2361 % / 0.4864 %
||T1||/||T2|| : 11.7220
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 | | 0.696530 |
| 3 7 | 1 1 | 90 | | 0.696530 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019520 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1776 %
Double Excitation Contribution (+/-): 0.2078 % / 0.6145 %
||T1||/||T2|| : 10.9819
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 | | -0.701634 |
| 3 7 | 1 1 | 90 | | 0.701634 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.018325 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020007 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.018325 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0267 %
Double Excitation Contribution (+/-): 0.2882 % / 0.6851 %
||T1||/||T2|| : 10.0869
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 | | 0.965440 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.023840 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.020006 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.022778 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.020006 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.022778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019731
*******************************************************************************
--------------------------
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 0.6761044438 18.3977377861
2 0.8413543977 22.8944177733
3 1.2024413840 32.7200944890
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.075978419779005
@@ 6 2 -197.910728465845665
@@ 6 3 -197.549641479608084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0269 %
Double Excitation Contribution : 2.9731 %
||T1||/||T2|| : 5.7127
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 | | 0.974796 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.040846 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.041651 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.034873 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.062758 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.045228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7899 %
Double Excitation Contribution : 3.2101 %
||T1||/||T2|| : 5.4910
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 | | 0.969222 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.036508 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.067871 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.036984 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051140 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9405 %
Double Excitation Contribution : 5.0595 %
||T1||/||T2|| : 4.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 22 | | 0.953933 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.062571 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.053773 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.083824 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.050846 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.061659 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.048555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044987
*******************************************************************************
--------------------------
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 0.6573838360 17.8883241341
2 0.8314049678 22.6236800124
3 1.1762188496 32.0065430307
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.094699027597500
@@ 6 2 -197.920677895790618
@@ 6 3 -197.575864014000587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1215 %
Double Excitation Contribution (+/-): 0.2388 % / 0.6397 %
||T1||/||T2|| : 10.6223
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 | | 0.988459 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022114 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027651 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.023374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0520 %
Double Excitation Contribution (+/-): 0.2347 % / 0.7133 %
||T1||/||T2|| : 10.2218
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 | | 0.983902 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030713 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.020387 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026322 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4190 %
Double Excitation Contribution (+/-): 0.3855 % / 1.1955 %
||T1||/||T2|| : 7.8900
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 | | 0.950325 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.026068 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.032665 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.027464 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.040353 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.029662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025147
*******************************************************************************
--------------------------
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 0.6761044438 18.3977377861
2 0.8413543977 22.8944177733
3 1.2024413840 32.7200944890
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.075978419779005
@@ 7 2 -197.910728465845665
@@ 7 3 -197.549641479608084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0269 %
Double Excitation Contribution : 2.9731 %
||T1||/||T2|| : 5.7127
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 | | 0.974796 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.040846 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.045228 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.062758 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.034873 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.041651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7899 %
Double Excitation Contribution : 3.2101 %
||T1||/||T2|| : 5.4910
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 | | 0.969222 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.036508 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051140 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.067871 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.036984 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9405 %
Double Excitation Contribution : 5.0595 %
||T1||/||T2|| : 4.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 25 | | 0.953933 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.062571 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.053773 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.083824 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.050846 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.048555 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.061659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044987
*******************************************************************************
--------------------------
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 0.6573838360 17.8883241341
2 0.8314049678 22.6236800124
3 1.1762188496 32.0065430307
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.094699027597500
@@ 7 2 -197.920677895790618
@@ 7 3 -197.575864014000587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1215 %
Double Excitation Contribution (+/-): 0.2388 % / 0.6397 %
||T1||/||T2|| : 10.6223
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 | | 0.988459 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.023374 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027651 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0520 %
Double Excitation Contribution (+/-): 0.2347 % / 0.7133 %
||T1||/||T2|| : 10.2218
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 | | 0.983902 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.020387 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026322 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030713 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4190 %
Double Excitation Contribution (+/-): 0.3855 % / 1.1955 %
||T1||/||T2|| : 7.8900
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 | | 0.950325 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.026068 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.032665 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.027464 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.040353 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.029662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025147
*******************************************************************************
--------------------------
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 0.7648116250 20.8115829757
2 0.7674898195 20.8844603545
3 1.5605514145 42.4647641183
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.987271238586459
@@ 8 2 -197.984593044114831
@@ 8 3 -197.191531449111864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2065 %
Double Excitation Contribution : 2.7935 %
||T1||/||T2|| : 5.8990
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 | | 0.695745 |
| 3 6 | 1 1 | 30 | | 0.695745 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.034313 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.041408 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.034313 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.041408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.033427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3366 %
Double Excitation Contribution : 2.6634 %
||T1||/||T2|| : 6.0454
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 | | -0.696023 |
| 3 6 | 1 1 | 30 | | 0.696023 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.032950 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040884 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.032950 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.040884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0128 %
Double Excitation Contribution : 4.9872 %
||T1||/||T2|| : 4.3648
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 | | 0.687889 |
| 7 2 | 1 1 | 10 | | 0.687884 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.059648 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.059648 |
| 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | -0.046218 |
| 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | -0.046217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044664
*******************************************************************************
--------------------------
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 0.7466690472 20.3178983206
2 0.7690590569 20.9271614764
3 1.5476463004 42.1135981006
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.005413816388909
@@ 8 2 -197.983023806710293
@@ 8 3 -197.204436563199522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1777 %
Double Excitation Contribution (+/-): 0.2079 % / 0.6145 %
||T1||/||T2|| : 10.9820
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 | | 0.701634 |
| 3 6 | 1 1 | 30 | | 0.701634 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019693 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1054 %
Double Excitation Contribution (+/-): 0.2271 % / 0.6675 %
||T1||/||T2|| : 10.5252
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 | | -0.702323 |
| 3 6 | 1 1 | 30 | | 0.702323 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019928 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.019928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4635 %
Double Excitation Contribution (+/-): 0.3370 % / 1.1996 %
||T1||/||T2|| : 8.0051
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 | | 0.699461 |
| 7 2 | 1 1 | 10 | | 0.699461 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.030738 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.030738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024791
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 : -198.7520828635716441
Iter. 1: Coupled cluster CC3 energy : -198.7624773887131937
Iter. 2: Coupled cluster CC3 energy : -198.7622919320261872
Iter. 3: Coupled cluster CC3 energy : -198.7624040293171674
Iter. 4: Coupled cluster CC3 energy : -198.7624225629222678
Iter. 5: Coupled cluster CC3 energy : -198.7624196397916876
Iter. 6: Coupled cluster CC3 energy : -198.7624197307870020
Iter. 7: Coupled cluster CC3 energy : -198.7624197797131558
Iter. 8: Coupled cluster CC3 energy : -198.7624197641500530
Iter. 9: Coupled cluster CC3 energy : -198.7624197632839014
CC3 energy converged to within 0.10D-07 is -198.762419763284
Final 2-norm of the CC vector function: 5.78832599D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2330905829
Total RSTAR energy: -198.7520828636
Total CC3 energy: -198.7624197633
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.230431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9908432523 26.9622164289
2 1.0899484121 29.6590050100
3 1.2305881359 33.4860065707
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.771576511030844
@@ 1 2 -197.672471351210021
@@ 1 3 -197.531831627363772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0180 %
Double Excitation Contribution : 2.9820 %
||T1||/||T2|| : 5.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.691835 |
| 7 7 | 1 1 | 89 | | 0.691835 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037239 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037239 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050868 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0794 %
Double Excitation Contribution : 3.9206 %
||T1||/||T2|| : 4.9504
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 | | -0.208233 |
| 6 6 | 1 1 | 82 | | 0.651253 |
| 7 7 | 1 1 | 89 | | 0.651253 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049558 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.072338 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9581 %
Double Excitation Contribution : 4.0419 %
||T1||/||T2|| : 4.8725
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 | | 0.938284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043996 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.053096 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.053096 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.052242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.230588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990844 26.962224
2 1.089949 29.659015
3 1.230588 33.486015
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.531831332090036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0180 %
Double Excitation Contribution : 2.9820 %
||T1||/||T2|| : 5.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.691835 |
| 7 7 | 1 1 | 89 | | 0.691835 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037239 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037239 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050868 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0794 %
Double Excitation Contribution : 3.9206 %
||T1||/||T2|| : 4.9504
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 | | -0.208233 |
| 6 6 | 1 1 | 82 | | 0.651253 |
| 7 7 | 1 1 | 89 | | 0.651253 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049558 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.072338 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9581 %
Double Excitation Contribution : 4.0419 %
||T1||/||T2|| : 4.8725
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 | | 0.938284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043996 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.053096 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.053096 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.052242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
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= 1.089949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990703 26.958401
2 1.089753 29.653701
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= 1.089753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990703 26.958393
2 1.089753 29.653689
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.672666722388328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0346 %
Double Excitation Contribution : 2.9654 %
||T1||/||T2|| : 5.7203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.691898 |
| 7 7 | 1 1 | 89 | | 0.691898 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037130 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037130 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050622 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197012
Printed all double excitations greater than 0.034441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1111 %
Double Excitation Contribution : 3.8889 %
||T1||/||T2|| : 4.9713
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 | | -0.208096 |
| 6 6 | 1 1 | 82 | | 0.651434 |
| 7 7 | 1 1 | 89 | | 0.651434 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049264 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.071804 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.196073
Printed all double excitations greater than 0.039441
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990612 26.955932
Converged root to diff. 0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.771807468792161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0455 %
Double Excitation Contribution : 2.9545 %
||T1||/||T2|| : 5.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.691939 |
| 7 7 | 1 1 | 89 | | 0.691939 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037055 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037055 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050457 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.034377
--------------------------
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= 1.164622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9262217366 25.2037755383
2 0.9648575930 26.2551106722
3 1.1659353124 31.7267137509
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.836198026683206
@@ 1 2 -197.797562170239900
@@ 1 3 -197.596484450839114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2639 %
Double Excitation Contribution (+/-): 0.3570 % / 0.3792 %
||T1||/||T2|| : 11.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.673729 |
| 7 7 | 1 1 | 89 | | 0.673729 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0709 %
Double Excitation Contribution (+/-): 0.2274 % / 0.7017 %
||T1||/||T2|| : 10.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.693989 |
| 7 7 | 1 1 | 89 | | -0.693989 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8134 %
Double Excitation Contribution (+/-): 0.3236 % / 0.8630 %
||T1||/||T2|| : 9.1254
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 | | 0.951745 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026746 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026746 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.031144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021786
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.165935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926224 25.203851
2 0.964860 26.255189
3 1.165939 31.726804
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.596481147759505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2639 %
Double Excitation Contribution (+/-): 0.3570 % / 0.3792 %
||T1||/||T2|| : 11.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.673729 |
| 7 7 | 1 1 | 89 | | 0.673729 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0709 %
Double Excitation Contribution (+/-): 0.2274 % / 0.7017 %
||T1||/||T2|| : 10.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.693989 |
| 7 7 | 1 1 | 89 | | -0.693989 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8134 %
Double Excitation Contribution (+/-): 0.3236 % / 0.8630 %
||T1||/||T2|| : 9.1254
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 | | 0.951745 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026746 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026746 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.031144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021786
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= 0.964860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925968 25.196877
2 0.964633 26.249001
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= 0.964633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925968 25.196866
2 0.964633 26.248989
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.797787132814818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2693 %
Double Excitation Contribution (+/-): 0.3535 % / 0.3772 %
||T1||/||T2|| : 11.6554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.673757 |
| 7 7 | 1 1 | 89 | | 0.673757 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0779 %
Double Excitation Contribution (+/-): 0.2259 % / 0.6962 %
||T1||/||T2|| : 10.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.694023 |
| 7 7 | 1 1 | 89 | | -0.694023 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019205
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.925968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925928 25.195786
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.836491627381605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2702 %
Double Excitation Contribution (+/-): 0.3530 % / 0.3768 %
||T1||/||T2|| : 11.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.673761 |
| 7 7 | 1 1 | 89 | | 0.673761 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017085
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.255091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6328375198 17.2203848924
2 1.0325260578 28.0964632646
3 1.2540498748 34.1244329606
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.129582243533179
@@ 2 2 -197.729893705520709
@@ 2 3 -197.508369888522083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1927 %
Double Excitation Contribution : 3.8073 %
||T1||/||T2|| : 5.0264
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 | | 0.969970 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058141 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074874 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041405 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061546 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8447 %
Double Excitation Contribution : 3.1553 %
||T1||/||T2|| : 5.5401
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 | | 0.937831 |
| 5 6 | 3 1 | 54 | | -0.237579 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.052761 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.039670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3352 %
Double Excitation Contribution : 6.6648 %
||T1||/||T2|| : 3.7422
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 | | -0.942219 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.068987 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.055031 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.056074 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.058063 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.103367 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.082561 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.070069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051632
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.254050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632835 17.220311
2 1.032526 28.096471
3 1.254049 34.124403
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.508371002098187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1927 %
Double Excitation Contribution : 3.8073 %
||T1||/||T2|| : 5.0264
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 | | 0.969970 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058141 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074874 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041405 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061547 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8447 %
Double Excitation Contribution : 3.1553 %
||T1||/||T2|| : 5.5401
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 | | 0.937832 |
| 5 6 | 3 1 | 54 | | -0.237579 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.052760 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.039670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3352 %
Double Excitation Contribution : 6.6648 %
||T1||/||T2|| : 3.7422
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 | | -0.942219 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.068987 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.055031 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.056074 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.058063 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.103367 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.082561 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.070069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051632
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= 1.032526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632427 17.209223
2 1.032649 28.099804
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= 1.032649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632428 17.209231
2 1.032649 28.099803
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.729770976225694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2448 %
Double Excitation Contribution : 3.7552 %
||T1||/||T2|| : 5.0626
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 | | 0.970275 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057709 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073978 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041020 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060640 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8748 %
Double Excitation Contribution : 3.1252 %
||T1||/||T2|| : 5.5675
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 | | 0.938066 |
| 5 6 | 3 1 | 54 | | -0.237452 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.051897 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.038895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035357
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631854 17.193612
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631853 17.193585
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.130567123232936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3218 %
Double Excitation Contribution : 3.6782 %
||T1||/||T2|| : 5.1174
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 | | 0.970728 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057057 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.072660 |
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040439 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.059313 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.042949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038357
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.214997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6003370684 16.3360026231
2 0.9756028771 26.5475047240
3 1.2141214142 33.0379242790
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.162082694907951
@@ 2 2 -197.786816886223306
@@ 2 3 -197.548298349095120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8461 %
Double Excitation Contribution (+/-): 0.3136 % / 0.8403 %
||T1||/||T2|| : 9.2555
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 | | 0.969648 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036691 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.026103 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.2407 % / 0.7719 %
||T1||/||T2|| : 9.8869
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 | | 0.933669 |
| 5 6 | 3 1 | 54 | | -0.246210 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.023067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9106 %
Double Excitation Contribution (+/-): 0.4763 % / 1.6132 %
||T1||/||T2|| : 6.8454
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 | | -0.888577 |
| 2 1 | 1 3 | 15 | | -0.329899 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.032508 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.060966 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.032347 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.041155 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028910
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.214121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600334 16.335913
2 0.975602 26.547492
3 1.214119 33.037858
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.548300778269407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8461 %
Double Excitation Contribution (+/-): 0.3136 % / 0.8403 %
||T1||/||T2|| : 9.2555
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 | | 0.969649 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036691 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.026103 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.2407 % / 0.7719 %
||T1||/||T2|| : 9.8869
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 | | 0.933670 |
| 5 6 | 3 1 | 54 | | -0.246211 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.023066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9106 %
Double Excitation Contribution (+/-): 0.4763 % / 1.6132 %
||T1||/||T2|| : 6.8454
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 | | -0.888578 |
| 2 1 | 1 3 | 15 | | -0.329899 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.032508 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.060966 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.032347 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.041155 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028910
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= 0.975602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599906 16.324272
2 0.975705 26.550279
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= 0.975705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599906 16.324281
2 0.975705 26.550280
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.786714889235782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8628 %
Double Excitation Contribution (+/-): 0.3089 % / 0.8283 %
||T1||/||T2|| : 9.3240
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 | | 0.969830 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036227 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025660 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9981 %
Double Excitation Contribution (+/-): 0.2380 % / 0.7639 %
||T1||/||T2|| : 9.9403
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 | | 0.933861 |
| 5 6 | 3 1 | 54 | | -0.246186 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.022615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020019
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599376 16.309856
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599375 16.309819
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 -198.163044941513903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8846 %
Double Excitation Contribution (+/-): 0.3027 % / 0.8126 %
||T1||/||T2|| : 9.4158
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 | | 0.970053 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.035615 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025087 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021122
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.255091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6328375198 17.2203848924
2 1.0325260578 28.0964632646
3 1.2540498748 34.1244329606
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.129582243533179
@@ 3 2 -197.729893705520709
@@ 3 3 -197.508369888522054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1927 %
Double Excitation Contribution : 3.8073 %
||T1||/||T2|| : 5.0264
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 | | 0.969970 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043936 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058141 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061546 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074874 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8447 %
Double Excitation Contribution : 3.1553 %
||T1||/||T2|| : 5.5401
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 | | 0.937831 |
| 5 7 | 3 1 | 57 | | -0.237579 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.039670 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.052761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3352 %
Double Excitation Contribution : 6.6648 %
||T1||/||T2|| : 3.7422
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 | | -0.942219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.056074 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.055031 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.068987 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.070069 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.058063 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.082561 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.103367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051632
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.254050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632835 17.220311
2 1.032526 28.096471
3 1.254049 34.124403
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.508371002098158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1927 %
Double Excitation Contribution : 3.8073 %
||T1||/||T2|| : 5.0264
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 | | 0.969970 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043936 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058141 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061547 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074874 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8447 %
Double Excitation Contribution : 3.1553 %
||T1||/||T2|| : 5.5401
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 | | 0.937832 |
| 5 7 | 3 1 | 57 | | -0.237579 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.039670 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.052760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3352 %
Double Excitation Contribution : 6.6648 %
||T1||/||T2|| : 3.7422
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 | | -0.942219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.056074 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.055031 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.068987 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.070069 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.058063 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.082561 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.103367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051632
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= 1.032526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632427 17.209223
2 1.032649 28.099804
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= 1.032649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632428 17.209231
2 1.032649 28.099803
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.729770976225723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2448 %
Double Excitation Contribution : 3.7552 %
||T1||/||T2|| : 5.0626
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 | | 0.970275 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043541 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057709 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060640 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073978 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196209
Printed all double excitations greater than 0.038757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8748 %
Double Excitation Contribution : 3.1252 %
||T1||/||T2|| : 5.5675
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 | | 0.938066 |
| 5 7 | 3 1 | 57 | | -0.237452 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.038895 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.051897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035357
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631854 17.193612
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631853 17.193585
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.130567123232936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3218 %
Double Excitation Contribution : 3.6782 %
||T1||/||T2|| : 5.1174
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 | | 0.970728 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.042949 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057057 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.059313 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.072660 |
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038357
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.214997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6003370684 16.3360026231
2 0.9756028771 26.5475047240
3 1.2141214142 33.0379242790
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.162082694907980
@@ 3 2 -197.786816886223306
@@ 3 3 -197.548298349095091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8461 %
Double Excitation Contribution (+/-): 0.3136 % / 0.8403 %
||T1||/||T2|| : 9.2555
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 | | 0.969648 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029537 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036691 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.026103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.2407 % / 0.7719 %
||T1||/||T2|| : 9.8869
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 | | 0.933669 |
| 5 7 | 3 1 | 57 | | -0.246210 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.023067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9106 %
Double Excitation Contribution (+/-): 0.4763 % / 1.6132 %
||T1||/||T2|| : 6.8454
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 | | -0.888577 |
| 3 1 | 1 3 | 15 | | -0.329899 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.032508 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032268 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.041155 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.060966 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.032347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028910
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.214121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600334 16.335913
2 0.975602 26.547492
3 1.214119 33.037858
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.548300778269379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8461 %
Double Excitation Contribution (+/-): 0.3136 % / 0.8403 %
||T1||/||T2|| : 9.2555
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 | | 0.969649 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029537 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036691 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.026103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.2407 % / 0.7719 %
||T1||/||T2|| : 9.8869
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 | | 0.933670 |
| 5 7 | 3 1 | 57 | | -0.246211 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.023066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9106 %
Double Excitation Contribution (+/-): 0.4763 % / 1.6132 %
||T1||/||T2|| : 6.8454
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 | | -0.888578 |
| 3 1 | 1 3 | 15 | | -0.329899 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.032508 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032268 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.041155 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.060966 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.032347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197900
Printed all double excitations greater than 0.028910
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= 0.975602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599906 16.324272
2 0.975705 26.550279
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= 0.975705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599906 16.324281
2 0.975705 26.550280
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.786714889235782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8628 %
Double Excitation Contribution (+/-): 0.3089 % / 0.8283 %
||T1||/||T2|| : 9.3240
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 | | 0.969830 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029103 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036227 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9981 %
Double Excitation Contribution (+/-): 0.2380 % / 0.7639 %
||T1||/||T2|| : 9.9403
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 | | 0.933861 |
| 5 7 | 3 1 | 57 | | -0.246186 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.022615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020019
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599376 16.309856
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599375 16.309819
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 -198.163044941513931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8846 %
Double Excitation Contribution (+/-): 0.3027 % / 0.8126 %
||T1||/||T2|| : 9.4158
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 | | 0.970053 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028538 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.035615 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021122
*******************************************************************************
--------------------------
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= 1.335085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9879417210 26.8832617484
2 0.9909579376 26.9653371759
3 1.3330566939 36.2743178702
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.774478042240503
@@ 4 2 -197.771461825684582
@@ 4 3 -197.429363069426870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8026 %
Double Excitation Contribution : 3.1974 %
||T1||/||T2|| : 5.5023
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 | | 0.689849 |
| 7 6 | 1 1 | 30 | | -0.689849 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045635 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045635 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045635 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4155 %
Double Excitation Contribution : 3.5845 %
||T1||/||T2|| : 5.1863
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 | | 0.689682 |
| 7 6 | 1 1 | 30 | | 0.689682 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048235 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053598 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.048235 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2235 %
Double Excitation Contribution : 8.7765 %
||T1||/||T2|| : 3.2240
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 | | 0.671588 |
| 3 2 | 1 1 | 10 | | 0.671588 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.086249 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.094574 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.091822 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.091822 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.094574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191022
Printed all double excitations greater than 0.059250
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.333057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987938 26.883174
2 0.990955 26.965258
3 1.333059 36.274382
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.429360711237791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8026 %
Double Excitation Contribution : 3.1974 %
||T1||/||T2|| : 5.5023
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 | | 0.689849 |
| 7 6 | 1 1 | 30 | | -0.689849 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045635 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045635 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045635 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4155 %
Double Excitation Contribution : 3.5845 %
||T1||/||T2|| : 5.1863
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 | | 0.689682 |
| 7 6 | 1 1 | 30 | | 0.689682 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048235 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053598 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.048235 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2247 %
Double Excitation Contribution : 8.7753 %
||T1||/||T2|| : 3.2242
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 | | 0.671593 |
| 3 2 | 1 1 | 10 | | 0.671593 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.086242 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.094569 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.091812 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.091812 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.094569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191023
Printed all double excitations greater than 0.059246
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= 0.990955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987557 26.872783
2 0.990612 26.955926
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= 0.990612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987556 26.872771
2 0.990612 26.955915
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.771808084404256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8474 %
Double Excitation Contribution : 3.1526 %
||T1||/||T2|| : 5.5426
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 | | 0.690017 |
| 7 6 | 1 1 | 30 | | -0.690017 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045044 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045044 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045044 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4690 %
Double Excitation Contribution : 3.5310 %
||T1||/||T2|| : 5.2269
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 | | 0.689880 |
| 7 6 | 1 1 | 30 | | 0.689880 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.047627 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.052994 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.047627 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.052994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037582
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987552 26.872664
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.774867507877531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8474 %
Double Excitation Contribution : 3.1526 %
||T1||/||T2|| : 5.5426
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 | | 0.690017 |
| 7 6 | 1 1 | 30 | | -0.690017 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045044 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045044 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045044 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035511
*******************************************************************************
--------------------------
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= 1.323778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9650566227 26.2605265435
2 0.9882495625 26.8916385412
3 1.3236818366 36.0192150271
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.797363140628022
@@ 4 2 -197.774170200759073
@@ 4 3 -197.438737926697030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0646 %
Double Excitation Contribution (+/-): 0.2289 % / 0.7066 %
||T1||/||T2|| : 10.2909
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 | | 0.693964 |
| 7 6 | 1 1 | 30 | | 0.693967 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021490 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9096 %
Double Excitation Contribution (+/-): 0.2440 % / 0.8464 %
||T1||/||T2|| : 9.5241
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 | | 0.697474 |
| 7 6 | 1 1 | 30 | | -0.697477 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025662 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution (+/-): 0.4382 % / 1.6435 %
||T1||/||T2|| : 6.8583
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 | | 0.691204 |
| 3 2 | 1 1 | 10 | | 0.691150 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.043798 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.043806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028857
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.323682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.965056 26.260520
2 0.988249 26.891632
3 1.323682 36.019207
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.438738228918936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0646 %
Double Excitation Contribution (+/-): 0.2289 % / 0.7066 %
||T1||/||T2|| : 10.2909
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 | | 0.693964 |
| 7 6 | 1 1 | 30 | | 0.693967 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021490 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9096 %
Double Excitation Contribution (+/-): 0.2440 % / 0.8464 %
||T1||/||T2|| : 9.5241
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 | | 0.697474 |
| 7 6 | 1 1 | 30 | | -0.697477 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025662 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution (+/-): 0.4382 % / 1.6435 %
||T1||/||T2|| : 6.8583
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 | | 0.691204 |
| 3 2 | 1 1 | 10 | | 0.691150 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.043798 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.043806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028857
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= 0.988249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964659 26.249695
2 0.987885 26.881705
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= 0.987885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964658 26.249676
2 0.987884 26.881685
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.774535991559844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0772 %
Double Excitation Contribution (+/-): 0.2261 % / 0.6967 %
||T1||/||T2|| : 10.3617
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 | | 0.694021 |
| 7 6 | 1 1 | 30 | | 0.694021 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021207 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9261 %
Double Excitation Contribution (+/-): 0.2408 % / 0.8331 %
||T1||/||T2|| : 9.5977
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 | | 0.697537 |
| 7 6 | 1 1 | 30 | | -0.697537 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025355 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020726
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964637 26.249104
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.797782916713203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0780 %
Double Excitation Contribution (+/-): 0.2259 % / 0.6962 %
||T1||/||T2|| : 10.3661
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 | | 0.694024 |
| 7 6 | 1 1 | 30 | | 0.694024 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021193 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019204
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.127360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7669497714 20.8697648985
2 0.8134315496 22.1345984238
3 1.1290248038 30.7223277201
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.995469991914774
@@ 5 2 -197.948988213717257
@@ 5 3 -197.633394959435066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6438 %
Double Excitation Contribution : 3.3562 %
||T1||/||T2|| : 5.3661
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 | | 0.693687 |
| 3 7 | 1 1 | 90 | | -0.693687 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.036861 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055855 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050973 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055855 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.036861 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196615
Printed all double excitations greater than 0.036640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3259 %
Double Excitation Contribution : 3.6741 %
||T1||/||T2|| : 5.1203
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 | | 0.690075 |
| 3 7 | 1 1 | 90 | | 0.690075 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055937 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040722 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.049220 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040722 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055937 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8035 %
Double Excitation Contribution : 4.1965 %
||T1||/||T2|| : 4.7780
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 | | 0.961644 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.065271 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.055544 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.055544 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054762 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.057665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040971
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.129025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766953 20.869840
2 0.813435 22.134694
3 1.129028 30.722422
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.633391484653146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6438 %
Double Excitation Contribution : 3.3562 %
||T1||/||T2|| : 5.3661
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 | | 0.693687 |
| 3 7 | 1 1 | 90 | | -0.693687 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.036861 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055855 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050973 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055855 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.036861 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196615
Printed all double excitations greater than 0.036640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3259 %
Double Excitation Contribution : 3.6741 %
||T1||/||T2|| : 5.1203
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 | | 0.690075 |
| 3 7 | 1 1 | 90 | | 0.690075 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055937 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040722 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.049220 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040722 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055937 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8035 %
Double Excitation Contribution : 4.1965 %
||T1||/||T2|| : 4.7780
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 | | 0.961644 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.065271 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.055544 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.055544 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054762 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.057665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040971
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= 0.813435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766590 20.859974
2 0.812968 22.121978
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= 0.812968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766589 20.859957
2 0.812967 22.121956
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.949452812867008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6878 %
Double Excitation Contribution : 3.3122 %
||T1||/||T2|| : 5.4029
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 | | 0.693847 |
| 3 7 | 1 1 | 90 | | -0.693847 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055414 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050493 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055414 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3787 %
Double Excitation Contribution : 3.6213 %
||T1||/||T2|| : 5.1589
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 | | 0.690268 |
| 3 7 | 1 1 | 90 | | 0.690268 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055440 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040246 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.048695 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040246 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055440 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.048695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196345
Printed all double excitations greater than 0.038059
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766547 20.858803
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.995872833939444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6934 %
Double Excitation Contribution : 3.3066 %
||T1||/||T2|| : 5.4076
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 | | 0.693868 |
| 3 7 | 1 1 | 90 | | -0.693868 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055357 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050441 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055357 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036368
*******************************************************************************
--------------------------
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= 1.090658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7188128909 19.5598937491
2 0.7492176947 20.3872505485
3 1.0927971392 29.7365228176
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.043606872392445
@@ 5 2 -198.013202068541688
@@ 5 3 -197.669622624109792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1274 %
Double Excitation Contribution (+/-): 0.2852 % / 0.5874 %
||T1||/||T2|| : 10.6582
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 | | 0.696015 |
| 3 7 | 1 1 | 90 | | 0.696015 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022840 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0042 %
Double Excitation Contribution (+/-): 0.2522 % / 0.7436 %
||T1||/||T2|| : 9.9710
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 | | -0.700974 |
| 3 7 | 1 1 | 90 | | 0.700974 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020824 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023518 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020824 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.3710 % / 0.8523 %
||T1||/||T2|| : 8.9862
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 | | 0.964134 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.025857 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.024546 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.027517 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.024546 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.027517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
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= 1.092797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718818 19.560042
2 0.749223 20.387400
3 1.092803 29.736695
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.669616304916048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1274 %
Double Excitation Contribution (+/-): 0.2852 % / 0.5874 %
||T1||/||T2|| : 10.6582
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 | | 0.696015 |
| 3 7 | 1 1 | 90 | | 0.696015 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022840 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0042 %
Double Excitation Contribution (+/-): 0.2522 % / 0.7436 %
||T1||/||T2|| : 9.9710
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 | | -0.700974 |
| 3 7 | 1 1 | 90 | | 0.700974 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020824 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023518 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020824 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.3710 % / 0.8523 %
||T1||/||T2|| : 8.9862
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 | | 0.964134 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.025857 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.024546 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.027517 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.024546 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.027517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
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= 0.749223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718350 19.547297
2 0.748798 20.375829
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= 0.748798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718349 19.547273
2 0.748797 20.375805
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.013622702575219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1401 %
Double Excitation Contribution (+/-): 0.2810 % / 0.5789 %
||T1||/||T2|| : 10.7372
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 | | 0.696061 |
| 3 7 | 1 1 | 90 | | 0.696061 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022530 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.2485 % / 0.7328 %
||T1||/||T2|| : 10.0453
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 | | -0.701028 |
| 3 7 | 1 1 | 90 | | 0.701028 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020602 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023190 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020602 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019812
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.718349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718316 19.546372
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.044103799275177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1410 %
Double Excitation Contribution (+/-): 0.2807 % / 0.5783 %
||T1||/||T2|| : 10.7433
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 | | 0.696065 |
| 3 7 | 1 1 | 90 | | 0.696065 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022510 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018536
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.202441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6781393364 18.4531100296
2 0.8434834644 22.9523526250
3 1.2007101378 32.6729848836
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.084280426923584
@@ 6 2 -197.918936298865759
@@ 6 3 -197.561709625516670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3587 %
Double Excitation Contribution : 3.6413 %
||T1||/||T2|| : 5.1442
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 | | 0.971651 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046147 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046858 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.040282 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.073390 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.054652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9973 %
Double Excitation Contribution : 4.0027 %
||T1||/||T2|| : 4.8973
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 | | 0.965485 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040932 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.078951 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042036 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.061459 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1665 %
Double Excitation Contribution : 7.8335 %
||T1||/||T2|| : 3.4301
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 | | 0.939218 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.069765 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.091209 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.134612 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.057656 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.074722 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.060341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192007
Printed all double excitations greater than 0.055977
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.200710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678136 18.453017
2 0.843480 22.952260
3 1.200709 32.672952
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.561710815876921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3587 %
Double Excitation Contribution : 3.6413 %
||T1||/||T2|| : 5.1442
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 | | 0.971651 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046147 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046858 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.040282 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.073390 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.054652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9973 %
Double Excitation Contribution : 4.0027 %
||T1||/||T2|| : 4.8973
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 | | 0.965485 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040932 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.078951 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042036 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.061459 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1665 %
Double Excitation Contribution : 7.8335 %
||T1||/||T2|| : 3.4301
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 | | 0.939219 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.069765 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.091209 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.134612 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.057656 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.074722 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.060341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192007
Printed all double excitations greater than 0.055977
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= 0.843480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677660 18.440064
2 0.843020 22.939747
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= 0.843020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677659 18.440044
2 0.843019 22.939727
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.919400265755655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4198 %
Double Excitation Contribution : 3.5802 %
||T1||/||T2|| : 5.1896
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 | | 0.971938 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045680 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046371 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039759 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.072311 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution : 3.9280 %
||T1||/||T2|| : 4.9456
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 | | 0.965839 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040542 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.077844 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.041592 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.060379 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.045538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039638
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677480 18.435162
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677479 18.435155
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.084940276204350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4441 %
Double Excitation Contribution : 3.5559 %
||T1||/||T2|| : 5.2079
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 | | 0.972059 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045492 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046172 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039546 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.071887 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037714
*******************************************************************************
--------------------------
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= 1.176219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6600102238 17.9597917833
2 0.8342371027 22.7007463246
3 1.1748741906 31.9699529975
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.102409539448104
@@ 6 2 -197.928182660555336
@@ 6 3 -197.587545572730079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9186 %
Double Excitation Contribution (+/-): 0.2942 % / 0.7872 %
||T1||/||T2|| : 9.5642
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 | | 0.987496 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025205 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032604 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021380 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8142 %
Double Excitation Contribution (+/-): 0.2941 % / 0.8916 %
||T1||/||T2|| : 9.1287
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 | | 0.982819 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036120 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.025059 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.031459 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5628 %
Double Excitation Contribution (+/-): 0.5561 % / 1.8811 %
||T1||/||T2|| : 6.3270
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 | | 0.945654 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.037051 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.046373 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.064511 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.036316 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.032394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031223
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= 1.174874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660006 17.959680
2 0.834233 22.700628
3 1.174870 31.969833
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.587549993593143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9186 %
Double Excitation Contribution (+/-): 0.2942 % / 0.7872 %
||T1||/||T2|| : 9.5642
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 | | 0.987496 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025205 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032604 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021380 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8142 %
Double Excitation Contribution (+/-): 0.2941 % / 0.8916 %
||T1||/||T2|| : 9.1287
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 | | 0.982819 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036120 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.025059 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.031459 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5628 %
Double Excitation Contribution (+/-): 0.5561 % / 1.8811 %
||T1||/||T2|| : 6.3270
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 | | 0.945654 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.037051 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.046373 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.064511 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.036316 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.032394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031223
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= 0.834233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659510 17.946178
2 0.833743 22.687305
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= 0.833743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659509 17.946145
2 0.833742 22.687270
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.928677915166759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9362 %
Double Excitation Contribution (+/-): 0.2895 % / 0.7743 %
||T1||/||T2|| : 9.6437
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 | | 0.987578 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024930 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032117 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020945 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8358 %
Double Excitation Contribution (+/-): 0.2887 % / 0.8754 %
||T1||/||T2|| : 9.2141
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 | | 0.982917 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.035596 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024573 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.030953 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021579
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659299 17.940448
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659299 17.940435
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.103120876603953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9439 %
Double Excitation Contribution (+/-): 0.2874 % / 0.7687 %
||T1||/||T2|| : 9.6794
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 | | 0.987616 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024807 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031910 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020763 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020553
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.202441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6781393364 18.4531100296
2 0.8434834644 22.9523526250
3 1.2007101378 32.6729848836
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.084280426923584
@@ 7 2 -197.918936298865759
@@ 7 3 -197.561709625516642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3587 %
Double Excitation Contribution : 3.6413 %
||T1||/||T2|| : 5.1442
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 | | 0.971651 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046147 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.054652 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.073390 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.040282 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9973 %
Double Excitation Contribution : 4.0027 %
||T1||/||T2|| : 4.8973
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 | | 0.965485 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040932 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.061459 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.078951 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042036 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1665 %
Double Excitation Contribution : 7.8335 %
||T1||/||T2|| : 3.4301
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 | | 0.939218 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.069765 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.091209 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.134612 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.057656 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.060341 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.074722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192007
Printed all double excitations greater than 0.055977
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.200710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678136 18.453017
2 0.843480 22.952260
3 1.200709 32.672952
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.561710815876921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3587 %
Double Excitation Contribution : 3.6413 %
||T1||/||T2|| : 5.1442
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 | | 0.971651 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046147 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.054652 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.073390 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.040282 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9973 %
Double Excitation Contribution : 4.0027 %
||T1||/||T2|| : 4.8973
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 | | 0.965485 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040932 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.061459 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.078951 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042036 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195956
Printed all double excitations greater than 0.040014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1665 %
Double Excitation Contribution : 7.8335 %
||T1||/||T2|| : 3.4301
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 | | 0.939219 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.069765 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.091209 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.134612 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.057656 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.060341 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.074722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192007
Printed all double excitations greater than 0.055977
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= 0.843480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677660 18.440064
2 0.843020 22.939747
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= 0.843020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677659 18.440044
2 0.843019 22.939727
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.919400265755655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4198 %
Double Excitation Contribution : 3.5802 %
||T1||/||T2|| : 5.1896
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 | | 0.971938 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045680 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053642 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.072311 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039759 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution : 3.9280 %
||T1||/||T2|| : 4.9456
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 | | 0.965839 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040542 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.060379 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.077844 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.041592 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.045538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039638
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677480 18.435162
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677479 18.435155
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.084940276204350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4441 %
Double Excitation Contribution : 3.5559 %
||T1||/||T2|| : 5.2079
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 | | 0.972059 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045492 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053248 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.071887 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039546 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037714
*******************************************************************************
--------------------------
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= 1.176219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6600102238 17.9597917833
2 0.8342371027 22.7007463246
3 1.1748741906 31.9699529975
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.102409539448132
@@ 7 2 -197.928182660555336
@@ 7 3 -197.587545572730050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9186 %
Double Excitation Contribution (+/-): 0.2942 % / 0.7872 %
||T1||/||T2|| : 9.5642
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 | | 0.987496 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021380 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028049 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032604 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8142 %
Double Excitation Contribution (+/-): 0.2941 % / 0.8916 %
||T1||/||T2|| : 9.1287
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 | | 0.982819 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.025059 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.031459 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036120 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5628 %
Double Excitation Contribution (+/-): 0.5561 % / 1.8811 %
||T1||/||T2|| : 6.3270
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 | | 0.945654 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.037051 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.032394 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.046373 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.064511 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.036316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031223
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= 1.174874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660006 17.959680
2 0.834233 22.700628
3 1.174870 31.969833
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.587549993593115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9186 %
Double Excitation Contribution (+/-): 0.2942 % / 0.7872 %
||T1||/||T2|| : 9.5642
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 | | 0.987496 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021380 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028049 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032604 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8142 %
Double Excitation Contribution (+/-): 0.2941 % / 0.8916 %
||T1||/||T2|| : 9.1287
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 | | 0.982819 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.025059 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.031459 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036120 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5628 %
Double Excitation Contribution (+/-): 0.5561 % / 1.8811 %
||T1||/||T2|| : 6.3270
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 | | 0.945654 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.037051 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.032394 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.046373 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.064511 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.036316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.031223
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= 0.834233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659510 17.946178
2 0.833743 22.687305
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= 0.833743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659509 17.946145
2 0.833742 22.687270
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.928677915166787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9362 %
Double Excitation Contribution (+/-): 0.2895 % / 0.7743 %
||T1||/||T2|| : 9.6437
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 | | 0.987578 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020945 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027583 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032117 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8358 %
Double Excitation Contribution (+/-): 0.2887 % / 0.8754 %
||T1||/||T2|| : 9.2141
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 | | 0.982917 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024573 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.030953 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.035596 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021579
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659299 17.940448
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659299 17.940435
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.103120876603953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9439 %
Double Excitation Contribution (+/-): 0.2874 % / 0.7687 %
||T1||/||T2|| : 9.6794
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 | | 0.987616 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020763 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027385 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031910 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020553
*******************************************************************************
--------------------------
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= 1.560551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7676214269 20.8880415754
2 0.7704435859 20.9648364281
3 1.3717573610 37.3274165924
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.994798336376078
@@ 8 2 -197.991976177380195
@@ 8 3 -197.390662402307669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5679 %
Double Excitation Contribution : 3.4321 %
||T1||/||T2|| : 5.3044
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 | | 0.693410 |
| 3 6 | 1 1 | 30 | | 0.693410 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.041114 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048595 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.041114 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7195 %
Double Excitation Contribution : 3.2805 %
||T1||/||T2|| : 5.4298
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 | | -0.693769 |
| 3 6 | 1 1 | 30 | | 0.693769 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039695 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048167 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.039695 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.048167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0328 %
Double Excitation Contribution : 99.9672 %
||T1||/||T2|| : 0.0181
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 | | 0.010112 |
| 2 7 | 2 1 | 38 | | 0.006571 |
| 2 7 | 3 1 | 39 | | -0.003902 |
| 3 6 | 1 1 | 30 | | 0.010112 |
| 3 6 | 2 1 | 31 | | 0.006571 |
| 3 6 | 3 1 | 32 | | -0.003902 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.650636 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.650632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.003623
Printed all double excitations greater than 0.199967
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= 1.371757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767298 20.879241
2 0.770107 20.955689
3 1.383592 37.649444
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= 1.383592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767316 20.879730
2 0.770126 20.956201
3 1.382893 37.630430
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= 1.382893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767315 20.879693
2 0.770125 20.956162
3 1.382934 37.631557
Converged root to diff. -0.000041 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.379485431447534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6015 %
Double Excitation Contribution : 3.3985 %
||T1||/||T2|| : 5.3315
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 | | 0.693532 |
| 3 6 | 1 1 | 30 | | 0.693532 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.040700 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048167 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040700 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7518 %
Double Excitation Contribution : 3.2482 %
||T1||/||T2|| : 5.4577
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 | | -0.693885 |
| 3 6 | 1 1 | 30 | | 0.693885 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039283 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047738 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.039283 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.047738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0336 %
Double Excitation Contribution : 99.9664 %
||T1||/||T2|| : 0.0183
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 | | 0.010200 |
| 2 7 | 2 1 | 38 | | 0.006650 |
| 2 7 | 3 1 | 39 | | -0.003945 |
| 3 6 | 1 1 | 30 | | 0.010200 |
| 3 6 | 2 1 | 31 | | 0.006650 |
| 3 6 | 3 1 | 32 | | -0.003945 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.648726 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.648721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.003665
Printed all double excitations greater than 0.199966
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= 0.770125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766548 20.858832
2 0.769326 20.934428
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= 0.769326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766547 20.858803
2 0.769325 20.934397
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.993094798681255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6934 %
Double Excitation Contribution : 3.3066 %
||T1||/||T2|| : 5.4076
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 | | 0.693867 |
| 3 6 | 1 1 | 30 | | 0.693867 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039597 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047020 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.039597 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.047020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8402 %
Double Excitation Contribution : 3.1598 %
||T1||/||T2|| : 5.5360
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 | | -0.694207 |
| 3 6 | 1 1 | 30 | | 0.694207 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038183 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.046592 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.038183 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.046592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035552
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766543 20.858703
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.995876500998776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6934 %
Double Excitation Contribution : 3.3066 %
||T1||/||T2|| : 5.4076
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 | | 0.693867 |
| 3 6 | 1 1 | 30 | | 0.693867 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039597 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047020 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.039597 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.047020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036368
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.547646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7499865193 20.4081713281
2 0.7721308499 21.0107492171
3 1.3146838451 35.7743672250
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.012433244017188
@@ 8 2 -197.990288913378521
@@ 8 3 -197.447735918135578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9795 %
Double Excitation Contribution (+/-): 0.2585 % / 0.7620 %
||T1||/||T2|| : 9.8484
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 | | 0.700883 |
| 3 6 | 1 1 | 30 | | 0.700883 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023277 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8804 %
Double Excitation Contribution (+/-): 0.2887 % / 0.8309 %
||T1||/||T2|| : 9.3979
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 | | -0.701486 |
| 3 6 | 1 1 | 30 | | 0.701486 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023607 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0306 %
Double Excitation Contribution (+/-): 19.6351 % / 80.3344 %
||T1||/||T2|| : 0.0175
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 | | 0.009946 |
| 2 7 | 2 1 | 38 | | 0.004564 |
| 2 7 | 3 1 | 39 | | -0.005232 |
| 3 6 | 1 1 | 30 | | -0.009946 |
| 3 6 | 2 1 | 31 | | -0.004570 |
| 3 6 | 3 1 | 32 | | 0.005233 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.407020 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.580211 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.580212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.003497
Printed all double excitations greater than 0.199969
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= 1.314684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749558 20.396523
2 0.771724 20.999670
3 1.329781 36.185172
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= 1.329781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749603 20.397737
2 0.771747 21.000315
3 1.328872 36.160459
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= 1.328872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749600 20.397664
2 0.771745 21.000240
3 1.328927 36.161951
Converged root to diff. -0.000055 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.433492475905837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9929 %
Double Excitation Contribution (+/-): 0.2551 % / 0.7520 %
||T1||/||T2|| : 9.9146
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 | | 0.700932 |
| 3 6 | 1 1 | 30 | | 0.700933 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023009 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8950 %
Double Excitation Contribution (+/-): 0.2847 % / 0.8203 %
||T1||/||T2|| : 9.4604
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 | | -0.701539 |
| 3 6 | 1 1 | 30 | | 0.701539 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023340 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0322 %
Double Excitation Contribution (+/-): 19.2033 % / 80.7645 %
||T1||/||T2|| : 0.0179
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 | | 0.010242 |
| 2 7 | 2 1 | 38 | | 0.004547 |
| 2 7 | 3 1 | 39 | | -0.005320 |
| 3 6 | 1 1 | 30 | | -0.010242 |
| 3 6 | 2 1 | 31 | | -0.004547 |
| 3 6 | 3 1 | 32 | | 0.005320 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.399988 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.579506 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.579505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.003587
Printed all double excitations greater than 0.199968
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= 0.771745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748822 20.376479
2 0.771028 20.980744
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= 0.771028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748820 20.376437
2 0.771027 20.980701
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.991393161474747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0178 %
Double Excitation Contribution (+/-): 0.2488 % / 0.7334 %
||T1||/||T2|| : 10.0407
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 | | 0.701025 |
| 3 6 | 1 1 | 30 | | 0.701025 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022515 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9244 %
Double Excitation Contribution (+/-): 0.2767 % / 0.7989 %
||T1||/||T2|| : 9.5902
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 | | -0.701647 |
| 3 6 | 1 1 | 30 | | 0.701647 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022809 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020742
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748800 20.375877
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.013620038587959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0187 %
Double Excitation Contribution (+/-): 0.2485 % / 0.7328 %
||T1||/||T2|| : 10.0451
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 | | 0.701028 |
| 3 6 | 1 1 | 30 | | 0.701028 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022500 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019812
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.2330905829
Total MP2 energy: -198.7454221375
Total CC2 energy: -198.7474532074
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9888757 | 26.90868 | 217033.132 | 97.78 |
| ^1Ag | 2 | 1.0828123 | 29.46482 | 237649.817 | 97.04 |
| ^1Ag | 3 | 1.2282577 | 33.42259 | 269571.406 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9231020 | 25.11888 | 202597.468 | 99.36 |
| ^3Ag | 2 | 0.9616332 | 26.16737 | 211054.095 | 99.21 |
| ^3Ag | 3 | 1.1641863 | 31.67912 | 255509.365 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6242270 | 16.98608 | 137001.993 | 97.00 |
| ^1B3u | 2 | 1.0347875 | 28.15800 | 227109.597 | 97.81 |
| ^1B3u | 3 | 1.2538795 | 34.11980 | 275194.738 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5922945 | 16.11715 | 129993.626 | 99.01 |
| ^3B3u | 2 | 0.9793604 | 26.64975 | 214944.754 | 99.27 |
| ^3B3u | 3 | 1.2157191 | 33.08140 | 266819.496 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6242270 | 16.98608 | 137001.993 | 97.00 |
| ^1B2u | 2 | 1.0347875 | 28.15800 | 227109.597 | 97.81 |
| ^1B2u | 3 | 1.2538795 | 34.11980 | 275194.738 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5922945 | 16.11715 | 129993.626 | 99.01 |
| ^3B2u | 2 | 0.9793604 | 26.64975 | 214944.754 | 99.27 |
| ^3B2u | 3 | 1.2157191 | 33.08140 | 266819.496 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9847311 | 26.79590 | 216123.501 | 97.56 |
| ^1B1g | 2 | 0.9888757 | 26.90868 | 217033.137 | 97.39 |
| ^1B1g | 3 | 1.3345184 | 36.31409 | 292892.931 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9616338 | 26.16739 | 211054.215 | 99.21 |
| ^3B1g | 2 | 0.9857202 | 26.82281 | 216340.576 | 99.12 |
| ^3B1g | 3 | 1.3210271 | 35.94698 | 289931.939 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7636500 | 20.77997 | 167601.803 | 97.46 |
| ^1B1u | 2 | 0.8070358 | 21.96056 | 177123.877 | 97.14 |
| ^1B1u | 3 | 1.1219388 | 30.52951 | 246237.098 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7152308 | 19.46242 | 156975.022 | 99.26 |
| ^3B1u | 2 | 0.7452734 | 20.27992 | 163568.610 | 99.17 |
| ^3B1u | 3 | 1.0874771 | 29.59176 | 238673.639 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6743017 | 18.34868 | 147992.124 | 97.28 |
| ^1B2g | 2 | 0.8395948 | 22.84654 | 184269.768 | 97.06 |
| ^1B2g | 3 | 1.1968459 | 32.56783 | 262677.312 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6554564 | 17.83588 | 143856.056 | 99.11 |
| ^3B2g | 2 | 0.8299117 | 22.58305 | 182144.571 | 99.04 |
| ^3B2g | 3 | 1.1716462 | 31.88211 | 257146.606 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6743017 | 18.34868 | 147992.124 | 97.28 |
| ^1B3g | 2 | 0.8395948 | 22.84654 | 184269.768 | 97.06 |
| ^1B3g | 3 | 1.1968459 | 32.56783 | 262677.312 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6554564 | 17.83588 | 143856.056 | 99.11 |
| ^3B3g | 2 | 0.8299117 | 22.58305 | 182144.571 | 99.04 |
| ^3B3g | 3 | 1.1716462 | 31.88211 | 257146.606 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7636498 | 20.77997 | 167601.764 | 97.46 |
| ^1Au | 2 | 0.7661943 | 20.84921 | 168160.203 | 97.54 |
| ^1Au | 3 | 1.5600843 | 42.45205 | 342398.918 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7452745 | 20.27995 | 163568.841 | 99.17 |
| ^3Au | 2 | 0.7678480 | 20.89421 | 168523.155 | 99.10 |
| ^3Au | 3 | 1.5466005 | 42.08514 | 339439.577 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7585774862
2 ^1Ag -197.6646409572
3 ^1Ag -197.5191954940
1 ^3Ag -197.8243512142
2 ^3Ag -197.7858199871
3 ^3Ag -197.5832668693
1 ^1B3u -198.1232261915
2 ^1B3u -197.7126657361
3 ^1B3u -197.4935737095
1 ^3B3u -198.1551586607
2 ^3B3u -197.7680928365
3 ^3B3u -197.5317341205
1 ^1B2u -198.1232261915
2 ^1B2u -197.7126657361
3 ^1B2u -197.4935737095
1 ^3B2u -198.1551586607
2 ^3B2u -197.7680928365
3 ^3B2u -197.5317341205
1 ^1B1g -197.7627220728
2 ^1B1g -197.7585774639
3 ^1B1g -197.4129348100
1 ^3B1g -197.7858194380
2 ^3B1g -197.7617330068
3 ^3B1g -197.4264260826
1 ^1B1u -197.9838031989
2 ^1B1u -197.9404174352
3 ^1B1u -197.6255144259
1 ^3B1u -198.0322223744
2 ^3B1u -198.0021797788
3 ^3B1u -197.6599760835
1 ^1B2g -198.0731514685
2 ^1B2g -197.9078583586
3 ^1B2g -197.5506073006
1 ^3B2g -198.0919967839
2 ^3B2g -197.9175414685
3 ^3B2g -197.5758070520
1 ^1B3g -198.0731514685
2 ^1B3g -197.9078583586
3 ^1B3g -197.5506073006
1 ^3B3g -198.0919967839
2 ^3B3g -197.9175414685
3 ^3B3g -197.5758070520
1 ^1Au -197.9838033748
2 ^1Au -197.9812589381
3 ^1Au -197.1873689342
1 ^3Au -198.0021787246
2 ^3Au -197.9796052077
3 ^3Au -197.2008526843
Total SCF energy: -198.2330905829
Total RSTAR energy: -198.7474532074
Total CCSD energy: -198.7520828636
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9890861 | 26.91440 | 217079.300 | 97.50 |
| ^1Ag | 2 | 1.0890619 | 29.63488 | 239021.447 | 96.92 |
| ^1Ag | 3 | 1.2304315 | 33.48174 | 270048.489 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9230731 | 25.11810 | 202591.127 | 99.38 |
| ^3Ag | 2 | 0.9624744 | 26.19026 | 211238.723 | 99.22 |
| ^3Ag | 3 | 1.1646223 | 31.69098 | 255605.045 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6299209 | 17.14102 | 138251.656 | 96.98 |
| ^1B3u | 2 | 1.0334524 | 28.12167 | 226816.573 | 97.37 |
| ^1B3u | 3 | 1.2550906 | 34.15275 | 275460.535 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5970155 | 16.24562 | 131029.757 | 99.08 |
| ^3B3u | 2 | 0.9764175 | 26.56967 | 214298.879 | 99.17 |
| ^3B3u | 3 | 1.2149970 | 33.06175 | 266661.007 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6299209 | 17.14102 | 138251.656 | 96.98 |
| ^1B2u | 2 | 1.0334524 | 28.12167 | 226816.573 | 97.37 |
| ^1B2u | 3 | 1.2550906 | 34.15275 | 275460.535 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5970155 | 16.24562 | 131029.757 | 99.08 |
| ^3B2u | 2 | 0.9764175 | 26.56967 | 214298.879 | 99.17 |
| ^3B2u | 3 | 1.2149970 | 33.06175 | 266661.007 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9856794 | 26.82170 | 216331.627 | 97.34 |
| ^1B1g | 2 | 0.9890860 | 26.91440 | 217079.285 | 97.04 |
| ^1B1g | 3 | 1.3350851 | 36.32951 | 293017.314 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9624747 | 26.19027 | 211238.771 | 99.22 |
| ^3B1g | 2 | 0.9859331 | 26.82861 | 216387.310 | 99.11 |
| ^3B1g | 3 | 1.3237781 | 36.02183 | 290535.700 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7648116 | 20.81158 | 167856.745 | 97.21 |
| ^1B1u | 2 | 0.8114002 | 22.07932 | 178081.751 | 96.98 |
| ^1B1u | 3 | 1.1273597 | 30.67702 | 247426.849 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7156469 | 19.47374 | 157066.343 | 99.28 |
| ^3B1u | 2 | 0.7466689 | 20.31789 | 163874.880 | 99.18 |
| ^3B1u | 3 | 1.0906578 | 29.67831 | 239371.725 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6761044 | 18.39774 | 148387.772 | 97.03 |
| ^1B2g | 2 | 0.8413544 | 22.89442 | 184655.945 | 96.79 |
| ^1B2g | 3 | 1.2024414 | 32.72009 | 263905.377 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6573838 | 17.88832 | 144279.074 | 99.12 |
| ^3B2g | 2 | 0.8314050 | 22.62368 | 182472.297 | 99.05 |
| ^3B2g | 3 | 1.1762188 | 32.00654 | 258150.196 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6761044 | 18.39774 | 148387.772 | 97.03 |
| ^1B3g | 2 | 0.8413544 | 22.89442 | 184655.945 | 96.79 |
| ^1B3g | 3 | 1.2024414 | 32.72009 | 263905.377 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6573838 | 17.88832 | 144279.074 | 99.12 |
| ^3B3g | 2 | 0.8314050 | 22.62368 | 182472.297 | 99.05 |
| ^3B3g | 3 | 1.1762188 | 32.00654 | 258150.196 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7648116 | 20.81158 | 167856.748 | 97.21 |
| ^1Au | 2 | 0.7674898 | 20.88446 | 168444.544 | 97.34 |
| ^1Au | 3 | 1.5605514 | 42.46476 | 342501.443 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7466690 | 20.31790 | 163874.912 | 99.18 |
| ^3Au | 2 | 0.7690591 | 20.92716 | 168788.951 | 99.11 |
| ^3Au | 3 | 1.5476463 | 42.11360 | 339669.098 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7629967868
2 ^1Ag -197.6630210103
3 ^1Ag -197.5216514031
1 ^3Ag -197.8290097600
2 ^3Ag -197.7896084138
3 ^3Ag -197.5874605771
1 ^1B3u -198.1221619624
2 ^1B3u -197.7186305056
3 ^1B3u -197.4969923071
1 ^3B3u -198.1550673576
2 ^3B3u -197.7756653185
3 ^3B3u -197.5370859035
1 ^1B2u -198.1221619624
2 ^1B2u -197.7186305056
3 ^1B2u -197.4969923071
1 ^3B2u -198.1550673576
2 ^3B2u -197.7756653185
3 ^3B2u -197.5370859035
1 ^1B1g -197.7664034374
2 ^1B1g -197.7629968535
3 ^1B1g -197.4169977316
1 ^3B1g -197.7896081968
2 ^3B1g -197.7661497248
3 ^3B1g -197.4283048002
1 ^1B1u -197.9872712525
2 ^1B1u -197.9406826982
3 ^1B1u -197.6247231768
1 ^3B1u -198.0364359405
2 ^3B1u -198.0054139641
3 ^3B1u -197.6614250230
1 ^1B2g -198.0759784198
2 ^1B2g -197.9107284658
3 ^1B2g -197.5496414796
1 ^3B2g -198.0946990276
2 ^3B2g -197.9206778958
3 ^3B2g -197.5758640140
1 ^1B3g -198.0759784198
2 ^1B3g -197.9107284658
3 ^1B3g -197.5496414796
1 ^3B3g -198.0946990276
2 ^3B3g -197.9206778958
3 ^3B3g -197.5758640140
1 ^1Au -197.9872712386
2 ^1Au -197.9845930441
3 ^1Au -197.1915314491
1 ^3Au -198.0054138164
2 ^3Au -197.9830238067
3 ^3Au -197.2044365632
Total SCF energy: -198.2330905829
Total RSTAR energy: -198.7520828636
Total CC3 energy: -198.7624197633
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9906123 | 26.95593 | 217414.266 | 97.05 |
| ^1Ag | 2 | 1.0897530 | 29.65369 | 239173.145 | 96.11 |
| ^1Ag | 3 | 1.2305884 | 33.48601 | 270082.940 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9259281 | 25.19579 | 203217.734 | 99.27 |
| ^3Ag | 2 | 0.9646326 | 26.24899 | 211712.389 | 99.08 |
| ^3Ag | 3 | 1.1659386 | 31.72680 | 255893.945 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6318526 | 17.19358 | 138675.624 | 96.32 |
| ^1B3u | 2 | 1.0326488 | 28.09980 | 226640.210 | 96.87 |
| ^1B3u | 3 | 1.2540488 | 34.12440 | 275231.887 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5993748 | 16.30982 | 131547.567 | 98.88 |
| ^3B3u | 2 | 0.9757049 | 26.55028 | 214142.466 | 99.00 |
| ^3B3u | 3 | 1.2141190 | 33.03786 | 266468.314 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6318526 | 17.19358 | 138675.624 | 96.32 |
| ^1B2u | 2 | 1.0326488 | 28.09980 | 226640.210 | 96.87 |
| ^1B2u | 3 | 1.2540488 | 34.12440 | 275231.887 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5993748 | 16.30982 | 131547.567 | 98.88 |
| ^3B2u | 2 | 0.9757049 | 26.55028 | 214142.466 | 99.00 |
| ^3B2u | 3 | 1.2141190 | 33.03786 | 266468.314 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9875523 | 26.87266 | 216742.665 | 96.85 |
| ^1B1g | 2 | 0.9906117 | 26.95591 | 217414.131 | 96.47 |
| ^1B1g | 3 | 1.3330591 | 36.27438 | 292572.641 | 91.22 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9646368 | 26.24910 | 211713.314 | 99.08 |
| ^3B1g | 2 | 0.9878838 | 26.88168 | 216815.425 | 98.93 |
| ^3B1g | 3 | 1.3236815 | 36.01921 | 290514.514 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7665469 | 20.85880 | 168237.603 | 96.69 |
| ^1B1u | 2 | 0.8129670 | 22.12196 | 178425.620 | 96.38 |
| ^1B1u | 3 | 1.1290283 | 30.72242 | 247793.063 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7183160 | 19.54637 | 157652.130 | 99.14 |
| ^3B1u | 2 | 0.7487971 | 20.37580 | 164341.957 | 99.02 |
| ^3B1u | 3 | 1.0928035 | 29.73669 | 239842.634 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6774795 | 18.43515 | 148689.559 | 96.44 |
| ^1B2g | 2 | 0.8430195 | 22.93973 | 185021.392 | 96.07 |
| ^1B2g | 3 | 1.2007089 | 32.67295 | 263525.151 | 92.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6592989 | 17.94044 | 144699.379 | 98.94 |
| ^3B2g | 2 | 0.8337418 | 22.68727 | 182985.183 | 98.84 |
| ^3B2g | 3 | 1.1748698 | 31.96983 | 257854.107 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6774795 | 18.43515 | 148689.559 | 96.44 |
| ^1B3g | 2 | 0.8430195 | 22.93973 | 185021.392 | 96.07 |
| ^1B3g | 3 | 1.2007089 | 32.67295 | 263525.151 | 92.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6592989 | 17.94044 | 144699.379 | 98.94 |
| ^3B3g | 2 | 0.8337418 | 22.68727 | 182985.183 | 98.84 |
| ^3B3g | 3 | 1.1748698 | 31.96983 | 257854.107 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7665433 | 20.85870 | 168236.798 | 96.69 |
| ^1Au | 2 | 0.7693250 | 20.93440 | 168847.311 | 96.84 |
| ^1Au | 3 | 1.3829343 | 37.63156 | 303519.000 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7487997 | 20.37588 | 164342.542 | 99.02 |
| ^3Au | 2 | 0.7710266 | 20.98070 | 169220.778 | 98.92 |
| ^3Au | 3 | 1.3289273 | 36.16195 | 291665.824 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7718074688
2 ^1Ag -197.6726667224
3 ^1Ag -197.5318313321
1 ^3Ag -197.8364916274
2 ^3Ag -197.7977871328
3 ^3Ag -197.5964811478
1 ^1B3u -198.1305671232
2 ^1B3u -197.7297709762
3 ^1B3u -197.5083710021
1 ^3B3u -198.1630449415
2 ^3B3u -197.7867148892
3 ^3B3u -197.5483007783
1 ^1B2u -198.1305671232
2 ^1B2u -197.7297709762
3 ^1B2u -197.5083710021
1 ^3B2u -198.1630449415
2 ^3B2u -197.7867148892
3 ^3B2u -197.5483007783
1 ^1B1g -197.7748675079
2 ^1B1g -197.7718080844
3 ^1B1g -197.4293607112
1 ^3B1g -197.7977829167
2 ^3B1g -197.7745359916
3 ^3B1g -197.4387382289
1 ^1B1u -197.9958728339
2 ^1B1u -197.9494528129
3 ^1B1u -197.6333914847
1 ^3B1u -198.0441037993
2 ^3B1u -198.0136227026
3 ^3B1u -197.6696163049
1 ^1B2g -198.0849402762
2 ^1B2g -197.9194002658
3 ^1B2g -197.5617108159
1 ^3B2g -198.1031208766
2 ^3B2g -197.9286779152
3 ^3B2g -197.5875499936
1 ^1B3g -198.0849402762
2 ^1B3g -197.9194002658
3 ^1B3g -197.5617108159
1 ^3B3g -198.1031208766
2 ^3B3g -197.9286779152
3 ^3B3g -197.5875499936
1 ^1Au -197.9958765010
2 ^1Au -197.9930947987
3 ^1Au -197.3794854314
1 ^3Au -198.0136200386
2 ^3Au -197.9913931615
3 ^3Au -197.4334924759
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 18547.327 3642.389
Date and time (Linux) : Wed Oct 9 11:08:11 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 9 minutes 8 seconds
Total wall time used in DALTON: 1 hour 0 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 11:08:11 2019
Host name : nazare014.cluster
Reference in New Issue Copy Permalink